jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Vasileios Fotopoulos | Corey S. O’Hern | Mark D. Shattuck | Alexander L. Shluger
Source: arXiv (Cornell University) (preprint, 2023-10-09)
Field: Materials Science — Materials Chemistry

Modeling the effects of varying Ti concentration on the mechanical properties of Cu-Ti alloys The mechanical properties of Cu-Ti alloys have been characterized extensively through experimental studies. However, a detailed understanding of why the strength of Cu increases after a small fraction of Ti atoms is added to the alloy is still missing. In this work, we address this question using density functional theory (DFT) and molecular dynamics (MD) simulations with modified embedded atom method (MEAM) interatomic potentials. First, we performed calculations of uniaxial tension deformations of small bicrystalline Cu cells using DFT static simulations. We then carried out uniaxial tension deformations on much larger bicrystalline and polycrystalline Cu cells using MEAM MD simulations. In bicrystalline Cu, the inclusion of Ti increases the grain boundary separation energy and maximum tensile stress. The DFT calculations demonstrate that the increase in tensile stress can be attributed to an increase in the local charge density arising from Ti. MEAM simulations in larger bicrystalline systems have shown that increasing the Ti concentration decreases the density of stacking faults. This observation is enhanced in polycrystalline Cu, where the addition of Ti atoms, even at concentrations as low as 1.5 at.%, increases the yield strength and elastic modulus of the material compared to pure Cu. Under uniaxial tensile loading, the addition of small amounts of Ti hinders the formation of partial Shockley dislocations in the grain boundaries of Cu, leading to reduced local deformation. These results shed light on the role of Ti in determining the mechanical properties of polycrystalline Cu and will enable the engineering of grain boundaries and the inclusion of Ti to improve degradation resistance. Materials science ; Grain boundary ; Crystallite ; Ultimate tensile strength ; Density functional theory ; Molecular dynamics ; Alloy ; Deformation (meteorology) ; Composite material ; Crystallography ; Metallurgy ; Computational chemistry ; Microstructure ; Chemistry Microstructure and mechanical properties ; Aluminum Alloys Composites Properties ; Aluminum Alloy Microstructure Properties
Authors: Jae Hyun Ryu | Ji Woong Yu | Tae Jun Yoon | Won Bo Lee
Source: ChemRxiv (preprint, 2023-12-01)
Field: Materials Science — Materials Chemistry

Understanding the Dielectric Relaxation of Liquid Water Using Neural Network Potential and Classical Pairwise Potential Understanding the role of hydrogen bond networks in determining the relaxation dynamics is essential for understanding natural phenomena in liquid water. Classical pairwise additive models have been widely utilized for elaborating the underlying mechanism behind the relaxation phenomena. However, they have shown their limits due to either the absence or inaccurate descriptions of many-body and medium-to-long-range interactions. This work demonstrates that the Deep Potential Molecular Dynamics (DPMD) model trained with SCAN functional help calculate the dielectric constant at the accuracy of the first-principles simulations. The DPMD model outperforms the classical force fields (SPC/Fw and TIP4P/epsilon) in predicting dielectric spectra especially in replicating high-frequency excesses, attributed to its adeptness in simulating intricate hydrogen bond networks. Through a comprehensive analysis of the simulation results, it becomes evident that only the DPMD model effectively accommodates a wide range of hydrogen bond coordination scenarios thereby characterizing the intricate nature of the hydrogen bond network. This adaptability stems from the intricate interplay of many-body interactions and intramolecular dynamics. In addition, orientation defects within the DPMD model play a significant role in shaping the potential energy barrier due to the adaptability. Relaxation (psychology) ; Dielectric ; Pairwise comparison ; Statistical physics ; Molecular dynamics ; Intramolecular force ; Biological system ; Work (physics) ; Hydrogen bond ; Adaptability ; Computer science ; Artificial neural network ; Range (aeronautics) ; Chemical physics ; Chemistry ; Physics ; Artificial intelligence ; Materials science ; Computational chemistry ; Thermodynamics ; Molecule ; Neuroscience Machine Learning in Materials Science ; Spectroscopy and Quantum Chemical Studies ; Protein Structure and Dynamics
Authors: Zhenghao Wu | Tianhang Zhou
Source: ChemRxiv (preprint, 2023-09-06)
Field: Materials Science — Materials Chemistry

Structural Coarse-Graining via Multi-Objective Optimization with Differentiable Simulation In the realm of multiscale molecular simulations, structure-based coarse graining is a prominent approach for creating efficient coarse-grained (CG) representations of soft matter systems such as polymers. This involves optimizing CG interactions by matching static correlation functions of corresponding degrees of freedom in all-atom (AA) models. Here, we present a versatile method, namely, differentiable coarse-graining (DiffCG), which combines multi-objective optimization and differentiable simulation. The DiffCG approach is capable of constructing robust CG models by iteratively optimizing effective potentials to simultaneously match multiple target properties. We demonstrate our approach by concurrently optimizing bonded and non-bonded potentials of a CG model of polystyrene (PS) melts. The resulting CG-PS model accurately reproduces both structural and thermodynamic properties of the AA counterpart. More importantly, leveraging the multi-objective optimization capability, we develop a precise and efficient CG model for PS melts that is transferable across a wide range of temperatures, i.e., from $400$ to $600$ K. It is achieved via optimizing a pairwise potential with nonlinear temperature dependence in the CG model to simultaneously match target data from AA-MD simulations at multiple thermodynamic states. Our work showcases a promising route for developing accurate and transferable CG models of complex soft-matter systems through multi-objective optimization with differentiable simulation. Differentiable function ; Granularity ; Computer science ; Pairwise comparison ; Matching (statistics) ; Range (aeronautics) ; Soft matter ; Molecular dynamics ; Biological system ; Nonlinear system ; Statistical physics ; Work (physics) ; Mathematical optimization ; Algorithm ; Materials science ; Mathematics ; Chemistry ; Physics ; Thermodynamics ; Computational chemistry ; Artificial intelligence ; Physical chemistry ; Mathematical analysis Block Copolymer Self-Assembly ; Machine Learning in Materials Science ; Phase Equilibria and Thermodynamics
Authors: Inseok Chae | Luis E. Paniagua-Guerra | Mica L. Pitcher | Roya Koshani | Mengxue Yuan | Yen‐Ting Lin | Jongcheol Lee | Steven E. Perini | Amir Sheikhi | Bladimir Ramos-Alvarado | Michael T. Lanagan | Seong H. Kim
Source: Research Square (preprint, 2023-01-11)
Field: Materials Science — Biomaterials

Relaxation dynamics of water in the vicinity of cellulose nanocrystals Abstract Water molecules near cellulose nanocrystals (CNCs; produced via sulfuric acid-catalyzed hydrolysis) are believed to relax slower than those in the bulk liquid, which may result in unique properties of CNC aqueous dispersions. This study analyzed the polarization behavior of water molecules in CNC aqueous dispersions and other reference samples using a dielectric relaxation spectroscopy (DRS) technique in the microwave frequency range (200 MHz – 20 GHz). As the CNC concentration increases, two slow relaxation components become prominent. The comparison with DRS data of aqueous dispersions of nanoporous silica, polyvinyl alcohol (PVA), and hairy CNCs with amorphous chains in both ends suggested that these slow relaxation modes of water near CNC surfaces cannot be attributed to direct hydrogen bonding interactions with the hydroxyl (OH) groups exposed and immobilized at the solid surface. Instead, they are rather similar to the water molecules interacting with OH groups attached to flexible polymer chains. Molecular dynamics (MD) simulations of the polarization behavior of water near the (110) facet of cellulose Ib crystals confirmed that the interactions of water molecules with the cellulose crystal surface do not cause slower relaxations in the frequency range studied via the DRS. These results indicated that the CNC surface cannot be depicted with the crystallographic facets of cellulose Iβ; instead, it resembles a polymer-brush surface on which the short glucan residues or fragments of the strong acid-catalyzed hydrolysis process are swollen and extended into the aqueous phase. Aqueous solution ; Cellulose ; Chemical engineering ; Materials science ; Molecule ; Polymer ; Hydrolysis ; Amorphous solid ; Hydrogen bond ; Nanoporous ; Polymer chemistry ; Crystallography ; Chemistry ; Nanotechnology ; Organic chemistry ; Composite material Advanced Cellulose Research Studies ; Lignin and Wood Chemistry ; Polysaccharides and Plant Cell Walls
Source: Nanoscale (article, 2023-01-01)
Field: Materials Science — Materials Chemistry

Contents list Permissions Request permissions Contents list Nanoscale, 2023, 15, 12417 DOI: 10.1039/D3NR90151C This article is licensed under a Creative Commons Attribution 3.0 Unported Licence. You can use material from this article in other publications without requesting further permissions from the RSC, provided that the correct acknowledgement is given. Read more about how to correctly acknowledge RSC content. Acknowledgement ; Computer science ; Chromatin structure remodeling (RSC) complex ; Attribution ; World Wide Web ; Library science ; Computer security ; Chemistry ; Psychology ; Social psychology Quantum Dots Synthesis And Properties
Authors: Anderson S. Chaves | Michele Pizzochero | Daniel T. Larson | Alex Antonelli | Efthimios Kaxiras
Source: arXiv (Cornell University) (preprint, 2023-02-01)
Field: Materials Science — Materials Chemistry

Semiclassical Electron and Phonon Transport from First Principles: Application to Layered Thermoelectrics Thermoelectrics are a promising class of materials for renewable energy owing to their capability to generate electricity from waste heat, with their performance being governed by a competition between charge and thermal transport. A detailed understanding of energy transport at the nanoscale is thus of paramount importance for developing efficient thermoelectrics. Here, we provide a comprehensive overview of the methodologies adopted for the computational design and optimization of thermoelectric materials from first-principles calculations. First, we introduce density-functional theory, the fundamental tool to describe the electronic and vibrational properties of solids. Next, we review charge and thermal transport in the semiclassical framework of the Boltzmann transport equation, with a particular emphasis on the various scattering mechanisms between phonons, electrons, and impurities. Finally, we illustrate how these approaches can be deployed in determining the figure of merit of tin and germanium selenides, an emerging family of layered thermoelectrics that exhibits a promising figure of merit. Overall, this review article offers practical guidelines to achieve an accurate assessment of the thermoelectric properties of materials by means of computer simulations. Thermoelectric materials ; Semiclassical physics ; Figure of merit ; Thermoelectric effect ; Phonon ; Engineering physics ; Boltzmann equation ; Boltzmann constant ; Materials science ; Nanotechnology ; Physics ; Condensed matter physics ; Quantum ; Optoelectronics ; Thermodynamics ; Quantum mechanics Advanced Thermoelectric Materials and Devices ; Thermal properties of materials ; Machine Learning in Materials Science
Authors: Jianli Zhou | Jian Li | Jin Zhang
Source: arXiv (Cornell University) (preprint, 2023-02-09)
Field: Materials Science — Biomaterials

Intrinsic auxeticity and mechanical anisotropy of Si9C15 siligraphene The graphene-like two-dimensional (2D) silicon carbide or siligraphene has attracted remarkable attentions, owing to its fascinating physical properties. Nevertheless, the first high-quality siligraphene, i.e., monolayer Si9C15 was synthesised very recently, which exhibits an excellent semiconducting behaviour. In this work, we investigate the mechanical properties of Si9C15 siligraphene by using atomistic simulations including density functional theory (DFT) calculations and molecular dynamics (MD) simulations. Both methods confirm the existence of intrinsic negative Poisson's ratios in Si9C15 siligraphene, which, as illustrated by MD simulations, is attributed to the tension-induced de-wrinkling behaviours of its intrinsic rippled configuration. Different de-wrinkling behaviours are observed in different directions of Si9C15 siligraphene, which result in the anisotropy of its auxetic property. The fracture property of Si9C15 siligraphene is similarly anisotropic, but relatively large fracture strains are observed in different orientations, indicating the stretchability of Si9C15 siligraphene. The stretchability together with the strain-sensitive bandgap of Si9C15 siligraphene observed in DFT calculations indicates the effectiveness of strain engineering in modulating its electronic property. The combination of unique auxetic property, excellent mechanical property and tunable electronic property may render Si9C15 siligraphene a novel 2D material with multifunctional applications. Auxetics ; Materials science ; Anisotropy ; Density functional theory ; Condensed matter physics ; Silicon carbide ; Graphene ; Monolayer ; Fracture (geology) ; Tension (geology) ; Molecular dynamics ; Nanotechnology ; Compression (physics) ; Composite material ; Computational chemistry ; Optics ; Chemistry ; Physics Supramolecular Self-Assembly in Materials ; MXene and MAX Phase Materials ; Graphene and Nanomaterials Applications
Authors: Lorenzo Varrassi | Peitao Liu | Cesare Franchini
Source: arXiv (Cornell University) (preprint, 2023-03-26)
Field: Materials Science — Materials Chemistry

Quasiparticle and excitonic properties of monolayer SrTiO$_3$ Strontium titanate SrTiO$_3$ is one of the most studied and paradigmatic transition metal oxides. Recently, a breakthrough has been achieved with the fabrication of freestanding SrTiO$_3$ ultrathin films down to the monolayer limit. However, the many-body effects on the quasiparticle and optical properties of monolayer SrTiO$_3$ remain unexplored. Using state-of-the-art many-body perturbation theory in the GW approximation combined with the Bethe-Salpeter equation, we study the quasiparticle band structure, optical and excitonic properties of monolayer SrTiO$_3$. We show that quasiparticle corrections significantly alter the band structure topology; however, the widely used diagonal $G_0W_0$ approach yields unphysical band dispersions. The correct band dispersions are restored only by taking into account the off-diagonal elements of the self-energy. The optical properties are studied both in the optical limit and for finite momenta by computing the electron energy loss spectra. We find that the imaginary part of dielectric function at the long wavelength limit is dominated by three strongly bound excitonic peaks and the direct optical gap is associated to a bright exciton state with a large binding energy of 0.93 eV. We discuss the character of the excitonic peaks via the contributing interband transitions, and reveal that the lowest bound excitonic state becomes optical inactive for finite momenta along $Γ$-M, while the other two excitonic peaks disperse to higher energies and eventually merge for momenta close to M. Quasiparticle ; Monolayer ; Condensed matter physics ; Physics ; Exciton ; Bound state ; Electronic band structure ; Band gap ; Strontium titanate ; Dielectric ; Materials science ; Quantum mechanics ; Nanotechnology ; Superconductivity Electronic and Structural Properties of Oxides ; Cold Atom Physics and Bose-Einstein Condensates ; Semiconductor Quantum Structures and Devices
Authors: Christopher A. Schuh | Nutth Tuchinda
Source: Research Square (preprint, 2023-12-12)
Field: Materials Science — Materials Chemistry

Computed Entropy Spectra for Grain Boundary Segregation in Polycrystals Grain boundary ; Spectral line ; Statistical physics ; Entropy (arrow of time) ; Materials science ; Thermodynamics ; Physics ; Microstructure ; Metallurgy ; Quantum mechanics Microstructure and mechanical properties ; nanoparticles nucleation surface interactions ; Crystallization and Solubility Studies
Authors: Yu Zheng | Ajay Annamareddy | Dane Morgan | Bu Wang
Source: arXiv (Cornell University) (preprint, 2023-09-08)
Field: Materials Science — Ceramics and Composites

How close are the classical two-body potentials to ab initio calculations? Insights from linear machine learning based force matching In this work, we propose a linear machine learning force matching approach that can directly extract pair atomic interactions from ab initio calculations in amorphous structures. The local feature representation is specifically chosen to make the linear weights a force field as a force/potential function of the atom pair distance. Consequently, this set of functions is the closest representation of the ab initio forces given the two-body approximation and finite scanning in the configurational space. We validate this approach in amorphous silica. Potentials in the new force field (consisting of tabulated Si-Si, Si-O, and O-O potentials) are significantly softer than existing potentials that are commonly used for silica, even though all of them produce the tetrahedral network structure and roughly similar glass properties. This suggests that those commonly used classical force fields do not offer fundamentally accurate representations of the atomic interaction in silica. The new force field furthermore produces a lower glass transition temperature ($T_g\sim$1800 K) and a positive liquid thermal expansion coefficient, suggesting the extraordinarily high $T_g$ and negative liquid thermal expansion of simulated silica could be artifacts of previously developed classical potentials. Overall, the proposed approach provides a fundamental yet intuitive way to evaluate two-body potentials against ab initio calculations, thereby offering an efficient way to guide the development of classical force fields. Ab initio ; Force field (fiction) ; Matching (statistics) ; Atom (system on chip) ; Representation (politics) ; Field (mathematics) ; Ab initio quantum chemistry methods ; Function (biology) ; Amorphous solid ; Physics ; Statistical physics ; Chemistry ; Computer science ; Quantum mechanics ; Mathematics ; Molecule ; Crystallography Glass properties and applications ; High-pressure geophysics and materials ; Material Dynamics and Properties
Authors: Virupaiah Gayathri Rita Bhattacharjee
Source: Proceeding International Conference on Science and Engineering (article, 2023-02-18)
Field: Chemistry — Organic Chemistry

Synthesis, Characterisation and Catalytic Studies of Ru (II) Carbonyl Complexes with Substituted Quinazoline Derivatives. Several ruthenium(II) carbonyl complexes, of the type [RuCl2(CO)2L]∙nH2O {n = 1, L = L1, L2, L4, [RuCl2(CO)2(L)(H2O)]∙nH2O {n = 1, L = L3, L5, were prepared where L is 6-R-5,6-dihydrobenzoimidazo[1,2-c]quinazoline (R-Diq; R = ethyl: L1/ n or i-propyl: L2, L3/ n or i-butyl: L4, L5. The techniques used to identify them included elemental analysis, conductivity tests, TGA, infrared, electronic, NMR, and mass spectrometry. For all of the complexes, an octahedral geometry around the Ruthenium ion with monomeric and dimeric stereochemistry was proposed. Investigation of the catalytic activity of the complexes towards the oxidation of hydroquinone, cyclohexanol, and benzyl alcohol was carried out. Ruthenium ; Cyclohexanol ; Chemistry ; Hydroquinone ; Catalysis ; Octahedral molecular geometry ; Octahedron ; Medicinal chemistry ; Monomer ; Elemental analysis ; Benzyl alcohol ; Alcohol ; Inorganic chemistry ; Ion ; Organic chemistry Quinazolinone synthesis and applications ; Microwave-Assisted Synthesis and Applications
Authors: Michaela Mhlberg | Heather Montgomery | Jonathon Watson | Daniella Ferluccio | Edward Gardner | Matthew Blow | Chris Dias | Hemna Fathima | Juan Gonzalez | Eleanor Griffiths | Rob Hinde | Sam Howell | Clara Humann | Ash Hyde | Francesca Jacklin | Shruti Karnik | Sophie Koh | Tamara Kosikova | Evie Karkera | Brian Li | Sam Mansell | Carole Martin | Kirsty Mcroberts | Tiffany Rogers | Cat Schofield | Charu Storr- Vijay | Manman Wang | Tom Williams | Ella White | Elizabeth So | Lee Colwill | Jie Gao | Yu Zhang | Sam Keltie | Chunli Bai | Dirk Guldi | Yue Zhang | Cinzia Casiraghi | Gianaurelio Cuniberti | Qing Dai | Christian Klinke | Quan Li | Xing Ling | Xiaogang Liu | Janet Macdonald | Teresa Pellegrino | Elena Shevchenko | Jonathan Veinot | Umesh Waghmare | Jin Zou | Zhigang Shuai | Francesco Stellacci | Dmitri Talapin | Zhiyong Tang | Mauricio Terrones | Sarah Tolbert | Miriam Vitiello | Jianfang Wang | Xiaojun Wu | Yujie Xiong | Hongxing Xu | Lin Xu | Xiao Zeng | Hua Zhang | Miqin Zhang | Yuliang Zhao | Max Demarco | Matthew Ballard | Elinor Grage | Farnoush Nourigheimasi | Lillian Getter | Ashkan Shafiee | Elham Ghadiri | Muling Zeng | Xu Zhang | Jie Tang | Xingfei Liu | Yichao Lin | Dongdong Guo | Yuping Zhang | Shijie Ju | Guillermo Fernndez-Varo | Ya-Chao Wang | Xiangyu Zhou | Gregori Casals | Eudald Casals | Amanda Ackroyd | Adam De Paolis | Yi-Tao Xu | Arash Momeni | Wadood Hamad | Mark Maclachlan | Javier Garcia-Peiro | Maria Bonet-Aleta | Jose Tamayo-Fraile | * Hueso | Jesus Santamaria | ; Saad Sene | M Lamiaa | Gautier Ali
Source: Nanoscale (article, 2023-01-01)
Field: Materials Science — Materials Chemistry

Contents list Permissions Request permissions Contents list Nanoscale, 2023, 15, 14273 DOI: 10.1039/D3NR90180G This article is licensed under a Creative Commons Attribution 3.0 Unported Licence. You can use material from this article in other publications without requesting further permissions from the RSC, provided that the correct acknowledgement is given. Read more about how to correctly acknowledge RSC content. Acknowledgement ; Attribution ; Chromatin structure remodeling (RSC) complex ; Computer science ; World Wide Web ; Library science ; Computer security ; Chemistry ; Psychology ; Social psychology Quantum Dots Synthesis And Properties ; Advanced Nanomaterials in Catalysis ; Legal and Policy Issues
Authors: E. Yu. Petrova
Source: American Journal of Materials Engineering (article, 2023-12-31)
Field: Materials Science — Materials Chemistry

The Use Of Graphene In Flexible And Transparent Electronics: Material Innovations And Applications Graphene, a two-dimensional carbon nanomaterial with exceptional mechanical, electrical, and optical properties, has emerged as a transformative material in the domain of flexible and transparent electronics. Its high carrier mobility, mechanical flexibility, and optical transmittance make it ideal for next-generation devices such as flexible displays, wearable sensors, transparent electrodes, and bendable photovoltaic cells. This article explores recent advancements in the synthesis, integration, and performance of graphene-based electronic components, while highlighting the current challenges related to scalability, uniformity, and interface engineering. Finally, the paper discusses future directions toward large-scale production and hybrid material systems for industrial application. Nanomaterials ; Photovoltaic system ; Interface (matter) ; Graphene ; Transmittance ; Transparency (behavior) ; Wearable computer Graphene research and applications ; Graphene and Nanomaterials Applications ; Carbon and Quantum Dots Applications