Source: https://www.engr.psu.edu/adri/Publications.aspx
Timestamp: 2019-04-20 10:51:37+00:00

Document:
1. Abrahamson, J., Jain, A., van Duin, A.C.T. and vanderWal, R. (2018) Carbon structure and resulting graphitizability upon oxygen evolution. Carbon 135, 171-179.
2. Abrahamson, J., Jain, A., van Duin, A.C.T. and vanderWal, R. (2018) Trajectories of graphitizable anthracene coke and non-graphitizable sucrose char during the earliest stages of annealing by rapid CO2 laser heating. Journal of Carbon research 4, 36.
3. Alves da Cunha, J.R., Paupitz, R., Yoon, K., Elias, A.L., Carozzo, V., Alcantra, P., Fujisawa, K., Perea-Lopez, N., Araujo, P.T., van Duin, A.C.T. and Terrones, M. (2018) Raman spectroscopy revealing noble gas adsorption on single-walled carbon nanotube bundles. Carbon 127, 312-319.
4. Aral, G., Islam, M. and van Duin, A.C.T. (2018) Role of surface oxidation on the size dependent mechanical properties of nickel nanowires. Phys. Chem. Chem. Phys. 20, 284-298.
5. Aral, G., Islam, M., Wang, Y. and van Duin, A.C.T. (2018) Oxyhydroxide of metallic nanowires in a molecular H2O and H2O2 environment and their effects on mechanical properties. Phys. Chem. Chem. Phys. 20, 17289-17303.
6. Domínguez-Gutiérrez, F., Krstic, P., Allain, J.P., Bedoya, F., Islam, M., Lotfi, R. and van Duin, A.C.T. (2018) Deuterium uptake and sputtering of simultaneous lithiated, boronized and oxidized carbon surfaces irradiated by low-energy deuterium. Journal of Applied Physics 123, 195901.
7. Dong, D., Zhang, W., van Duin, A.C.T. and Bedrov, D. (2018) Grotthuss vs Vehicular Transport of Hydroxide in Anion-exchange Membranes. A Combined Reactive and Nonreactive Molecular Dynamics Simulation Study. Journal of Physical Chemistry Letters 9, 825-829.
8. Hasanian, M., Mortazavi, B., Ostadhossein, A., Rabczuk, T. and van Duin, A.C.T. (2018) Reactive molecular dynamics investigation of mechanical properties of hydrogenated and defective MoS2. Extreme Mechanics Letters 22, 157-164.
9. Jonayat, A., Kramer, A., Bignardi, L., Lacovig, P., Lizzit, S., van Duin, A.C.T., Batzill, M. and Janik, M. (2018) A First-principles and Experimental Study of Stability of Surface-confined Mixed Metal Oxides with Corundum Structure (Fe2O3, Cr2O3, V2O3). Phys. Chem. Chem. Phys. accepted for publication.
10. Kanski, M., Maciazek, D., Postawa, Z., van Duin, A. C. T., Ashraf, C., & Garrison, B. J. (2018). Development of a Charge-Implicit ReaxFF Potential for Hydrocarbon Systems. Journal of Physical Chemistry Letters, accepted for publication.
11. Kumar, G., Van Cleve, T., Park, J., van Duin, A., Medlin, J.W. and Janik, M.J. (2018) Thermodynamics of alkanethiol self-assembled monolayer assembly on Pd surfaces. Langmuir 34, 6346-6357.
12. Lotfi, R., Naguib, M., Yilmaz, D., Nanda, J. and van Duin, A.C.T. (2018) A Comparative Study on the Oxidation of Two-Dimensional Ti3C2 MXene Structures in Different Environments using ReaxFF Molecular Dynamics Simulations. Journal of Materials Chemistry A accepted for publication.
13. Lotfi, R., van Duin, A.C.T. and Biswas, M.M. (2018) Molecular Dynamics Simulations of a Perfluoropolyether Lubricant Degradation in the Presence of Oxygen, Water and Oxide Nanoparticles Using ReaxFF Reactive Force Field. Journal of Physical Chemistry C 122, 2684-2695.
14. Manzano, H., Zhang, W., Raju, M., Dolado, J.S., Lopez-Arbeloa, I. and van Duin, A.C.T. (2018) Benchmark of ReaxFF force field for Subcritical and Supercritical Water. Journal of Chemical Physics published online.
15. Medina-Ramos, J., Zhang, W., Yoon, K., Bai, P., Chemburkar, A., Tang, W., Atifii, A., Lee, S.S., Fister, T., Ingram, B.J., van Duin, A.C.T., Neurock, M., Rosenthal, J. and Fenter, P. (2018) Cathodic Corrosion at the Bismuth-Ionic Liquid Electrolyte Interface under Conditions for CO2 Reduction. Chemistry of Materials 30, 2362-2373.
16. Ostadhossein, A., Yoon, K., van Duin, A.C.T., Seo, J.W. and Seveno, D. (2018) Do Nickel and Iron Catalyst Nanoparticles affect the Mechanical Strength of Carbon Nanotubes? Extreme Mechanics Letters published online.
17. Raju, M., van Duin, A.C.T. and Ihme, M. (2018) Phase transitions of ordered ice in graphene nanocapillaries and carbon nanotubes. Scientific Reports 8, 3851.
18. Raju, M., van Duin, A.C.T. and Ihme, M. (2018) Single-layer graphyne membranes for reverse osmosis water desalination at realistic pressures. Nanoscale 10, 3969.
19. Sang, X., Xie, Y., Yilmaz, D.E., Lotfi, R., Alhabeb, M., Ostadhossein, A., Anasori, B., Sun, W., Li, X., Xiao, K., Kent, P.R.C., van Duin, A.C.T., Gogotsi, Y. and Unocic, R.R. (2018) Homoepitaxial growth of 2D titanium carbide MXenes. Nature Communications 9, 2266.
20. Sengul, M.Y., Randall, C. and van Duin, A.C.T. (2018) ReaxFF Molecular Dynamics simulation of intermolecular structure formation in acetic acid-water mixtures at elevated temperatures and pressures. Journal of Chemical Physics 148, 164506.
21. Yilmaz, D., Lotfi, R., Ashraf, C., Hong, S. and van Duin, A.C.T. (2018) Defect Creation on Two Dimensional MoS2 Structures by using Graphene Layer and Potato Stamp Concept - A ReaxFF molecular dynamics study. Journal of Physical Chemistry published online.
22. Zhang, W. and van Duin, A.C.T. (2018) Improvement of the ReaxFF Description for Functionalized Hydrocarbon/Water Weak Interactions in the Condensed Phase. Journal of Physical Chemistry B 122, 4083-4092.
23. Zhang, Y., van Duin, A.C.T. and Luo, K. (2018) Investigation of Ethanol Oxidation over Aluminum Nanoparticle by ReaxFF Molecular Dynamics Simulation. Fuel 234, 94-100.
24. Zhong, Q., Mao, Q., Xiao, J., van Duin, A.C.T. and Mathews, J.P. (2018) Sulfur Removal from Petroleum Coke during High-Temperature Pyrolysis. Analysis from TG-MS Data and ReaxFF Simulations. Journal of Analytical and Applied Pyrolysis acceped for publication.
1. Alves da Cunha, J. R., Paupitz, R., Yoon, K., Elias, A. L., Carozzo, V., Alcantra, P., . . . Terrones, M. (2017). Raman spectroscopy revealing noble gas adsorption on single-walled carbon nanotube bundles. Carbon, accepted for publication.
2. Aral, G., Islam, M., & van Duin, A. C. T. (2017). Role of surface oxidation on the size dependent mechanical properties of nickel nanowires. Phys. Chem. Chem. Phys., accepted for publication.
4. Ashraf, C. and van Duin, A.C.T. (2017) Extension of the ReaxFF Combustion Force Field Towards Syngas Combustion and Initial Oxidation Kinetics. Journal of Physical Chemistry accepted for publication.
5. Ashraf, C., Jain, A., Xuan, Y. and van Duin, A.C.T. (2017) ReaxFF Based Molecular Dynamics Simulations of Ignition Front Propagation in Hydrocarbon/Oxygen Mixtures under High Temperature and Pressure Conditions. Phys. Chem. Chem. Phys. published online.
8. Fantauzzi, D., Calderon, S.K., Mueller, J.E., Jacob, T., Grabau, M., Papp, C., Steinruck, H.-P., Senftle, T. and van Duin, A.C.T. (2017) Growth of stable surface oxides on Pt(111) at near ambient pressures. Angewandte Chemie International Edition published online.
14. Mishra, R. T., Mohamed, A. K., Geissbuhler, D., Manzano, H., Jamil, T., Shahsavari, R., . . . Bowen, P. (2017). CEMFF: A force field database for cementitious materials- validations, applications and opportunities. Journal: Cement and Concrete Research, accepted for publication.
17. Ostadhossein, A., Rahnamoun, A., Wang, Y., Zhao, P., Zhang, S., Crespi, V.H. and van Duin, A.C.T. (2017) ReaxFF Reactive Force-Field Study of Molybdenum Disulfide (MoS2). Journal of Physical Chemistry Letters 8, 631-640.
18. Ostadhossein, A., Yoon, K., van Duin, A. C. T., Seo, J. W., & Seveno, D. (2017). Do Nickel and Iron Catalyst Nanoparticles affect the Mechanical Strength of Carbon Nanotubes? Extreme Mechanics Letters, accepted for publication.
19. Osti, N., Naguib, M., Cheng, Y., Daemen, L. L., Ganeshan, K., Shin, Y. K., . . . Mamontov, E. (2017). Influence of Metal Ions Intercalation on the Vibrational Dynamics of Water Confined Between MXenes Layers. Physical Review Materials, 1, 065406.
21. Senftle, T.P., van Duin, A.C.T. and Janik, M.J. (2017) Methane Activation at the Pd/CeO2 Interface. ACS Catalysis 7, 327-332.
23. Thompson, M. W., Dyatkin, B., Wang, H.-W., Turner, C. H., Sang, X., Unocic, R. R., . . . Cummings, P. T. (2017). An Atomistic Carbide-Derived Carbon Model Generated Using ReaxFF-based Quenched Molecular Dynamics. Journal of Carbon research, accepted for publication.
24. Wen, J., Ma, T.-B., Zhang, W., van Duin, A.C.T. and Lu, X. (2017) Surface Orientation and Temperature Effects on Interaction of Silicon with Water: Molecular Dynamics Simulations Using ReaxFF Reactive Force Field. Journal of Physical Chemistry accepted for publication.
26. Yeon, J., Adams, H. L., Junkermeier, C., van Duin, A. C. T., Tysoe, W. T., & Martini, A. (2017). Development of a ReaxFF force field for Cu/S/C/H and reactive MD simulations of methyl thiolate decomposition on Cu (100) Journal of Physical Chemistry, accepted for publication.
27. Zhang, C., van Duin, A.C.T., Seo, J.W. and Seveno, D. (2017) Weakening effect of nickel catalyst particles on the mechanical strength of the carbon nanotube/carbon fiber junction. Carbon Published online.
1. Aral, G., Wang, Y.-J., Shigenobu, O. and van Duin, A.C.T. (2016) Effect of Oxidation on Deformation of Iron Nanowires: Insights from Reactive Molecular Dynamics Simulation. Journal of Applied Physics 120, 135104.
2. Furman, D., Dubnikova, F., van Duin, A. C. T., Zeiri, Y., and Kosloff, R., 2016. Reactive Force Field for Liquid Hydrazoic Acid with Applications to Detonation Chemistry Journal of Physical Chemistry C accepted for publication.
3. Gai, L., Shin, Y.K., Raju, M., van Duin, A.C.T. and Raman, S. (2016) Atomistic adsorption of oxygen and hydrogen on platinum catalysts by hybrid grand canonical Monte Carlo/reactive molecular dynamics Journal of Physical Chemistry C 120, 9780-9793.
4. Golkaram, M. and van Duin, A. C. T., 2016. Revealing Graphene Oxide Toxicity Mechanisms: A Reactive Molecular Dynamics Study. Material Discovery published online.
5. Gonzalez, R.I., Valencia, F., Mella, J., van Duin, A.C.T., Kiwi, M. and Bringa, E. (2016) Metal-Nanotube composites as radiation resistant materials. Applied Physics Letters 109, 033108.
6. Hong, S. and van Duin, A.C.T. (2016) Atomistic-Scale Analysis of Carbon Coating and Its Effect on the Oxidation of Aluminum Nanoparticles by ReaxFF-Molecular Dynamics Simulations. Journal of Physical Chemistry C 120, 9464-9474.
7. Islam, M. and van Duin, A.C.T. (2016) Reductive Decomposition Reactions of Ethylene Carbonate via Explicit Electrons: An eReaxFF Molecular Dynamics Study. Journal of Physical Chemistry published online.
8. Islam, M., Kolesov, G., Verstraelen, T., Kaxiras, E. and van Duin, A.C.T. (2016) eReaxFF: A Pseudo-Classical Treatment of Explicit Electrons in ReaxFF Reactive Force Field Simulations. Journal of Chemical Theory and Computation 12, 3463-3472.
9. Islam, M., Zou, C., van Duin, A., and Raman, S., 2016. Interaction of Hydrogen with the Iron and Iron Carbide Interfaces: A ReaxFF Molecular Dynamics Study. Phys. Chem. Chem. Phys. 18, 761-771.
10. Kim, S.-Y., Ostadhossein, A., van Duin, A. C. T., Xia, X., Gao, H., and Qi, Y., 2016. Self-generated concentration and modulus gradients in Al2O3 coating during lithiation protects Si nano-wire electrode. Phys. Chem. Chem. Phys. published online.
11. LLoyd, A., Cornhill, D., van Duin, A. C. T., van Duin, D., Smith, R., Kenny, S. D., Cornil, J., and Beljonne, D., 2016. Development of a ReaxFF potential for Ag/Zn/O and application to Ag deposition on ZnO. Surface Science 645, 67-73.
12. Lotfi, R., van Duin, A.C.T., Jonayat, A., Biswas, M.M. and Hempstead, R. (2016) A Reactive Force Field Study on the interaction of lubricant with diamond like carbon structures Journal of Physical Chemistry C 120, 27443-27451.
13. Mao, Q., van Duin, A. and Luo, K. (2016) Investigation of Methane Oxidation by Palladium-Based Catalyst via ReaxFF Molecular Dynamics Simulation. Proceedings of the Combustion Institute published online.
14. Mortazavi, B., Ostadhossein, A., Rabczuk, T. and van Duin, A.C.T. (2016) Mechanical response of all-MoS2 single-layer hetrostructures: A ReaxFF investigation. Physical Chemistry Chemical Physics 18, 23695-23701.
15. Ostadhossein, A., Kim, S.-Y., Qi, Y., Cubuk, E. D., and van Duin, A. C. T., 2016. Atomic insight into the lithium storage and diffusion mechanism of SiO2/Al2O3 electrodes of Li-ion batteries: ReaxFF reactive force field modeling. Journal of Physical Chemistry accepted for publication.
16. Osti, N.C., Naguib, M., Ostadhossein, A., Xie, Y., Kent, P.C., Dyatkin, B., Rother, G., Heller, W.T., van Duin, A.C.T., Gogotsi, Y., Wesolowski, D.J. and Mamontov, E. (2016) Effect of Metal Ion Intercalation on the Structure of MXene and Wa-ter Dynamics on its Internal Surfaces. Applied Materials & Interfaces 8, 8859-8863.
17. Pathak, A.D., Nedea, S.V., van Duin, A.C.T., Smeulders, D., Zondag, H. and Rindt, C. (2016) Reactive Force Field development for Magnesium chloride hydrates and its application. Physical Chemistry Chemical Physics 18, 15838-15847.
18. Rahnamoun, A. and van Duin, A. C. T., 2016. Study of Ice Cluster-Amorphous Silica Collision in the Extreme Space Environment using the ReaxFF reactive force field molecular dynamics simulation method. Journal of Applied Physics accepted for publication.
19. Rimsza, J.M., Yeon, J., van Duin, A.C.T. and Du, J. (2016) ReaxFF and ab initio molecular dynamics simulations of water-nanoporous silica interactions. Journal of Physical Chemistry 120, 24803-24816.
20. Senftle, T., Hong, S., Islam, M., Kylasa, S. B., Zhang, Y., Shin, Y. K., Junkermeier, C., Engel-Herbert, R., Janik, M., Aktulga, H. M., Verstraelen, T., Grama, A. Y., and van Duin, A. C. T., 2016. The ReaxFF Reactive Force-field: Development, Applications, and Future Directions. Nature Computational Materials 2, 15011.
21. Shin, Y.K., Gai, L., Raman, S. and van Duin, A.C.T. (2016) Development of a ReaxFF Reactive Force Field for the Pt-Ni Alloy Catalyst. Journal of Physical Chemistry A 120, 8044-8055.
22. Smith, R., Jolley, K., Latham, C., Heggie, M., van Duin, A., van Duin, D. and Wu, H. (2016) A ReaXFF carbon potential for radiation damage studies. Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms.
23. Verners, O., Thijsse, B.J., Wagemaker, M., van Duin, A.C.T. and Simone, A. (2016) Pressure and salt concentration effects on mechanical and electrochemical properties of LiPF6/poly(propylene glycol) diacrylate solid electrolyte: Insights from reactive molecular dynamics simulations. Electrochimica Acta 221, 115-123.
24. Wen, J., Zhang, W., Psofogiannakis, G., Ma, T.-B., Lu, X. and van Duin, A.C.T. (2016) Tribochemical wear mechanism at silicon and silica interface in the aqueous environment: ReaxFF molecular dynamics simulation study. Applied Surface Science 390, 216-223.
25. Yeon, J. and van Duin, A. C. T., 2016. ReaxFF reactive force field simulations on strain/reactivity relation for silica hydrolysis reactions. Journal of Physical Chemistry C 120, 305-317.
26. Yeon, J. and van Duin, A.C.T. (2016) ReaxFF reactive force field simulations on strain/reactivity relation for silica hydrolysis reactions. Journal of Physical Chemistry C 120, 305-317.
27. Yeon, J., van Duin, A. C. T., and Kim, S. H., 2016. Effects of Water on Tribochemical Wear of Silicon Oxide Interface: Molecular Dynamics (MD) Study with Reactive Force Field (ReaxFF) . Langmuir 32, 1018-1026.
28. Yoon, K., Ostadhossein, A., and van Duin, A. C. T., 2016. Atomistic-scale simulations of the chemomechanical behavior of graphene under nanoprojectile impact. Carbon 99, 58-64.
29. Yoon, K., Rahnamoun, A., Swett, J., Iberi, V., Cullen, I.V., Vlassiouk, I.V., Belianinov, A., Jesse, S., Sang, X., Ovchinnikova, O.S., Rondinone, A.J., Unocic, R.R. and van Duin, A.C.T. (2016) Atomistic-scale simulations of the defect formation in graphene under noble gas irradiation. ACS Nano 10, 8376-8384.
1. Achtyl, J. L., Unocic, R. R., Xu, L., Cai, Y., Raju, M., Zhang, W., Sacci, R. L., Vlassiouk, I. V., Pasquale, F. F., Ganesh, P., Wesolowski, D. J., Dai, S., van Duin, A. C. T., Neurock, M., and Geiger, F. M., 2015. Aqueous Proton Transfer Across Single Layer Graphene. Nature Communications 6, 6539-1, 6539-7.
2. Dumpala, S., Broderick, S. R., Khalilov, U., Neyts, E. C., van Duin, A. C. T., Provine, J., Howe, R., and Rajan, K., 2015. Integrated Atomistic Chemical Imaging and ReaxFF Simulation on Silicon Oxidation. Applied Physics Letters 106, 011602.
3. Fantauzzi, D., Mueller, J. E., Sabo, L., Jacob, T., and van Duin, A. C. T., 2015. Surface buckling and subsurface oxygen: Atomistic insights into the surface oxidation of Pt(111). ChemPhysChem 16, 2797-2802.
4. Hong, S. and van Duin, A. C. T., 2015. Molecular Dynamics Simulations of the Oxidation of Aluminum Nanoparticles using the ReaxFF Reactive Force Field. Journal of Physical Chemistry C 119, 17876-17886.
5. Islam, M., Ostadhossein, A., Borodin, O., Yeates, A. T., Tipton, W. W., Hennig, R. G., Kumar, N., and van Duin, A. C. T., 2015. ReaxFF Molecular Dynamics Simulations on Lithiated Sulfur Cathode Materials Phys. Chem. Chem. Phys. 17, 3383-3393.
6. Kroes, J., Pietrucci, F., van Duin, A. C. T., and Andreoni, W., 2015. Atom Vacancies on a Carbon Nanotube: to what Extent can we Simulate their Effects? Journal of Chemical Theory and Computation 11, 3393-3400.
7. Ong, M., Verners, O., Draeger, E. W., van Duin, A. C. T., Lordi, V., and Pask, J. E., 2015. Lithium Ion Solvation and Diffusion in Bulk Organic Electrolytes from First Principles Molecular Dynamics. Journal of Physical Chemistry B 119, 1535-1545.
8. Ostadhossein, A., Cubuk, E. D., Tritsaris, G. A., Kaxiras, E., Zhang, S., and van Duin, A. C. T., 2015. On the Lithium intercalation in Silicon Nanowires, Reactive Molecular Dynamics Simulation using ReaxFF Force Field. Phys. Chem. Chem. Phys. 17, 3832-3840.
9. Ostadhossein, A., Cubuk, E. D., Tritsaris, G. A., Kaxiras, E., Zhang, S., and van Duin, A. C. T., 2015. On the Lithium intercalation in Silicon Nanowires, Reactive Molecular Dynamics Simulation using ReaxFF Force Field. Phys. Chem. Chem. Phys. 17, 3832-3840.
10. Psofogiannakis, G. and van Duin, A. C. T., 2015. ReaxFF Simulations of Hydrogen Atom Bombardment of Si,Ge, and SiGe alloy surfaces. Surface Science 646, 253-260.
11. Psofogiannakis, G., McCleery, G., Jaramillo, E., and van Duin, A. C. T., 2015. ReaxFF Reactive Molecular Dynamics Simulation of the Hydration of Cu-SSZ-13 Zeolite and the Formation of Cu Dimers. Journal of Physical Chemistry C accepted for publication.
12. Rahnamoun, A. and van Duin, A. C. T., 2015. Study of thermal conductivity of ice clusters after attachment to the silica surfaces using the ReaxFF reactive force field. Phys. Chem. Chem. Phys. 18, 1587-1594.
13. Raju, M., Ganesh, P., Kent, P. R. C., and van Duin, A. C. T., 2015. A Reactive Force Field study of Li/C Systems for Electrical Energy Storage. Journal of Computational and Theoretical Chemistry 11, 2156-2166.
14. Senftle, T., van Duin, A. C. T., and Janik, M., 2015. The Role of Site Stability in Methane Activation on PdxCe1-xOd Surfaces. ACS Catalysis 5, 6187-6199.
15. Shin, Y. K., Kwak, H., Vasenkov, A., Sengupta, D., and van Duin, A. C. T., 2015. Development of a ReaxFF reactive force field for Fe/Cr/O/S and application to oxidation of butane over a pyrite-covered Cr2O3 catalyst. ACS Catalysis 5, 7226-7236.
16. Srinivasan, S. G., Ganesh, P., and van Duin, A. C. T., 2015. Thermal Decomposition of a Large Fullerene: A Molecular Dynamics Study Using the ReaxFF Reactive Force Field. Journal of Physical Chemistry 119, 571-580.
17. Tavazza, F., Senftle, T., Zou, C., Becker, C. A., and van Duin, A. C. T., 2015. Molecular dynamics investigation of the effects of tip-substrate interactions during nanoindentation. Journal of Physical Chemistry C 119, 13580-13589.
18. Verlackt, C. C., Neyts, E. C., Jacob, T., Fantauzzi, D., Golkaram, M., Shin, Y. K., van Duin, A. C. T., and Bogaerts, A., 2015. Atomic scale pathways in DNA oxidation by hydroxyl radicals: a reactive molecular dynamics study for plasma oncology. New Journal of Physics 17, 103005-1.
19. Verners, O. and van Duin, A. C. T., 2015. Comparative molecular dynamics study of fcc-Ni nanoplate stress corrosion in water Surface Science 633, 94-101.
20. Verners, O., Psofogiannakis, G., and van Duin, A. C. T., 2015. Molecular dynamics study of a-Al2O3 fatigue behavior. Computational Materials Science 103, 38-44.
21. Verners, O., Psofogiannakis, G., and van Duin, A., 2015. Comparative molecular dynamics study of fcc-Al hydrogen embrittlement Corrosion Science 98, 40-49.
22. Weismiller, M. R., Junkermeier, C., Russo, M., Salazar, M., Bedrov, D., and van Duin, A. C. T., 2015. ReaxFF molecular dynamics simulations of intermediate species in dicyanamide anion and nitric acid hypergolic combustion. Modelling and Simulation in Materials Science and Engineering 23, 074007.
23. Yue, D.-C., Ma, T.-B., Hu, Y.-Z., Yeon, J., van Duin, A. C. T., Wang, H., and Luo, J.-B., 2015. Tribochemical Mechanism of Amorphous Silica Asperities in Aqueous Environment: A ReaxFF Molecular Dynamics Study. Langmuir 31, 1429-1436.
24. Yusupov, M., Neyts, E. C., Verlackt, C. C., van Duin, A. C. T., and Bogaerts, A., 2015. Inactivation of the endotoxic biomolecule lipid A by oxygen plasma species: a reactive molecular dynamics study Plasma Processes and Polymers 12, 162-171.
25. Zhang, W. and van Duin, A. C. T., 2015. ReaxFF Reactive Molecular Dynamics Simulation of functionalized Polyphenylene Oxide Anion Exchange Membrane. Journal of Physical Chemistry A 119, 27727-27736.
26. Zou, C., Shin, Y. K., Liu, Z. K., Fang, H. Z., and van Duin, A. C. T., 2015. Molecular dynamics simulations of the vacancy effect on the nickel self diffusion, oxygen diffusion and oxidation initiation in nickel using the ReaxFF reactive force field. Acta Materialia 83, 102-112.
1. Addou, R., Senftle, T., O'Connor, N., Janik, M., van Duin, A. C. T., and Batzill, M., 2014. The influence of hydroxyls on Pd-atom mobility and clustering on rutile TiO2(011)-2×1. ACS Nano 8, 6321-6333.
2. Berdiyorov, G. R., Milosevic, M. V., van Duin, A. C. T., and Peeters, F. M., 2014. Stability of CH3 molecules trapped on hydrogenated sites of graphene. Physica B in print.
3. Berdiyorov, G. R., Neek-Amal, M., Peeters, F. M., and van Duin, A. C. T., 2014. Stabilized nanosilicene within bilayer graphene. Physical Review B 89, 024107.
4. Botari, T., Perim, E., Autreto, P. A. S., van Duin, A. C. T., Paupitz, R., and Galvao, D., 2014. Mechanical Properties and Fracture Dynamics of Silicene Membranes. Phys. Chem. Chem. Phys. accepted for publication.
5. Castro-Marcano, F., Russo, M. F., van Duin, A. C. T., and Mathews, J. P., 2014. Pyrolysis of a Large-Scale Molecular Model for Illinois No. 6 Coal Using the ReaxFF Reactive Force Field. Journal of Analytical and Applied Pyrolysis accepted for publication.
6. Fang, H. Z., Shang, S. L., Liu, Z. K., Alfonso, D., Shin, Y. K., Zou, C., van Duin, A. C. T., Lei, Y. K., and Wang, G. F., 2014. First-Principles Studies on Vacancy-modified Interstitial Diffusion Mechanism of Oxygen in Nickel, Associated with Large-Scale Atomic Simulation Techniques. Journal of Applied Physics 115, 043501.
7. Fantauzzi, D., Bandlow, J., Sabo, L., Mueller, J. E., Jacob, T., and van Duin, A. C. T., 2014. Development of a ReaxFF potential for Pt–O systems describing the energetics and dynamics of Pt-oxide formation. Phys. Chem. Chem. Phys. 16, 23118-23133.
8. Golkaram, M., Shin, Y. K., and van Duin, A. C. T., 2014. A reactive molecular dynamics study of pH dependent alpha helix to random coil transition. Journal of Physical Chemistry B accepted for publication.
9. Hatzell, M. C., Raju, M., Watson, V. J., Stack, A. G., van Duin, A. C. T., and Logan, B. E., 2014. The role of strong acid functional groups on capacitive mixing by double layer expansion. Energy and Environmental Science 48, 14041-14048.
10. Huygh, S., Bogaerts, A., van Duin, A. C. T., and Neyts, E. C., 2014. Development of a ReaxFF Reactive Force Field for Intrinsic Point Defects in Titanium Dioxide. Computational Materials Science accepted for publication.
11. Islam, M., Bryantsev, V. S., and van Duin, A. C. T., 2014. ReaxFF Reactive Force Field Simulations on the Influence of Teflon on Electrolyte Decomposition During Li/SWCNT Anode Discharge in Lithium Sulfur Batteries. Journal of the Electrochemical Society 161, E3009-E3014.
12. Joshi, K., Psofogiannakis, G., Raman, S., and van Duin, A. C. T., 2014. Reactive molecular simulations of protonation of water clusters and depletion of acidity in H-ZSM-5 zeolite. Phys. Chem. Chem. Phys. 16, 18433-18441.
13. Merinov, B. V., van Duin, A. C. T., Mueller, J. E., An, Q., and Goddard, W. A., 2014. ReaxFF Reactive Force Field Modeling of the Triple-Phase Boundary in a Solid Oxide Fuel Cell. Journal of Physical Chemistry Letters 5, 4039-4043.
14. Ong, M., Verners, O., Draeger, E. W., van Duin, A. C. T., Lordi, V., and Pask, J. E., 2014. Lithium Ion Solvation and Diffusion in Bulk Organic Electrolytes from First Principles Molecular Dynamics. Journal of Physical Chemistry B accepted for publication.
15. Parsons, N., Levin, D., and van Duin, A. C. T., 2014. Modeling of Molecular Nitrogen Collisions, Internal Energy Relaxation, and Dissociation Processes for DSMC. Journal of Chemical Physics 141, 234307.
16. Paupitz, R., Junkermeier, C. E., van Duin, A. C. T., and Branicio, P., 2014. Fullerenes generated from porous structures. Phys. Chem. Chem. Phys. 16, 25515-25522.
17. Rahnamoun, A. and van Duin, A. C. T., 2014. Reactive molecular dynamics simulation on the disintegration of Kapton,POSS polyimide, amorphous silica and Teflon during atomic oxygen impact using the ReaxFF reactive force field method. Journal of Physical Chemistry 118, 2780-2787.
18. Raju, M., van Duin, A. C. T., and Fichthorn, K., 2014. Mechanisms of Oriented Attachment of TiO2 Nanocrystals in Vacuum and Humid Environments: Reactive Molecular Dynamics. Nano Letters 14, 1836-1842.
19. Rossi, M. L., Taylor, C. D., and van Duin, A. C. T., 2014. Reduced failure thresholds for zirconium exposed to iodine: Reactive Force Field simulation. Advanced Modeling and Simulation in Engineering Sciences 2:19, 1-8.
20. Sen, F. G., Alpas, A. T., van Duin, A. C. T., and Qi, Y., 2014. Oxidation assisted ductility in aluminum nanowires. Nature Communications 5, 3959.
21. Senftle, T., Janik, M., and van Duin, A. C. T., 2014. A ReaxFF Investigation of Hydride Formation in Palladium Nanoparticles via Monte Carlo and Molecular Dynamics Simulations Journal of Physical Chemistry C 118, 4967-4981.
22. Senftle, T., van Duin, A. C. T., and Janik, M., 2014. Determining In Situ Phases of a Nanoparticle Catalyst via Grand Canonical Monte Carlo Simulations with the ReaxFF Potential. Catalysis Communications 52, 72-77.
23. Shan, T.-R., van Duin, A. C. T., and Thompson, A. P., 2014. Development of a ReaxFF Reactive Force Field for Ammonium Nitrate and Application to Shock Compression and Thermal Decomposition. Journal of Physical Chemistry A 118, 1469-1478.
24. Somers, W., Bogaerts, A., van Duin, A. C. T., and Neyts, E. C., 2014. Interactions of plasma species on nickel catalysts: a reactive molecular dynamics study on the influence of temperature and surface structure. Applied Catalysis B: Environmental 154-155, 1-8.
25. Spanjers, C. S., Senftle, T. P., van Duin, A. C. T., Frenkel, A. I., and Rioux, R. M., 2014. Argon-Induced Restructuring of Pd Nanoparticles at Cold Temperatures Phys. Chem. Chem. Phys. accepted for publication.
26. Srinivasan, S. G. and van Duin, A. C. T., 2014. Direction Dependent Etching of Diamond Surfaces by Hyperthermal Atomic Oxygen: A ReaxFF Based Molecular Dynamics Study. Carbon 82, 314-326.
27. Verners, O. and van Duin, A. C. T., 2014. Comparative molecular dynamics study of fcc-Ni nanoplate stress corrosion in water Surface Science published online.
28. Wood, M. A., van Duin, A. C. T., and Strachan, A., 2014. Coupled Thermal and Electromagnetic Induced Decomposition in the Molecular Explosive aHMX; A Reactive Molecular Dynamics Study. Journal of Physical Chemistry 118, 885-895.
29. Yusupov, M., Neyts, E. C., Simon, P., Berdiyorov, G. R., Snoeckx, R., van Duin, A. C. T., and Bogaerts, A., 2014. Reactive molecular dynamics simulations of oxygen species in a liquid water layer of interest for plasma medicine. Journal of Physics D: Applied Physics 47, 025205-1/025205-9.
30. Yusupov, M., Neyts, E. C., Verlackt, C. C., van Duin, A. C. T., and Bogaerts, A., 2014. Inactivation of the endotoxic biomolecule lipid A by oxygen plasma species: a reactive molecular dynamics study Plasma Processes and Polymers accepted for publication.
31. Zhang, B., van Duin, A. C. T., and Johnson, J. K., 2014. Development of a ReaxFF reactive force field for Tetrabutyl- phosphonium glycinate and application to CO2 capture. Journal of Physical Chemistry 118, 12008-12016.
32. Zou, C., Raman, S., and van Duin, A. C. T., 2014. Large Scale Reactive Molecular Dynamics Simulation and Kinetic Modeling of High Temperature Pyrolysis of the Gloeocapsomorphaprisca Microfossils. Journal of Physical Chemistry 118, 6302-6315.
1. Bryantsev, V. S., Giordani, V., Walker, W., Uddin, J., van Duin, A. C. T., Chase, G. V., and Addison, D., 2013. Investigation of Fluorinated Amides for Solid-Electrolyte Interphase Stabilization in Li-O2. Journal of Physical Chemistry C 117, 11977-11988.
2. Castro-Marcano, F. and van Duin, A., 2013. Comparison of thermal and catalytic cracking of hydrocarbon fuel from ReaxFF reactive molecular dynamics simulations. Combustion and Flame 160, 766-775.
3. Fan, F., Yang, H., van Duin, A. C. T., Raju, M., Zhang, S., and Zhu, T., 2013. Mechanical Properties of Amorphous LixSi Alloys: A Reactive Force Field Study. Modelling and Simulation in Materials Science and Engineering 21, 074002.
4. Gouissem, A., van Duin, A. C. T., and Sharma, P., 2013. A Reactive Force Field for Zirconium and Hafnium di-Boride. Computational Materials Science 70, 171-177.
5. Huang, L., Bandosz, T., Joshi, K., van Duin, A. C. T., and Gubbins, K. E., 2013. Reactive adsorption of ammonia and ammonia/water on CuBTC metal-organic framework: a ReaxFF molecular dynamics simulation. Journal of Chemical Physics 138, 034102.
6. Huang, L., Seredych, M., Bandosz, T., van Duin, A., Lu, X., and Gubbins, K. E., 2013. Controllable Atomistic Graphene Oxide Model and its Application in Hydrogen Sulfide Removal. Journal of Chemical Physics 139, 194707.
7. Huang, X., Yang, H., Liang, W., Raju, M., Terrones, M., Crespi, V. H., van Duin, A. C. T., and Zhang, S., 2013. Lithiation Induced Corrosive Fracture Modes in Defective Carbon Nanotubes. Applied Physics Letters 103, 153901.
8. Jacobs, I., van Duin, A. C. T., Klej, A. W., Kuil, M., Tooke, D. M., Spek, A. L., and Reek, J. H., 2013. Conformational Studies of Template-Assisted Self-Assembled Molecular Capsules and the Use of their Rhodium Complexes in Hydroformylation reactions. Catalysis Science and Technology 3, 1955-1963.
9. Jeon, B., van Overmeere, Q., van Duin, A. C. T., and Ramanathan, S., 2013. Nanoscale oxidation and complex oxide growth on single crystal iron surfaces and external electric field effects. Physical Chemistry Chemical Physics 15, 1821-1830.
10. Joshi, K. and van Duin, A. C. T., 2013. Molecular dynamics study on the influence of additives on the high temperature structural and acidic properties of ZSM-5 zeolite. Energy and Fuels 27, 4481-4488.
11. Joshi, K., Raman, S., and van Duin, A., 2013. Connectivity-Based Parallel Replica Dynamics for Chemically Reactive Systems: From Femtoseconds to Microseconds. Journal of Physical Chemistry Letters 4, 3792-3797.
12. Khalilov, U., Pourtois, G., Bogaerts, A., van Duin, A. C. T., and Neyts, E. C., 2013. A new mechanism for oxidation of native silicon oxide. Journal of Physical Chemistry C 117, 9819-9825.
13. Khalilov, U., Pourtois, G., Bogaerts, A., van Duin, A. C. T., and Neyts, E. C., 2013. Reactive Molecular Dynamics Simulations on SiO2-Coated Ultra-Small Si-Nanowires. Nanoscale 5, 719-725.
14. Kim, S.-Y. and van Duin, A. C. T., 2013. Simulation of Titanium Metal/ Titanium Dioxide Etching with Chlorine and Hydrogen Chloride Gases Using the ReaxFF Reactive Force Field. Journal of Physical Chemistry A 117, 5655-5663.
15. Kim, S.-Y., Kumar, N., Persson, P., Sofo, J., van Duin, A. C. T., and Kubicki, J. D., 2013. Development of a ReaxFF reactive force field for Titanium dioxide/water systems. Langmuir 29, 7838-7846.
16. Kim, S.-Y., van Duin, A. C. T., and Kubicki, J. D., 2013. Simulations of the Interactions between TiO2 nanoparticles and Water with Na+ and Cl-, Methanol and Formic Acid Using a Reactive Force Field. Journal of Materials Research 28, 513-520.
17. Kulkarni, A. D., Truhlar, D. G., Srinivasan, S. G., van Duin, A. C. T., Norman, P., and Schwartzentruber, T. E., 2013. Adsorption of Oxygen on a Quartz Surface: Density Functional Investigation for the Development of a New ReaxFF Force Field Journal of Physical Chemistry 117, 258-269.
18. Larsson, H., Hartke, B., and van Duin, A., 2013. Global optimization of parameters in the reactive force field ReaxFF for SiOH. Journal of Computational Chemistry 34, 2178-2189.
19. Lee, C. H., Zou, C., van Duin, A. C. T., and Zheng, X., 2013. Mechanism Study of Peel-and-Stick Process for Fabricating Flexible/Transparent Thin-film Electronic Devices. Scientific Reports 3, 2917.
20. Liang, T., Shin, Y. K., Cheng, Y.-T., Yilmaz, D. E., Vishnu, K., Verners, O., Zou, C., Phillpot, S. R., Sinnot, S. B., and van Duin, A. C. T., 2013. Reactive Potentials for Advanced Atomistic Simulations. Annual Review of Materials Science 43, 109-129.
21. Monti, S., Corozzi, A., Fristrup, P., Joshi, K., Shin, Y. K., Oelschlager, P., van Duin, A. C. T., and Barone, V., 2013. Exploring the conformational and reactive dynamics of biomolecules in solution using an extended version of the glycine reactive force field. Phys. Chem. Chem. Phys. 15, 15062-15077.
22. Newsome, D., Sengupta, D., and van Duin, A., 2013. High Temperature Oxidation of SiC Based Composite: Rate Constant Calculation from ReaxFF MD Simulations: Part II. Journal of Physical Chemistry C 117, 5014-5027.
23. Neyts, E. C., Ostrikov, K., Han, Z. J., Kumar, S., van Duin, A. C. T., and Bogaerts, A., 2013. Defect healing and enhanced nucleation of carbon nanotubes by low-energy ion bombardment. Physical Review Letters 110, 065501.
24. Neyts, E. C., van Duin, A. C. T., and Bogaerts, A., 2013. Formation of single layer graphene on nickel under far from equilibrium high flux conditions. Nanoscale 5, 7250-7255.
25. Parsons, N., Levin, D. A., and van Duin, A. C. T., 2013. Molecular Dynamics Based Chemistry Models of Hypervelocity Collisions of O(3P) + SO2(X;1A1) in DSMC. Journal of Chemical Physics 138, 044316.
26. Poovathingal, S., Schwartzentruber, T. E., Srinivasan, S. G., and van Duin, A. C. T., 2013. Molecular Dynamics Simulation of Highly Oriented Pyrolytic Graphite Oxidation by Hyperthermal Molecular Beam. Journal of Physical Chemistry 117, 2692-2703.
27. Raju, M., Fichthorn, K., Kim, S.-Y., and van Duin, A. C. T., 2013. ReaxFF Reactive Force Field Study of the Dissociation of Water on Titania Surfaces. Journal of Physical Chemistry C 117, 10558-10572.
28. Russo, M. F., Bedrov, D., Singhai, S., and van Duin, A. C. T., 2013. Combustion of 1,5-Dinitrobiuret (DNB) in the Presence of Nitric Acid Using ReaxFF Molecular Dynamics Simulations. Journal of Physical Chemistry A 117, 9216-9223.
29. Rygg, A. D., Duin, A. C. T. v., and Craven, B. A., 2013. Calculation of Seawater/Mucus Partition Coefficients for Underwater Olfactory Feeding Stimulants. PLOS one 8, e72271.
30. Sen, F. G., Qi, Y., van Duin, A. C. T., and Alpas, A. T., 2013. Native oxide induced softening in Al nanowires. Applied Physics Letters 102, 051912.
31. Senftle, T. P., Meyer, R. J., Janik, M. J., and van Duin, A. C. T., 2013. Development of a ReaxFF potential for Pd/O and application to Palladium oxide formation. Journal of Chemical Physics 139, 044109-1,044109-15.
32. Senftle, T., van Duin, A. C. T., and Janik, M., 2013. Determining In Situ Phases of a Nanoparticle Catalyst via Grand Canonical Monte Carlo Simulations with the ReaxFF Potential. Catalysis Communications in press.
33. Singh, S. K., Srinivasan, S. G., Neek-Amal, M., Costamagna, S., van Duin, A. C. T., and Peeters, F. M., 2013. Thermal properties of fluorinated graphene. Physical Review B 87, 104114.
34. Somers, W., Bogaerts, A., van Duin, A. C. T., Huygh, S., Bal, K. M., and Neyts, E. C., 2013. Temperature influence on the reactivity of plasma species on a nickel catalyst surface: an atomic scale study. Catalysis Today 211, 131-136.
35. Van der Paal, J., Aernouts, S., van Duin, A. C. T., Neyts, E. C., and Bogaerts, A., 2013. Interaction of O and OH radicals with a simple model system for lipids in the skin barrier: a reactive molecular dynamics investigation for plasma medicine. Journal of Physics D: Applied Physics 46, 395201.
36. van Duin, A. C. T., Verners, O., and Shin, Y. K., 2013. Reactive force fields: concepts of ReaxFF and applications to high-energy materials. International Journal of Energetic Materials and Chemical Propulsion 12, 95-118.
37. van Duin, A. C. T., Zou, C., Joshi, K., Bryantsev, V. S., and Goddard, W. A., 2013. A ReaxFF reactive force field for proton transfer reactions in bulk water and its applications to heterogeneous catalysis. Royal Society of Chemistry, Cambridge.
38. Verners, O., Shin, Y. K., and van Duin, A. C. T., 2013. Molecular Dynamics simulation of Al grain mixing in Fe/Ni matrices and its influence on oxidation. Journal of Applied Physics 114, 023501.
39. Weismiller, M. R., Russo, M. F., van Duin, A. C. T., and Yetter, R. A., 2013. Using Molecular Dynamics Simulations with a ReaxFF Reactive Force Field to Develop a Kinetic Mechanism for Ammonia Borane Oxidation. Proceedings of the Combustion Institute 34, 3489-3497.
40. Yamada, T., Phelps, D. K., and van Duin, A. C. T., 2013. First Principle and ReaxFF Molecular Dynamics Investigations of Formaldehyde Dissociation on Fe(001) Surface. Journal of Computational Chemistry 34, 1982-1996.
41. Yang, H., Huang, X., Liang, W., Raju, M., van Duin, A. C. T., and Zhang, S., 2013. Self-weakening in Lithiated Graphene Electrodes. Chemical Physics Letters 563, 58-62.
42. Yue, D.-C., Ma, T.-B., Hu, Y.-Z., Yeon, J., van Duin, A. C. T., Wang, H., and Luo, J.-B., 2013. Tribochemistry of Phosphoric Acid Sheared Between Quartz Surfaces: A Reactive Molecular Dynamics Study. Journal of Physical Chemistry C 117, 25604-25614.
43. Yusupov, M., Bogaerts, A., Snoeckx, R., van Duin, A. C. T., and Neyts, E. C., 2013. Plasma-induced destruction of a bacterial cell wall components: a reactive molecular dynamics simulation. Journal of Physical Chemistry 117, 5993-5998.
1. Aktulga, H. M., Grama, A. Y., Pandit, S. A., and van Duin, A. C. T., 2012. REACTIVE MOLECULAR DYNAMICS: NUMERICAL METHODS AND ALGORITHMIC TECHNIQUES. SIAM Journal on Scientific Computing 34, C1-C23.
2. Assowe, O., Politano, O., Vignal, V., Arnoux, P., Diawara, B., Verners, O., and van Duin, A. C. T., 2012. Reactive molecular dynamics simulation of the initial oxidation stages of Ni (111) in pure water: Effect of an applied electric field. Journal of Physical Chemistry 116, 11796-11805.
3. Bedrov, D., Smith, G., and van Duin, A., 2012. Reactions of Singly-Reduced Ethylene Carbonate in Lithium Battery Electrolytes. A Molecular Dynamics Simulation Study Using the ReaxFF. Journal of Physical Chemistry A 116, 2978-2985.
4. Bharati, A. K., Kamat, A. M., and van Duin, A. C. T., 2012. Study of effect of strain on the thermal conductivity of Zinc Oxide using the ReaxFF reactive force field. Computational and Theoretical Chemistry 987, 71-76.
5. Castro-Marcano, F., Kamat, A. M., Russo, M. F., van Duin, A. C. T., and Mathews, J. P., 2012. Combustion of an Illinois No. 6 Coal Char Simulated Using an Atomistic Char Representation and the ReaxFF Reactive Force Field. Combustion and Flame 159, 1272-1285.
6. dos Santos, R., Autreto, P., Legoas, S., Srinivasan, S. G., van Duin, A. C. T., and Galvao, D., 2012. Graphene to fluorographene and fluorographane: a theoretical study. Nanotechnology 24, 035706.
7. Huang, L., Joshi, K., van Duin, A. C. T., and Gubbins, K. E., 2012. ReaxFF Molecular Dynamics Simulation of Thermal Stability of Cu3(BTC)2 metal-organic framework. Physical Chemistry Chemical Physics 14, 11327-11332.
8. Huang, X., van Duin, A., and Zhang, S., 2012. Chemomechanics Origins of Crack Kinking in Graphene. Physical Review B 85, 195453/1 - 195453/6.
9. Hubin, P. O., Jacquemin, D., Leherte, L., Andre, J.-M., van Duin, A. C. T., and Vercauteren, D. P., 2012. Ab initio quantum chemical and ReaxFF-based study of the intramolecular iminium-enamine conversion in a proline-catalyzed reaction. Theoretical Chemistryl Accounts 131, 1-11.
10. Jeon, B., Ko, C., van Duin, A. C. T., and Ramanathan, S., 2012. Chemical stability and surface stoichiometry of vanadium oxide phases studied by reactive molecular dynamics simulations. Surface Science 606, 516-522.
11. Jeon, B., Sankaranarayanan, S., van Duin, A. C. T., and Ramanathan, S., 2012. Reactive molecular dynamics study of chloride ion interaction with copper oxide surfaces in aqueous media. ACS Applied Materials and Interfaces 4, 1225-1232.
12. Keten, S., Chou, C.-C., van Duin, A. C. T., and Buehler, M. J., 2012. Tunable nanomechanics of protein disulphide bond begets weakening in reducing and stabilization in oxidizing chemical microenvironments Journal of the Mechanical Behavior of Biomedical Materials 5, 32-40.
13. Khalilov, U., Neyts, E. C., Portois, G., and van Duin, A. C. T., 2012. Hyperthermal Oxidation of Si(100)2x1 Surfaces: Effect of Growth Temperature. Journal of Physical Chemistry 116, 8649-8656.
14. Khalilov, U., Pourtois, G., van Duin, A. C. T., and Neyts, E. C., 2012. Self-limiting Oxidation in Small Diameter Si Nanowires. Chemistry of Materials 24, 2141-2147.
15. Khalilov, U., Pourtois, G., van Duin, A., and Neyts, E. C., 2012. On the c-Si/a-SiO2Interface in Hyperthermal Si Oxidation at Room Temperature. Journal of Physical Chemistry C 116, 21856-21863.
16. Kumar, S., Joshi, K. L., van Duin, A. C. T., and Haque, M. A., 2012. Can amorphization take place in nanoscale interconnects? Nanotechnology 23, 095701.
17. Kwak, H., Shin, Y. K., van Duin, A. C. T., and Vasenkov, A., 2012. Ab initio based Multi-scale Modeling of Alloy Surface Segregation. Journal of Physics: Condensed Matter 24, 485006.
18. Liu, Y., Zybin, S. V., van Duin, A., Guo, J., and Goddard, W. A., 2012. Reactive Dynamics Study of Hypergolic Bipropellants: Monomethylhydrazine and Dinitrogen Tetroxide. Journal of Physical Chemistry B 116, 14136-14145.
19. Manzano, H., Pellenq, R., Ulm, F.-J., Buehler, M. J., and van Duin, A. C. T., 2012. Hydration of calcium oxide predicted by reactive force field molecular dynamics. Langmuir 28, 4187-4197.
20. Manzano, H., Ulm, F.-J., van Duin, A., Pellenq, R., Marinelli, F., and Moeni, S., 2012. Water polarization and dissociation in confined nanopores: mechanism, dipole distribution, and impact on the substrate properties. Journal of the American Chemical Society 134, 2208-2215.
21. Monti, S., van Duin, A. C. T., Kim, S.-Y., and Barone, V., 2012. Exploration of the Conformational and Reactive Dynamics of Glycine During and After its Adsorption onto Titania: Computational Investigations in the Gas Phase and in Solution. Journal of Physical Chemistry 116, 5141-5150.
22. Narayanan, B., van Duin, A. C. T., Kappes, B. D., Reimanis, I. E., and Ciobanu, C., 2012. A reactive force field for lithium aluminum silicates with application to eucryptite phases. Modelling and Simulation in Materials Science and Engineering 20, 015002/1-015002/24.
23. Newsome, D., Sengupta, D., Foroutan, H., Russo, M. F., and van Duin, A. C. T., 2012. Oxidation of Silicon Carbide by O2 and H2O: A ReaxFF Reactive Molecular Dynamics Study: Part I. Journal of Physical Chemistry 116, 16111-16121.
24. Neyts, E. C., van Duin, A. C. T., and Bogaerts, A., 2012. Insights in the Plasma Assisted Growth of Carbon Nanotubes through Atomic Scale Simulations: Effect of Electric Field. Journal of the American Chemical Society 134, 1256-1260.
25. Nomura, K., Kalia, R. K., Nakano, A., Vashishta, P., and van Duin, A. C. T., 2012. Mechanochemistry of Nanobubble Collapse near Silica in Water. Applied Physics Letters 101, 073108/1-073108/4.
26. Parsons, N., Levin, D. A., and van Duin, A. C. T., 2012. Development of a Chemistry Model for DSMC Simulation of the Atmosphere of Io. Aerospace Sciences Meeting Jan. 9-12, 2012, AIAA paper 2012-0227.
27. Pitman, M. C. and van Duin, A. C. T., 2012. Dynamics of Confined Reactive Water in Smectic Clay/Zeolite Composites. Journal of the American Chemical Society 134, 3042-3053.
28. Shin, Y. K., Shan, T.-R., Liang, T., Noordhoek, M. J., Sinnot, S. B., van Duin, A. C. T., and Phillpot, S. R., 2012. Variable Charge Many-Body Interatomic Potentials. MRS review 37, 504-512.
29. Vasenkov, A., Newsome, D., Sengupta, D., Verners, O., Russo, M. F., Zaharieva, R., and van Duin, A. C. T., 2012. Reactive Molecular Dynamics study of Mo-based systems under high pressure conditions. Journal of Applied Physics 112, 013511.
30. Yusupov, M., Khalilov, U., Neyts, E. C., Snoeckx, R., van Duin, A. C. T., and Bogaerts, A., 2012. Atomic scale simulations of plasma species interacting with bacteria cell walls. New Journal of Physics 14, 093043.
31. Zou, C. and van Duin, A. C. T., 2012. ReaxFF application to iron-based Fischer Tropsch-catalysis. Journal of Materials 64, 1426-1437.
32. Zou, C., van Duin, A. C. T., and Sorescu, D., 2012. Theoretical investigation of hydrogen adsorption and dissociation on iron and iron carbide surfaces using the ReaxFF reactive force field method. Topics in Catalysis 55, 391-401.
1. Abolfath, R. M., van Duin, A. C. T., Biswas, P., and Brabec, T., 2011. Reactive Molecular Dynamics study on the first steps of DNA-damage by free hydroxyl radicals. Journal of Physical Chemistry A 115, 11045-11049.
2. Agrawalla, S. and van Duin, A. C. T., 2011. Development and Application of a ReaxFF Reactive Force Field for Hydrogen Combustion. Journal of Physical Chemistry A 115, 960-972.
3. Gale, J. D., Ratieri, P., and van Duin, A. C. T., 2011. A Reactive Force Field for Aqueous-Calcium Carbonate Systems. Phys. Chem. Chem. Phys. 13, 16666-16679.
4. Goken, E., Joshi, K., Russo, M., van Duin, A. C. T., and Castleman, A. W., 2011. The effect of formic acid addition on water cluster stability and structure. Journal of Physical Chemistry A 115, 4657-4664.
5. Jarvi, T. T., van Duin, A. C. T., Nordlund, K., and Goddard, W. A., 2011. Development of interatomic ReaxFF potentials for Au-S-C-H systems. Journal of Physical Chemistry C 115, 10315-10322.
6. Jeon, B., Sankaranarayanan, S., van Duin, A. C. T., and Ramanathan, S., 2011. Atomistic insights into aqueous corrosion of copper. Journal of Chemical Physics 134, 234706-1-234706-9.
7. Jeon, B., Sankaranarayanan, S., van Duin, A. C. T., and Ramanathan, S., 2011. Influence of surface orientation and defects on early stage oxidation and ultrathin oxide growth on pure copper. Philosophical Magazine 91, 4073-4088.
8. Khalilov, U., Neyts, E. C., Portois, G., and van Duin, A. C. T., 2011. Can We Control the Thickness of Ultrathin Silica Layers by Hyperthermal Silicon Oxidation at Room Temperature? Journal of Physical Chemistry C 115, 24839-24848.
9. Kim, S. P., van Duin, A. C. T., and Shenoy, V. B., 2011. Effect of electrolytes on the structure and evolution of the solid electrolyte interphase (SEI) in Li-ion batteries: a Molecular Dynamics study. Journal of Power Sources 196, 8590-8597.
10. Kumar, R., Li, Z., van Duin, A. C. T., and Levin, D., 2011. Molecular Dynamics Studies to Understand the Mechanism of Heat Accommodation in Homogeneous Condensing Flow of Carbon dioxide. Journal of Chemical Physics 135, 064503.
11. Mathews, J. P., van Duin, A. C. T., and Chaffee, A. L., 2011. The utility of coal molecular models. Fuel Processing Technology 92, 718-728.
12. Neyts, E. C., Khalilov, U., Portois, G., and van Duin, A. C. T., 2011. Hyperthermal Oxygen Interacting with Silicon Surfaces: Adsorption, Implantation and Damage Creation. Journal of Physical Chemistry C 115, 4818-4823.
13. Neyts, E. C., van Duin, A. C. T., and Bogaerts, A., 2011. Changing Chirality during SWNT Growth: a Reactive Molecular Dynamics Study. Journal of the American Chemical Society 133, 17225-17231.
14. Pan, T. and van Duin, A. C. T., 2011. Passivation of steel surface: An atomistic modeling approach aided with X-ray analyses. Materials Letters 65, 3223-3226.
15. Qian, H.-J., van Duin, A. C. T., Morokuma, K., and Irle, S., 2011. Reactive Molecular Dynamics Simulation of Fullerene Combustion Synthesis: ReaxFF vs DFTB Potentials. Journal of Chemical Theory and Computation 7, 2040-2048.
16. Rahaman, O., van Duin, A. C. T., Goddard, W. A., III, and Doren, D. J., 2011. Development of a ReaxFF reactive force field for glycine and application to solvent effect and tautomerization. Journal of Physical Chemistry B 115, 249-261.
17. Raymand, D., van Duin, A. C. T., Goddard, W. A., Hermansson, K., and Spangberg, D., 2011. Hydroxylation Structure and Proton Transfer Reactivity at the Zinc Oxide-Water Interface. Journal of Physical Chemistry A 115, 8573-8579.
18. Rom, N., Zybin, S. V., van Duin, A. C. T., Goddard, W. A., Zeiri, Y., Katz, G., and Kosloff, R., 2011. Change of mechanism in the decomposition of hot dense liquid nitromethane as a function of density: MD simulations based on REAXFF. Journal of Physical Chemistry A 115, 10181-10202.
19. Russo, M. and van Duin, A. C. T., 2011. Atomistic-scale Simulations of Chemical Reactions: Bridging from Quantum Chemistry to Engineering. Nuclear Inst. and Methods in Physics Research B 269, 1549-1554.
20. Russo, M., Li, R., Mench, M., and van Duin, A. C. T., 2011. Molecular Dynamic Simulation of Aluminum-Water Reactions Using the ReaxFF Reactive Force Field. International Journal of Hydrogen Energy 36, 5828-5835.
21. Srinivasan, S. G. and van Duin, A. C. T., 2011. A molecular dynamics based study of the collisions of hyperthermal atomic oxygen with graphene using the ReaxFF reactive force field. Journal of Physical Chemistry A 115, 13269-13280.
1. Aryanpour, M., van Duin, A. C. T., and Kubicki, J. D., 2010. Development of a Reactive Force Field for Iron-Oxyhydroxide Systems. J. Phys. Chem. A 114, 6298-6307.
2. Chen, H. P., Kalia, R. J., Kaxiras, E., Lu, G., Nakano, A., Nomura, K., van Duin, A. C. T., Vashishta, P., and Yuan, Z., 2010. Embrittlement of Metal by Solute Segregation-Induced Amorphization. Physical Review Letters 104, 155502.
3. Davis, S., Belonoshko, A. B., Rosengren, A., van Duin, A. C. T., and Johansson, B., 2010. Molecular dynamics simulation of zirconia melting. Cent. Eur. J. Phys. 8, 789-797.
4. Fogarty, J. C., Aktulga, H. M., Grama, A. Y., van Duin, A. C. T., and Pandit, S. A., 2010. A reactive molecular dynamics simulation of the silica-water interface. J. Chem. Phys. 132, 174704/1-174704/10.
5. Goddard, W. A., III, Mueller, J. E., Chenoweth, K., and van Duin, A. C. T., 2010. ReaxFF Monte Carlo reactive dynamics: Application to resolving the partial occupations of the M1 phase of the MoVNbTeO catalyst. Catal. Today 157, 71-76.
6. Han, S. S., Choi, S.-H., and van Duin, A. C. T., 2010. Molecular dynamics simulations of stability of metal-organic frameworks against H2O using the ReaxFF reactive force field. Chem. Commun. (Cambridge, U. K.) 46, 5713-5715.
7. Han, S. S., Yu, T. H., Merinov, B. V., van, D. A. C. T., Yazami, R., and Goddard, W. A., III, 2010. Unraveling Structural Models of Graphite Fluorides by Density Functional Theory Calculations. Chem. Mater. 22, 2142-2154.
8. Jack, R., Sen, D., and Buehler, M. J., 2010. Graphene Nanocutting Through Nanopatterned Vacancy Defects. Journal of Computational and Theoretical Nanoscience 7, 1-6.
9. Joshi, K., van Duin, A. C. T., and Jacob, T., 2010. Development of a ReaxFF description of gold oxides and initial application to cold welding of partially oxidized gold surfaces. Journal of Materials Chemistry 20, 10431-10437.
10. Kamat, A. M., van Duin, A. C. T., and Yakovlev, A., 2010. Molecular Dynamics Simulations of Laser-Induced Incandescence of Soot Using an Extended ReaxFF Reactive Force Field. Journal of Physical Chemistry A 114, 12561-12572.
11. Keith, J. A., Fantauzzi, D., Jacob, T., and van Duin, A. C. T., 2010. Reactive forcefield for simulating gold surfaces and nanoparticles. Physical Review B 81, 235404-1/235404-8.
12. LaBrosse, M. R., Johnson, J. K., and van Duin, A. C. T., 2010. Development of a Transferable Reactive Force Field for Cobalt. J. Phys. Chem. A 114, 5855-5861.
13. Lahiri, J., Mayernick, A., Morrow, S. L., Koel, B. E., van Duin, A. C. T., Janik, M. J., and Batzill, M., 2010. Modification of Active Sites on YSZ(111) by Yttria Segregation. J. Phys. Chem. C 114, 5990-5996.
14. Mayernick, A. D., Batzill, M., van Duin, A. C. T., and Janik, M. J., 2010. A reactive force-field (ReaxFF) Monte Carlo study of surface enrichment and step structure on yttria-stabilized zirconia. Surface Science 604, 1438-1444.
15. Mueller, J. E., van Duin, A. C. T., and Goddard, W. A., 2010. Competing, Coverage-Dependent Decomposition Pathways for C2Hy Species on Nickel (111). J. Phys. Chem. C 114, 20028-20041.
16. Mueller, J. E., van Duin, A. C. T., and Goddard, W. A., III, 2010. Application of the ReaxFF Reactive Force Field to Reactive Dynamics of Hydrocarbon Chemisorption and Decomposition. J. Phys. Chem. C 114, 5675-5685.
17. Mueller, J. E., van Duin, A. C. T., and Goddard, W. A., III, 2010. Development and Validation of ReaxFF Reactive Force Field for Hydrocarbon Chemistry Catalyzed by Nickel. J. Phys. Chem. C 114, 4939-4949.
18. Neyts, E. C., Shibuta, Y., van Duin, A. C. T., and Bogaerts, A., 2010. Catalyzed Growth of Carbon Nanotube with Definable Chirality by Hybrid Molecular Dynamics-Force Biased Monte Carlo Simulations. ACS Nano 4, 6665-6672.
19. Ojwang, J. G. O., Chaudhuri, S., van, D. A. C. T., Chabal, Y. J., Veyan, J.-F., van, S. R., Kramer, G. J., and Goddard, W. A., III, 2010. Multiscale modeling of interaction of alane clusters on Al(111) surfaces: A reactive force field and infrared absorption spectroscopy approach. J. Chem. Phys. 132, 084509/1-084509/10.
20. Quenneville, J., Taylor, R. S., and van Duin, A. C. T., 2010. Reactive Molecular Dynamics Studies of DMMP Adsorption and Reactivity on Amorphous Silica Surfaces. Journal of Physical Chemistry C 114, 18894-18902.
21. Rahaman, O., van, D. A. C. T., Bryantsev, V. S., Mueller, J. E., Solares, S. D., Goddard, W. A., III, and Doren, D. J., 2010. Development of a ReaxFF Reactive Force Field for Aqueous Chloride and Copper Chloride. J. Phys. Chem. A 114, 3556-3568.
22. Raymand, D., van Duin, A. C. T., D., S., Goddard, W. A., and Hermansson, K., 2010. Water adsorption on stepped ZnO surfaces from MD simulation. Surface Science in print.
23. Raymand, D., van Duin, A. C. T., Goddard, W. A., Hermansson, K., and Spangberg, D., 2010. Hydroxylation Structure and Proton Transfer Reactivity at the Zinc Oxide-Water Interface. Journal of Physical Chemistry A Accepted for publication.
24. Russo, M. and van Duin, A. C. T., 2010. Atomistic-scale Simulations of Chemical Reactions: Bridging from Quantum Chemistry to Engineering. Nuclear Inst. and Methods in Physics Research B Accepted for publication.
25. Sanz-Navarro, C. F., Astrand, P.-O., Chen, D., Ronning, M., van, D. A. C. T., and Goddard, W. A., III, 2010. Molecular Dynamics Simulations of Metal Clusters Supported on Fishbone Carbon Nanofibers. J. Phys. Chem. C 114, 3522-3530.
26. Sen, D., Cohen, A., Thompson, A. P., van Duin, A. C. T., Goddard, W. A., III, and Buehler, M. J., 2010. Direct atomistic simulation of brittle-to-ductile transition in silicon single crystals. Mater. Res. Soc. Symp. Proc. 1272, No pp. given, Paper #: 1272-PP04-13.
27. van Duin, A. C. T., Bryantsev, V. S., Diallo, M. S., Goddard, W. A., Rahaman, O., Doren, D. J., Raymand, D., and Hermansson, K., 2010. Development and validation of a ReaxFF reactive force field for Cu cation/water interactions and copper metal/metal oxide/metal hydroxide condensed phases. Journal of Physical Chemistry A 114, 9507-9514.
28. Weismiller, M. R., van, D. A. C. T., Lee, J., and Yetter, R. A., 2010. ReaxFF Reactive Force Field Development and Applications for Molecular Dynamics Simulations of Ammonia Borane Dehydrogenation and Combustion. J. Phys. Chem. A 114, 5485-5492.
29. Zhang, L., Zybin, S. V., van Duin, A. C. T., and Goddard, W. A., III, 2010. Modeling high rate impact sensitivity of perfect RDX and HMX crystals by reaxFF reactive dynamics. J. Energ. Mater. 28, 92-127.
30. Zybin, S. V., Goddard, W. A., III, Xu, P., van Duin, A. C. T., and Thompson, A. P., 2010. Physical mechanism of anisotropic sensitivity in pentaerythritol tetranitrate from compressive-shear reaction dynamics simulations. Appl. Phys. Lett. 96, 081918/1-081918/3.
1. Bryantsev, V. S., Diallo, M. S., van Duin, A. C. T., and Goddard, W. A., 2009. Evaluation of B3LYP, X3LYP, and M06-Class Density Functionals for Predicting the Binding Energies of Neutral, Protonated, and Deprotonated Water Clusters. Journal of Chemical Theory and Computation 5, 1016-1026.
2. Chenoweth, K., van Duin, A. C. T., and Goddard, W. A., 2009. The ReaxFF Monte Carlo Reactive Dynamics Method for Predicting Atomistic Structures of Disordered Ceramics: Application to the Mo3VOx Catalyst. Angewandte Chemie-International Edition 48, 7630-7634.
3. Chenoweth, K., van Duin, A. C. T., Dasgupta, S., and Goddard, W. A., 2009. Initiation Mechanisms and Kinetics of Pyrolysis and Combustion of JP-10 Hydrocarbon Jet Fuel. Journal of Physical Chemistry A 113, 1740-1746.
4. Jiang, D. E., van Duin, A. C. T., Goddard, W. A., and Dai, S., 2009. Simulating the Initial Stage of Phenolic Resin Carbonization via the ReaxFF Reactive Force Field. Journal of Physical Chemistry A 113, 6891-6894.
5. Kua, J., Daly, R. C., Tomlin, K. M., van Duin, A. C. T., Brill, T. B., Beal, R. W., and Rheingold, A. L., 2009. Self-Assembly of SbCl3 and 1,4-Dioxane: Cubic Structure Connected by Very Weak Bonds. Journal of Physical Chemistry A 113, 11443-11453.
6. Mueller, J. E., van Duin, A. C. T., and Goddard, W. A., 2009. Structures, Energetics, and Reaction Barriers for CHx Bound to the Nickel (111) Surface. Journal of Physical Chemistry C 113, 20290-20306.
7. Ning, N., Calvo, F., van Duin, A. C. T., Wales, D. J., and Vach, H., 2009. Spontaneous Self-Assembly of Silica Nanocages into Inorganic Framework Materials. Journal of Physical Chemistry C 113, 518-523.
8. Ojwang, J. G. O., van Santen, R. A., Kramer, G. J., van Duin, A. C. T., and Goddard, W. A., 2009. Parametrization of a reactive force field for aluminum hydride. Journal of Chemical Physics 131.
9. Salmon, E., van Duin, A. C. T., Lorant, F., Marquaire, P. M., and Goddard, W. A., 2009. Early maturation processes in coal. Part 2: Reactive dynamics simulations using the ReaxFF reactive force field on Morwell Brown coal structures. Organic Geochemistry 40, 1195-1209.
10. Salmon, E., van Duin, A. C. T., Lorant, F., Marquaire, P. M., and Goddard, W. A., 2009. Thermal decomposition process in algaenan of Botryococcus braunii race L. Part 2: Molecular dynamics simulations using the ReaxFF reactive force field. Organic Geochemistry 40, 416-427.
11. Zhang, L. Z., van Duin, A. C. T., Zybin, S. V., and Goddard, W. A., 2009. Thermal Decomposition of Hydrazines from Reactive Dynamics Using the ReaxFF Reactive Force Field. Journal of Physical Chemistry B 113, 10770-10778.
12. Zhang, L. Z., Zybin, S. V., van Duin, A. C. T., Dasgupta, S., Goddard, W. A., and Kober, E. M., 2009. Carbon Cluster Formation during Thermal Decomposition of Octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine and 1,3,5-Triamino-2,4,6-trinitrobenzene High Explosives from ReaxFF Reactive Molecular Dynamics Simulations. Journal of Physical Chemistry A 113, 10619-10640.
1. Bryantsev, V.S., Diallo, M.S., van Duin, A.C.T. and Goddard, W.A. (2008) The hydration of copper(II): new insights from density functional theory and the COSMO solvation model, Journal of Physical Chemistry A., 112, 9104-9112.
2. Chenoweth, K, van Duin, A.C.T. and Goddard, W.A. (2008), A ReaxFF Reactive Force Field for Molecular Dynamics Simulations of Hydrocarbon Oxidation, J. Phys. Chem. A 112, 1040-1053.
3. Chenoweth, K, van Duin, A.C.T., Dasgupta, S. and Goddard III, W.A. (2008) Initiation mechanisms and kinetics for pyrolysis and combustion of JP-10 hydrocarbon jet fuel. Submitted to Journal of Physical Chemistry.
4. Chenoweth, K., van Duin A.C.T., Persson, P., Cheng M.J., Oxgaard, J. and Goddard W.A. (2008) Development and application of a ReaxFF reactive force field for oxidative dehydrogenation on vanadium oxide catalysts, J. Phys. Chem. C, 112, 14645-14654.
5. Davis, S.M., Belonoshko, A.B., Rosengren, A., van Duin, A.C.T. and Johansson, B (2008), Molecular dynamics simulation on zirconia melting: comparison of two models. Submitted to Physical Review B.
6. Goddard, W.A., Chenoweth, K., Pudar, S., van Duin A.C.T. and Cheng, M.J. (2008) Structures, mechanisms and kinetics of selective ammoxidation and oxidation of propane over Multi-metal oxide catalysts, Topics in Catalysis 50, 2-18.
7. Liu, B., Lusk, M., Ely, J.F., van Duin, A.C.T. and Goddard, W.A. (2008) Reactive molecular dynamics force field for the dissociation of light hydrocarbons on Ni(111), Molecular Simulation, in print.
8. Nakano, A., Kalia, R.K., Nomura, K. , Sharma, A., Vashista, P., Shimojo, F., van Duin, A.C.T., Goddard, W.A., Biswas, R. Srivastava, D. and Yang, L.H.(2008) De Novo Ultrascale Atomistic Simulations on high-end parallel supercomputers, International Journal for High Performance Computing Applications 22, 113-128.
9. Ning, N., Calvo, F., van Duin A.C.T., Wales, D.J. and Vach, H. (2008) Sponaneous self-assembly of silica nanocages into inorganic framework materials, accepted for publication in Journal of Physical Chemistry A.
10. Ojwang J.G.O., van Santen R., Kramer G.J., van Duin A.C.T. and Goddard W.A. (2008) Modeling the sorption dynamics of NaH using a reactive force field. J. Chem. Phys 128, 164714.
11. Ojwang’, J.G.O., van Santen, R., Kramer, G.J., van Duin, A.C.T. and Goddard III, W.A. (2008) Predictions on melting, crystallization and local atomic arrangements of aluminium clusters using a reactive force field, submitted to Journal of Chemistry and Physics.
12. Raymand, D., Edvinsson, T., Spangberg, D., van Duin, A. and Hermansson, K. (2008) Water adorption beyond monolayer coverage on ZnO surfaces and nanoclusters. Proc. of SPIE volume 7044.
13. Raymand, D., van Duin A.C.T., Baudin M. and Hermannson K. (2008) A reactive force field (ReaxFF) for Zinc Oxide, Surface Science 602, 1020-1031.
14. Salmon, E., van Duin, A.C.T., Lorant, F., Marquaire, P.M. and Goddard, W.A. (2008) Thermal decomposition process in algaenan race L. Part 2: Molecular dynamics simulations using the ReaxFF reactive force field, accepted for publication in Organic Geochemistry.
15. Salmon, E., van Duin, A.C.T., Lorant, F., Marquaire, P.M. and Goddard, W.A. (2008) Thermal decomposition process in coal. Part 2: Molecular dynamics simulation using the ReaxFF reactive force field of Morwell Brown Coal. Manuscript in preparation.
16. Sanz-Navarro, C.F., Astrand, P., Chen, D., Ronning M., van Duin A.C.T., Jacob T. and Goddard III, W.A. (2008) Molecular dynamics simulations of the interactions between platinum clusters and carbon platelets, Journal of Physical Chemistry A 122, 1392-1402.
17. Sanz-Navarro, C.F., Astrand, P.F., Chen, D., Ronning, M., van Duin, A.C.T., Mueller, J.E. and Goddard, W.A. (2008) Molecular dynamics simulations of carbon-supported Ni-clusters using the Reax reactive force field. Journal of Physical Chemistry C 112, 12663-12668.
18. van Duin, A.C.T., Merinov, B. and Goddard, W.A. (2008) The ReaxFF Reactive Force Field for Solid Oxide Fuel Cell Systems with Application to Oxygen Ion Transport in Yttria-Stabilized Zirconia, Journal of Physical Chemistry A 112, 3133-3140.
19. van Duin, A.C.T., Merinov, B., Han, S.S., Dorso, C. and Goddard, W.A. (2008) ReaxFF Reactive Force Field Study of Grain and Grain Boundary Proton Diffusion in Y-doped BaZrO3, accepted for publication in Journal of Physical Chemistry.
20. Zhu, R., Janetzko, F., Zhang, Y., van Duin, A.C.T., Goddard, W.A., Salahub, D.R. (2008) Characterization of the active site of yeast RNA polymerase II by DFT and ReaxFF calculations, accepted for publication in Theorectical Chemical Accounts.
1. Buehler, M.J., Dodson, J., Meulbroek, P., van Duin, A.C.T. and Goddard, W.A. (2006) "The Computational Materials Design Facility (CMDF): A powerful framework for multiparadigm multi-scale simulations." Mat. Res. Soc. Proceedings, Vol. 894, LL3.8.
2. Buehler, M.J., Tang, H., van Duin, A.C.T. and Goddard, W.A. (2007) Threshold crack speed controls dynamical fracture of silicon single crystals, Physical Review Letters 90, 165502.
3. Cheng, M-J., Chenoweth, K., Oxgaard, J., van Duin, A.C.T. and Goddard, W.A. (2007) The Single-Site Vanadyl Activation, Functionalization, and Re-oxidation Reaction Mechanism for Propane Oxidative Dehydrogenation on the Cubic V4O10 Cluster, J. Phys. Chem. C. 111, 5115-5127.
4. Nakano, A., Kalia, R.K., Nomura, K., Sharma, A., Vashista, P., Shimojo, F.,van Duin, A.C.T., Goddard, W.A., Biswas, R. and Srivastava, D. (2007) A divide-and-conquer/cellular-decomposition framework for million-to-billion atom simulations of chemical reactions, Computational Materials Science 38 642-652.
5. Nomora, K., Kalia, R.K., Nakano, A., Vashista, P., van Duin, A.C.T. and Goddard, W.A. (2007) Dynamic transition in the shock structure of an energetic crystal, Physical Review Letters. 99, 148303.
6. Pudar, S., Oxgaard, J., Chenoweth, K., van Duin, A.C.T. and Goddard, W.A. (2007) The Mechanism of Selective Oxidation of Propene to Acrolein on Bismuth Molybdates from Quantum Mechanical Calculations, Journal of Physical Chemistry C 111, 16405.
7. Su, H, Nielsen, R.J., van Duin, A.C.T. and Goddard, W.A. (2007) Simulations on the effects of confinement and Ni-catalysis on the formation of tubular fullerene structures from peapod structures, Phys. Rev. B. 75,134107.
1. Buehler, M.J., van Duin A.C.T. and Goddard, W.A. (2006) Multi-paradigm modelling of dynamical crack propagation in silicon using the ReaxFF reactive force field, Physical Review Letters 96, 095505.
2. Goddard, W., Merinov B., van Duin A., Jacob T., Blanco M., Molinero, V., Jang S.S. and Jang, Y.H. (2006) Multi-paradigm multi-scale simulations for fuel cell catalysts and membranes. Molecular Simulation 32, 251-268.
3. Goddard, W.A., van Duin, A.C.T., Chenoweth, K., Cheng, M., Pudar, S., Oxgaard, J., Merinov, B., Jang, Y.H., and Persson, P. (2006) Development of the ReaxFF Reactive Force Field for Mechanistic Studies of Catalytic Selective Oxidation processes on BiMoOx , Topics in Catalysis 38 (1-3) 93-103.
4. Hudson, T.S., Nguyen-Manh, D., van Duin, A.C.T. and Sutton, A.P. (2006) Grand canonical Monte Carlo simulations of intergranular glassy films in b-silicon nitride, Materials Science and Engineering A 422, 123-135..
5. Ludwig, J., Vlachos, D.G., van Duin A.C.T. and Goddard, W.A. (2006) Dynamics of the dissociation of hydrogen on stepped platinum surfaces using the ReaxFF reactive force field, Journal of Physical Chemistry B 110, 4274-4282.
1. Chen, N., Lusk, M.T., van Duin, A.C.T. and Goddard, W.A. (2005) Mechanical properties of connected carbon nanorings from molecular dynamics, Physical Review B. 72, 085416.
2. Chenoweth, K., Cheung, S., van Duin, A.C.T., Goddard, W.A. and Kober, E.M. (2005) Simulations on the thermal decompositions of a poly(dimethylsiloxane) polymer using the ReaxFF reactive force field, Journal of the American Chemical Society, 127, 7192-7202.
3. Cheung, S, Deng, W., van Duin, A.C.T. and Goddard III, W.A. (2005) ReaxFFMgH Reactive Force Field for Magnesium Hydride Systems, J. Phys. Chem. A. 109, 851.
4. Han, S.S., Kang, J.K., Lee, H.M., van Duin, A.C.T. and Goddard, W.A. (2005) The theoretical study on interaction of hydrogen with single-walled boron nitride nanotubes. I. The reactive force field ReaxFFHBN development. Journal of Chemical Physics 123, 114703.
5. Han, S.S., Kang, J.K., Lee, H.M., van Duin, A.C.T. and Goddard, W.A. (2005) Theoretical study on interaction of hydrogen with single-walled boron nitride nanotubes. II. Collision, storage and adsorption. Journal of Chemical Physics 123, 114704.
6. Han, S.S., Kang, J.K., van Duin, A.C.T., Goddard, W.A. and Lee, H.M. (2005) Liquefaction of hydrogen molecules upon carbon nanotube bundle surface, Applied Physics Letters 86, 203108.
7. Han, S.S., van Duin, A.C.T., Goddard W.A. and Lee, H.M. (2005) Optimization and application of Lithium parameters for the reactive force field ReaxFF, Journal of Physical Chemistry A. 109, 4575-4582.
8. Nielson, K.D., van Duin, A.C.T., Oxgaard, J.., Deng, W. and Goddard III, W.A. (2005) Development of the ReaxFF reactive force field for describing transition metal catalyzed reactions, with application to the initial stages of the catalytic formation of carbon nanotubes. J. Phys. Chem. A. 109, 493.
9. Strachan, E. Kober, A.C.T. van Duin, J. Oxgaard and W.A. Goddard III (2005) Thermal decomposition of RDX from reactive molecular dynamics, J. Chem. Phys. 122, 054502.
10. van Duin, A.C.T., Zeiri, Y., Dubnilova, F., Kosloff, R. and Goddard, W.A (2005) Atomistic scale simulations of the initial chemical events in the thermal initiation of triacetonetriperoxide, Journal of the American Chemical Society 127, 11053-11062.
1. M.A.Sugden, A.C.T. van Duin and G.D. Abbott (2004) Degradation of 5a-cholestane into dimethylperhydrophenanthrenes: an experimental and theoretical study. Org. Geochem. In press.
2. Q. Zhang, T. Cagin, A.C.T. van Duin, W.A. Goddard, Y. Qi and L.G. Hector (2004) Adhesion and nonwetting-wetting transition in the Al/a-Al2O3 interface. Phys. Rev. B 69, 045423.
3. A.C.T. van Duin, A. Strachan, S. Stewman, Q. Zhang and W.A. Goddard III (2003) ReaxFFSiO reactive force field for silicon and silicon oxide systems, J. Phys. Chem. A 107, 3803-3811.
4. D. Nguyen-Manh, D.J.H. Cockayne, M. Doeblinger, C. Marsh, A.P. Sutton and A.C.T. van Duin (2003) Structural modelling of nano-amorphous Si-O-N films in silicon nitride ceramics. Inst. Phys. Conf. Ser. No 179; Section 2, 139.
1. C.M. Aitken, A.C.T. van Duin and M.J. Collins (2002) Understanding bioavailability of polycyclic aromatic hydrocarbons: Mechanisms and prediction, in Bioremediation: a critical review (eds. I. Singleton, I.M. Head and M.G. Milner), Horizon Press, Norfolk, England.
2. J. S. Sinninghe Damsté, M. Strous, W. I. C. Rijpstra, E. C. Hopmans, J. A.J. Geenevasen, A. C.T. van Duin, L.A. van Niftrik and M.S.M. Jetten (2002) Linearly concatenated cyclobutane lipids form a dense bacterial membrane, Nature, 419, 708-712.
4. J.S. Watson, D.M. Jones, R.P.J. Swannell and A.C.T. van Duin (2002) Formation of carboxylic acids during biodegradation of crude oil and evidence of microbial oxidation of hopanes, accepted for publication in Org. Geochem.
5. T.B.P. Oldenburg, H. Wilkes, B. Horsfield, A.C.T. van Duin, D. Stoddart, and A. Wilhelms (2002) Xanthones-novel aromatic oxygen-containing compounds in crude oils, Org. Geochem. 33, 595-609.
1. A.C.T. van Duin and S.R. Larter (2001) A computational chemical study of penetration and displacement of water films near mineral surfaces, Geochem. Trans. 6.
2. A.C.T. van Duin and S.R. Larter (2001) Molecular dynamics investigation into the adsorption of organic compounds on kaolinite surfaces, Org. Geochem. 32, 143-150..
3. A.C.T. van Duin, S. Dasgupta, F. Lorant and W.A. Goddard (2001) ReaxFF: a reactive force field for hydrocarbons, J. Phys. Chem. A 105, 9396-9409.
4. J.S. Sinninghe Damsté, S. Schouten and A.C.T. van Duin (2001) Isorenieratene derivatives in sediments: Possible controls on their distribution, Geochim. Cosmochim. Acta 65, 1557-1571.
1. C. Jiang, M. Li and A.C.T. van Duin (2000) Inadequate separation of saturate and monoaromatic hydrocarbons in crude oils and rock extracts by alumina column chromatography, Org. Geochem. 31, 751-756.
2. S.T. Belt, W.G. Allard, J. Rintatalo, L.A.Johns, A.C.T. van Duin and S.J. Rowland (2000) Clay and acid catalysed isomerisation and cyclisation reactions of highly branched isoprenoids (HBI) alkenes: implications for sedimentary reactions and distributions, Geochim. Cosmochim. Acta 64, 3337-3345.
1. E.R. Waite, M.J. Collins and A.C.T. van Duin (1999) Hydroxyproline interference during the gas chromatographic analysis of D/L aspartic acid in dentine, Int. Journal of Legal Medicine, 112, 124-131.
2. J.S. Sinninghe Damsté, S. Schouten, J.W. de Leeuw, A.C.T. van Duin and J.A.J. Geenevasen (1999) Identification of novel sulfur-containing steroids in sediments and petroleum. Evidence for the incorporation of sulfur into D5,7-sterols during early diagenesis, Geochim. Cosmochim. Acta. 63, 31-38.
3. M.J. Collins, E.R. Waite and A.C.T. van Duin (1999) Predicting protein decomposition, the case of aspartic acid racemization kinetics, Phil. Trans. Roy. Soc. Ser. B. 354, 51-64.
1. A.C.T. van Duin and M. Collins (1998) The effects of conformational constraints on aspartic acid racemization, Org. Geochem. 29, 1227-1232.
2. A.C.T. van Duin and S.R. Larter (1998) Application of molecular dynamics calculations in the prediction of dynamical molecular properties, Org. Geochem. 29, 1043-1050.
3. M.J. Collins, A.M. Child, A.C.T. van Duin and C. Vermeer (1998) Is osteocalcin stabilised in ancient bones by adsorption to bioapatite? Ancient Biomolecules. 2, 223-233.
1. A.C.T. van Duin and S.R. Larter (1997) Unravelling Mango's mysteries: a kinetic scheme describing the diagenetic fate of C7-alkanes in petroleum systems. Org. Geochem.27, 597-599.
2. A.C.T. van Duin, J.M.A. Baas, B. van de Graaf, J.W. de Leeuw, T.M. Bastow and R. Alexander (1997) Comparison of calculated equilibrium mixtures of alkylnaphthalenes and alkylphenanthrenes with experimental and sedimentary data; The importance of entropy calculations, Org. Geochem.26, 275-280.
3. A.C.T. van Duin, J.S. Sinninghe Damsté, M.P. Koopmans, B. van de Graaf and J.W. de Leeuw (1997) A kinetic calculation method of homohopanoid maturation: Applications in the reconstruction of burial histories of sedimentary basins. Geochim. Cosmochim. Acta 61, 2409-2429.
1. A.C.T. van Duin, B. Hollanders, R.J.A. Smits, M.P. Koopmans, J.M.A. Baas, B. van de Graaf and J.W. de Leeuw (1996) Molecular mechanics calculation of the rotational barriers of 2,2',6'-trialkylbiphenyls to explain their GC-elution behaviour, Org. Geochem., 24, 587-591.
2. A.C.T. van Duin, J.M.A. Baas and B. van de Graaf (1996) Molecular mechanics force field for tertiary carbocations, J. Chem. Soc. Faraday Trans., 92, 353-362.
3. A.C.T. van Duin, T.M. Peakman, B. van de Graaf and J.W. de Leeuw (1996) Novel aspects of the diagenesis of D7-5a-sterenes as revealed by a combined molecular mechanics calculations and laboratory simulations approach, Org. Geochem., 24, 473-493.
4. E.J. Creyghton, A.C.T. van Duin, J.C. Jansen, H. v. Bekkum, P.J. Kooyman and H.W. Zandbergen (1996) Synthesis of Pt-clusters in zeolite BEA: Effect of reduction rate on cluster size and location, J. Chem. Soc. Faraday Trans., 92, 4637-4642.
5. Wei-Chuan Lai, Chunsan Song, A.C.T. van Duin and J.W. de Leeuw (1996) Ring-shift isomerization of [sym]-octahydrophenanthrene into [sym]-octahydrophenanthrene. Effects of zeolite catalysis and equilibrium compositions. Catal. Today 31 (1-2), 145-161.
1. J.S. Sinninghe Damsté, A.C.T. van Duin, D. Hollander, M.E.L. Kohnen and J.W. de Leeuw (1995) Early diagenesis of bacteriohopanepolyol derivatives:Formation of fossil homohopanoids, Geochim. Cosmochim. Acta 59, 5141-5157.
1. A.C.T. van Duin, J.M.A. Baas and B. van de Graaf (1994) Delft molecular mechanics:A new approach to hydrocarbon force fields, J. Chem. Soc. Faraday Trans.90, 2881-2895.
1. A.D. van Langeveld, A.C.T. van Duin, J.W. Bijsterbosch, F. Kapteijn and J.A. Moulijn (1993) Correlation of bulk and surface thermodynamics of some transition-metal oxides - applications to exhaust-gas catalysts, Stud. Surf. Sci. and Catal. 75, 2693-2696.

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