jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Fangyong Yan | Kallol Mukherjee | Mark Maroncelli | Hyung J. Kim
Source: The Journal of Physical Chemistry B (article, 2023-10-11)
Field: Materials Science — Materials Chemistry

Infrared Spectroscopy of Li<sup>+</sup> Solvation in Diglyme: Ab Initio Molecular Dynamics and Experiment Infrared (IR) spectra of solutions of the lithium salt LiBF<sub>4</sub> in diglyme, CH<sub>3</sub>O(CH<sub>2</sub>CH<sub>2</sub>O)<sub>2</sub>CH<sub>3</sub>, are studied via IR spectroscopy and ab initio molecular dynamics (AIMD) simulations. Experiments show that the major effects of LiBF<sub>4</sub>, compared to neat diglyme, are the appearance of a new broad band in the 250-500 cm<sup>-1</sup> frequency region and a broadening and intensity enhancement of the diglyme band in the 900-1150 cm<sup>-1</sup> region accompanied by a red-shift. Computational analysis indicates that hindered translational motions of Li<sup>+</sup> in its solvation cage are mainly responsible for the new far-IR band, while the changes in the mid-IR are due to Li<sup>+</sup>-coordination-dependent B-F stretching vibrations of BF<sub>4</sub><sup>-</sup> anions coupled with diglyme vibrations. Molecular motions in these and lower frequency regions are generally correlated, revealing the collective nature of the vibrational dynamics, which involve multiple ions/molecules. Herein, a detailed analysis of these features via AIMD simulations of the spectrum and its components, combined with analysis of the generalized normal modes of the solution components, is presented. Other minor spectral changes as well as diglyme conformational changes induced by the lithium salt are also discussed. Diglyme ; Chemistry ; Solvation ; Infrared spectroscopy ; Molecular dynamics ; Infrared ; Lithium (medication) ; Ab initio ; Spectroscopy ; Molecular vibration ; Ion ; Ab initio quantum chemistry methods ; Chemical physics ; Molecule ; Computational chemistry ; Physics ; Solvent ; Optics Solid-state spectroscopy and crystallography ; Ionic liquids properties and applications ; Advanced NMR Techniques and Applications
Authors: Nan‐Chieh Chiu | Dalton Compton | Andrzej Gładysiak | Scott Simrod | Konstantin Khivantsev | Tom K. Woo | Nicholas P. Stadie | Kyriakos C. Stylianou
Source: ACS Applied Materials & Interfaces (article, 2023-11-01)
Field: Chemistry — Inorganic Chemistry

Hydrogen Adsorption in Ultramicroporous Metal–Organic Frameworks Featuring Silent Open Metal Sites In this study, we utilized an ultramicroporous metal-organic framework (MOF) named [Ni<sub>3</sub>(pzdc)<sub>2</sub>(ade)<sub>2</sub>(H<sub>2</sub>O)<sub>4</sub>]·2.18H<sub>2</sub>O (where H<sub>3</sub>pzdc represents pyrazole-3,5-dicarboxylic acid and ade represents adenine) for hydrogen (H<sub>2</sub>) adsorption. Upon activation, [Ni<sub>3</sub>(pzdc)<sub>2</sub>(ade)<sub>2</sub>] was obtained, and in situ carbon monoxide loading by transmission infrared spectroscopy revealed the generation of open Ni(II) sites. The MOF displayed a Brunauer-Emmett-Teller (BET) surface area of 160 m<sup>2</sup>/g and a pore size of 0.67 nm. Hydrogen adsorption measurements conducted on this MOF at 77 K showed a steep increase in uptake (up to 1.93 mmol/g at 0.04 bar) at low pressure, reaching a H<sub>2</sub> uptake saturation at 2.11 mmol/g at ∼0.15 bar. The affinity of this MOF for H<sub>2</sub> was determined to be 9.7 ± 1.0 kJ/mol. In situ H<sub>2</sub> loading experiments supported by molecular simulations confirmed that H<sub>2</sub> does not bind to the open Ni(II) sites of [Ni<sub>3</sub>(pzdc)<sub>2</sub>(ade)<sub>2</sub>], and the high affinity of the MOF for H<sub>2</sub> is attributed to the interplay of pore size, shape, and functionality. Metal-organic framework ; Adsorption ; Materials science ; Carbon monoxide ; Hydrogen ; Metal ; BET theory ; Infrared spectroscopy ; Inorganic chemistry ; Saturation (graph theory) ; Catalysis ; Physical chemistry ; Chemistry ; Organic chemistry ; Metallurgy Metal-Organic Frameworks: Synthesis and Applications ; Hydrogen Storage and Materials ; Catalytic Processes in Materials Science
Authors: J. Yang | Zhibin Wang | Hong Zhao | Xinyu Luo | Wenyuan Han | Hao Wang | Linghao Meng | Xinqi She | Anlong Quan | Yixin Peng | Guoji Cai | Yi Liu | Yong Tang | Bo Feng
Source: Micromachines (article, 2023-09-27)
Field: Materials Science — Materials Chemistry

Effect of Composition Adjustment on the Thermoelectric Properties of Mg3Bi2-Based Thermoelectric Materials Thermoelectric materials are widely used in refrigeration chips, thermal power generation, catalysis and other fields. Mg<sub>3</sub>Bi<sub>2</sub>-based thermoelectric material is one of the most promising thermoelectric materials. Herein, the Mg<sub>3</sub>Bi<sub>2</sub>-based samples were prepared by high temperature synthesis, and the influence of Mg/Sb content on the electrical transport properties and semi-conductivity/semi-metallicity of the materials has been studied. The results indicate that the efficiency of introducing electrons from excess Mg prepared by high temperature synthesis is lower than that introduced by ball milling, due to the high vapor pressure of Mg. The doping of Sb/Te at the Bi site would make it easier for the material to change from p-type conduction to n-type conduction. With the increase in Mg content, the semi-conductivity of the material becomes weaker, the semi-metallicity becomes stronger, and the corresponding conductivity increases. With the increase in Sb content, the samples exhibit the opposite changes. The highest power factor of ~1.98 mWm<sup>-1</sup>K<sup>-2</sup> is obtained from the Mg<sub>3.55</sub>Bi<sub>1.27</sub>Sb<sub>0.7</sub>Te<sub>0.03</sub> sample. Thermoelectric effect ; Materials science ; Thermoelectric materials ; Thermal conduction ; Doping ; Thermal conductivity ; Seebeck coefficient ; Electrical resistivity and conductivity ; Power factor ; Ball mill ; Analytical Chemistry (journal) ; Optoelectronics ; Composite material ; Thermodynamics ; Chemistry ; Power (physics) ; Electrical engineering ; Organic chemistry Advanced Thermoelectric Materials and Devices ; Thermal properties of materials ; Thermal Expansion and Ionic Conductivity
Authors: Yann Foucaud | Azza Ben Jannet | Stefano Caramori | Rafael Luan Sehn Canevesi | M. Saïd | Alain Celzard | Vanessa Fierro | Michaël Badawi | Mariachiara Pastore
Source: The Journal of Physical Chemistry C (article, 2023-03-13)
Field: Materials Science — Polymers and Plastics

Hydration Mechanisms of Tungsten Trioxide Revealed by Water Adsorption Isotherms and First-Principles Molecular Dynamics Simulations WO3 is one of the most interesting materials for photocatalysis due to its optical absorption in UV–vis, good charge carrier transport, and stability against photocorrosion. A detailed knowledge of the hydration state of WO3 is indispensable to gain more precise mechanistic insights into its photocatalytic activity. To the best of our knowledge, the hydration process of WO3 has been scarcely studied so far and only from a theoretical point of view, mostly by means of static density functional theory calculations. Here, we use manometric gas sorption experiments combined with extensive ab initio molecular dynamics simulations to investigate the hydration mechanisms of WO3 at room temperature. We demonstrate that water adsorbs molecularly in a two-step mechanism: the first water sublayer interacts with the under-coordinated surface tungsten atoms through electrostatic interactions, and, in a second step, a full layer is formed through hydrogen bonds established with the pre-adsorbed water molecules and with the under-coordinated surface oxygen atoms. The computed value of −90 kJ·mol–1 for the isosteric enthalpy of adsorption of the first water molecules is in excellent agreement with the experimental value estimated using the Clausius–Clapeyron approach from the experimental adsorption isotherms. The isosteric enthalpy of adsorption steadily decreases in absolute value when the surface coverage is increased to tend toward the enthalpy of condensation of water after three adsorption layers. Adsorption ; Tungsten trioxide ; Enthalpy ; Chemistry ; Molecular dynamics ; Molecule ; Chemical physics ; Thermodynamics ; Physical chemistry ; Tungsten ; Computational chemistry ; Organic chemistry Transition Metal Oxide Nanomaterials ; Gas Sensing Nanomaterials and Sensors ; ZnO doping and properties
Authors: Da Chen | Zhaoming Xia | Guo Zhixiong | Wangyan Gou | Junlong Zhao | Xuemei Zhou | Xiaohe Tan | Wenbin Li | Shoujie Zhao | Zhimin Tian | Yongquan Qu
Source: Research Square (preprint, 2023-05-19)
Field: Materials Science — Materials Chemistry

Bioinspired porous three-coordinated single-atom Fe nanozyme with oxidase-like activity for tumor visual identification via glutathione Abstract Inspired by structures of natural metalloenzymes, a biomimetic synthetic strategy was developed for scalable synthesis of porous Fe-N3 single atom nanozymes (pFeSAN) using hemoglobin as Fe-source and template. pFeSAN delivered 3.3- and 8791-fold higher oxidase-like activity than Fe-N4 and Fe3O4 nanozymes. The high catalytic performance is attributed to (1) the suppressed aggregation of atomically dispersed Fe; (2) facilitated mass transfer and maximized exposure of active sites for the created mesopores by thermal removal of hemoglobin (2~3 nm); and (3) unique electronic configuration of Fe-N3 for the oxygen-to-water oxidation pathway (analogy with natural cytochrome c oxidase). The pFeSAN was successfully demonstrated for the rapid colorimetric detection of glutathione with a low limit of detection (2.4 nM) and wide range (50 nM–1 mM), and further developed as a real-time, facile, rapid (~6 min) and precise visualization analysis methodology of tumors via glutathione level, showing its potentials for diagnostic and clinic applications. Identification (biology) ; Glutathione ; Chemistry ; Biophysics ; Oxidase test ; Combinatorial chemistry ; Biochemistry ; Nanotechnology ; Materials science ; Enzyme ; Biology Advanced Nanomaterials in Catalysis ; Nanoplatforms for cancer theranostics ; Nanocluster Synthesis and Applications
Authors: Ayesha Kausar | Ishaq Ahmad
Source: Advances in Materials Science (article, 2023-12-01)
Field: Materials Science — Materials Chemistry

Leading-Edge Polymer/Carbonaceous Nano-Reinforcement Nanocomposites—Opportunities for Space Sector Abstract Carbonaceous or nanocarbon nano-reinforcement nanocomposites have been found as emergent candidates for aerospace industry. Consequently, the multifunctional nanocomposites have been fabricated using marvelous nanocarbon nanostructures like graphene, carbon nanotube, fullerene, carbon black, etc. Manufacturing techniques have also been engrossed for the formation of high performance engineering nanocomposites having fine strength, heat stability, flame resistance, and other space desired features. These practices include solution, in situ, and melt procedures, on top of specific space structural design techniques, for the formation of aerospace structures. The aerospace related material property enhancements using various carbonaceous nano-reinforcements depends upon the type of nanocarbon, dimensionality, as well as inherent features of these nanostructures (in addition to the choice of manufacturing methods). Furthermore, carbon nano-reinforcements have been filled, besides carbon fibers, in the epoxy matrices. Nanocarbon coated carbon fibers have been filled in epoxy resins to form the high performance nanomaterials for space structures. The engineering features of these materials have been experiential appropriate for the aerospace structures. Further research on these nanomaterials may be a key towards future opportunities in the aero systems. Additionally, the explorations on structure-property relationships of the carbonaceous nanocomposites have been found indispensable for the development of advanced aerospace structures. Nanocomposite ; Aerospace ; Materials science ; Carbon nanotube ; Graphene ; Nanomaterials ; Epoxy ; Carbon fibers ; Nanotechnology ; Nano- ; Composite material ; Composite number ; Aerospace engineering ; Engineering Carbon Nanotubes in Composites ; Fiber-reinforced polymer composites ; Polymer Nanocomposites and Properties
Authors: Jia-Le Tao | Zeng-Yu Yang | Yun-Jiang Wang
Source: Physical Review Research (article, 2023-05-22)
Field: Materials Science — Materials Chemistry

Structural rationale for boson peak in metallic glass informed by an interpretable neural network model In amorphous solids, there exists a universal phenomenon of vibrational anomaly, i.e., an excess of vibrational modes over the Debye level in the low-terahertz-frequency regime, which is termed a boson peak. Although the origin of the boson peak has been studied extensively for decades, quantitative prediction of its intensity remains elusive. In this paper, we try to quantify the intensity of the boson peak via an interpretable machine-learning strategy based on a dataset consisting of &gt;1600 glass samples prepared with cooling rates spanning four orders of magnitude. We have attempted to extract information from a pure static structure and vibrational localization through four different feature inputs, among which the partial pair distribution function (PDF) yields the best predictive performance. It is found that the first several neighbor shells corresponding to a characteristic subnanometer length scale are important for capturing the structural genes of the boson peak in amorphous solids, regardless of the size of the glasses. Moreover, a higher boson peak relates to a more disordered atomic arrangement with lower peaks and shallower basins in the PDF. The obtained knowledge sheds light on rationalization of the boson peak in amorphous solids from pure structural information. Boson ; Amorphous solid ; Interacting boson model ; Debye ; Physics ; Intensity (physics) ; Condensed matter physics ; Materials science ; Statistical physics ; Molecular physics ; Computational physics ; Chemistry ; Quantum mechanics ; Crystallography Phase-change materials and chalcogenides ; Material Dynamics and Properties ; Metallic Glasses and Amorphous Alloys
Authors: A. Crespo | Julia Gallenberger | M. De Santis | V. Langlais | Francesco Carlà | José Manuel Caicedo | Jordi Rius | X. Torrelles
Source: Applied Surface Science (article, 2023-05-22)
Field: Materials Science — Materials Chemistry

Heteroepitaxial growth of anatase (0 0 1) films on SrTiO3 (0 0 1) by PLD and MBE Materials science ; Anatase ; Molecular beam epitaxy ; Thin film ; Nanotechnology ; Epitaxy ; Chemistry ; Photocatalysis ; Catalysis ; Organic chemistry Electronic and Structural Properties of Oxides ; Advanced Photocatalysis Techniques ; TiO2 Photocatalysis and Solar Cells
Authors: Fabiola Muro-Villanueva | Ryan S. Nett
Source: Phytochemistry Reviews (article, 2023-12-12)
Field: Chemistry — Organic Chemistry

Emerging functions within the enzyme families of plant alkaloid biosynthesis Biosynthesis ; Alkaloid ; Enzyme ; Biology ; Function (biology) ; Secondary metabolism ; Biochemistry ; Metabolic pathway ; Plant metabolism ; Botany ; Genetics ; Gene Chemical synthesis and alkaloids ; Plant tissue culture and regeneration ; Plant biochemistry and biosynthesis
Authors: Zheng Lian | Chenglin Sang | Nianhu Li | Hong Lin Zhai | Wenzhe Bai
Source: Frontiers in Pharmacology (article, 2023-02-21)
Field: Chemistry — Organic Chemistry

3D,2D-QSAR study and docking of novel quinazolines as potential target drugs for osteosarcoma <b>Background:</b> Quinazolines are an important class of benzopyrimidine heterocyclic compounds with a promising antitumor activity that can be used for the design and development of osteosarcoma target compounds. <b>Objective:</b> To predict the compound activity of quinazoline compounds by constructing 2D- and 3D-QSAR models, and to design new compounds according to the main influencing factors of compound activity in the two models. <b>Methods:</b> First, heuristic method and GEP (gene expression programming) algorithm were used to construct linear and non-linear 2D-QSAR models. Then a 3D-QSAR model was constructed using CoMSIA method in SYBYL software package. Finally, new compounds were designed according to molecular descriptors of 2D-QSAR model and contour maps of 3D-QSAR model. Several compounds with optimal activity were used for docking experiments with osteosarcoma related targets (FGFR4). <b>Results:</b> The non-linear model constructed by GEP algorithm was more stable and predictive than the linear model constructed by heuristic method. A 3D-QSAR model with high Q<sup>2</sup> (0.63) and <i>R</i> <sup>2</sup> (0.987) values and low error values (0.05) was obtained in this study. The success of the model fully passed the external validation formula, proving that the model is very stable and has strong predictive power. 200 quinazoline derivatives were designed according to molecular descriptors and contour maps, and docking experiments were carried out for the most active compounds. Compound 19g.10 has the best compound activity with good target binding capability. <b>Conclusion:</b> To sum up, the two novel QSAR models constructed were very reliable. The combination of descriptors in 2D-QSAR with COMSIA contour maps provides new design ideas for future compound design in osteosarcoma. Quantitative structure–activity relationship ; Docking (animal) ; Osteosarcoma ; Pharmacology ; Medicine ; Chemistry ; Stereochemistry ; Cancer research Quinazolinone synthesis and applications ; Synthesis and Characterization of Heterocyclic Compounds ; Cancer therapeutics and mechanisms
Authors: Etienne Gaudin | Eliane Alasmar | Jean‐Louis Bobet
Source: Journal of Alloys and Compounds (article, 2023-03-09)
Field: Materials Science — Materials Chemistry

Hydrogen production by hydrolysis from Mg rich compounds and composites NdNiMg15-Mg: How to combine fundamental and applied science? Hydrolysis ; Materials science ; Corrosion ; Hydrogen production ; Ball mill ; Fabrication ; Hydrogen ; Magnesium ; Galvanic cell ; Composite material ; Chemical engineering ; Metallurgy ; Chemistry ; Organic chemistry Hydrogen Storage and Materials ; Ammonia Synthesis and Nitrogen Reduction ; Magnesium Alloys: Properties and Applications
Authors: Iulia Babutan | Otto Todor-Boer | Leonard Ionuț Atanase | Adriana Vulpoi | Ioan Botiz
Source: Coatings (article, 2023-05-14)
Field: Chemistry — Organic Chemistry

Crystallization of Poly(ethylene oxide)-Based Triblock Copolymers in Films Swollen-Rich in Solvent Vapors In this study, we employed a polymer processing method based on solvent vapor annealing in a confined environment to swell-rich thin films of polybutadiene-b-poly(2-vinylpyridine)-b-poly(ethylene oxide) triblock copolymers and to promote their crystallization. As revealed by optical and atomic force microscopy, thin films of triblock copolymers containing a rather short crystalline poly(ethylene oxide) block that was massively obstructed by the other two blocks were unable to crystallize following the spin-casting process, and their further swelling in solvent vapors was necessary in order to produce polymeric crystals displaying a dendritic morphology. In comparison, thin films of triblock copolymers containing a much longer poly(ethylene oxide) block that was less obstructed by the other two blocks were shown to crystallize into dendritic structures right after the spin-casting procedure, as well as upon rich swelling in solvent vapors. Ethylene oxide ; Copolymer ; Materials science ; Crystallization ; Solvent ; Polybutadiene ; Oxide ; Polymer chemistry ; Chemical engineering ; Polymer ; Annealing (glass) ; Swelling ; Composite material ; Organic chemistry ; Chemistry Advanced Polymer Synthesis and Characterization ; Block Copolymer Self-Assembly ; Polymer crystallization and properties
Authors: Shuibao Liang | Cheng Wei | Anil Kunwar | Upadesh Subedi | Han Jiang | Haoran Ma | Chang-Bo Ke
Source: Surfaces and Interfaces (article, 2023-02-05)
Field: Materials Science — Materials Chemistry

Phase field modelling combined with data-driven approach to unravel the orientation influenced growth of interfacial Cu6Sn5 intermetallics under electric current stressing Intermetallic ; Electric field ; Materials science ; Grain boundary ; Electric current ; Current density ; Condensed matter physics ; Phase (matter) ; Electrical resistivity and conductivity ; Microstructure ; Metallurgy ; Electrical engineering ; Physics ; Engineering Solidification and crystal growth phenomena ; Magnetic Properties and Applications ; Electronic Packaging and Soldering Technologies
Authors: Mohammed Guerboub | Steve Dave Wansi Wendji | Carlo Massobrio | Assil Bouzid | Mauro Boero | Guido Ori | Évelyne Martin
Source: The Journal of Chemical Physics (article, 2023-02-07)
Field: Materials Science — Materials Chemistry

Impact of the local atomic structure on the thermal conductivity of amorphous Ge2Sb2Te5 Thermal properties are expected to be sensitive to the network topology, and however, no clearcut information is available on how the thermal conductivity of amorphous systems is affected by details of the atomic structure. To address this issue, we use as a target system a phase-change amorphous material (i.e., Ge<sub>2</sub>Sb<sub>2</sub>Te<sub>5</sub>) simulated by first-principles molecular dynamics combined with the approach-to-equilibrium molecular dynamics technique to access the thermal conductivity. Within the density-functional theory, we employed two models sharing the same exchange-correlation functional but differing in the pseudopotential (PP) implementation [namely, Trouiller-Martins (TM) and Goedecker, Teter, and Hutter (GTH)]. They are both compatible with experimental data, and however, the TM PP construction results in a Ge tetrahedral environment largely predominant over the octahedral one, although the proportion of tetrahedra is considerably smaller when the GTH PP is used. We show that the difference in the local structure between TM and GTH models impacts the vibrational density of states while the thermal conductivity does not feature any appreciable sensitivity to such details. This behavior is rationalized in terms of extended vibrational modes. Thermal conductivity ; Amorphous solid ; Pseudopotential ; Tetrahedron ; Molecular dynamics ; Conductivity ; Materials science ; Density functional theory ; Thermal ; Molecular vibration ; Chemical physics ; Chemistry ; Molecular physics ; Condensed matter physics ; Thermodynamics ; Computational chemistry ; Crystallography ; Physical chemistry ; Physics ; Molecule ; Organic chemistry Phase-change materials and chalcogenides ; Nonlinear Optical Materials Studies ; Material Dynamics and Properties