Effect of Interatomic Potential on Melting Point and Thermal Expansion of a Transition Metal [PDF]
, 2000 The present study investigated the relationship between the interatomic potential and the thermal properties, including the melting point and the thermal expansion, by using molecular dynamics simulations.
Ozaki, Koichi +8 more
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Free Energies of Reaction for Aqueous Glycine Condensation Chemistry at Extreme Temperatures
Geophysical Monograph Series, Page 271-283., 2020 This book is Open Access. A digital copy can be downloaded for free from Wiley Online Library.
Explores the behavior of carbon in minerals, melts, and fluids under extreme conditions
Carbon trapped in diamonds and carbonate-bearing rocks in subduction zones are examples of the continuing exchange of substantial carbon ...
Matthew Kroonblawd, Nir Goldman
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A 'magnetic' interatomic potential for molecular dynamics simulations [PDF]
yWe develop a semi-empirical many-body interatomic potential suitable for large scale molecular dynamics simulations of magnetic a-iron. The functional form of the embedding part of the potential is derived using a combination of the Stoner and the ...
Dudarev, S. L., Derlet, P. M.
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Advanced Engineering Materials, EarlyView.Reproduction of stacking fault energy calculations from literature with a semi‐automated large language model‐assisted extraction procedure: extraction of simulation protocol, atomistic structures, computational parameters, and reported results, ontology alignment, knowledge graph construction and, finally, recomputation forvalidation.
Sepideh Baghaee Ravari +5 more
wiley +1 more source
The Effect of Interatomic Potentials on Nanometric Abrasive Machining [PDF]
, 2010 One of the major tasks in a Molecular Dynamics (MD) simulation is the selection of adequate potential functions, and if the potentials don’t model the behaviour of the atoms correctly, the results produced from the simulation would be useless.
Oluwajobi, Akinjide O., Chen, Xun
core
Advanced Materials, EarlyView.Transition metal oxy/carbo‐nitrides show great promise as catalysts for sustainable processes. A Mn‐Mo mixed‐metal oxynitride attains remarkable performance for the direct synthesis of acetonitrile, an important commodity chemical, via sequential C─N and C─C coupling from syngas (C1) and ammonia (N1) feedstocks.
M. Elena Martínez‐Monje +7 more
wiley +1 more source
Opportunities of Semiconducting Oxide Nanostructures as Advanced Luminescent Materials in Photonics
Advanced Materials, EarlyView.The review discusses the challenges of wide and ultrawide bandgap semiconducting oxides as a suitable material platform for photonics. They offer great versatility in terms of tuning microstructure, native defects, doping, anisotropy, and micro‐ and nano‐structuring. The review focuses on their light emission, light‐confinement in optical cavities, and
Ana Cremades +7 more
wiley +1 more source
Entropy Decoding the Fundamental Law of Phase Competition in Glass Formation
Advanced Science, EarlyView.We validate the integration of intermetallic and eutectic phases as initial phases for composition design. The phase competition mechanism in glass formation is quantitatively clarified based on the melting entropy of competing phases. Glass‐forming ability is modulated by tuning phase competition via the melting entropy of initial phases.
Benke Huo +7 more
wiley +1 more source
AI‐Physics‐Experiment Trinity for Integrated Protein Dynamics Modeling
Advanced Science, EarlyView.This review unites experiments, physics‐based simulations, and AI as a synergistic triad for protein dynamics modeling. It highlights integrative strategies, resolves sampling and forcefield bottlenecks, and outlines challenges and future directions for accurate, interpretable conformational ensemble prediction.
Chen Shi +4 more
wiley +1 more source
AN INTERATOMIC POTENTIAL FOR FULLERENES FROM THEIR VIBRATIONAL-SPECTRUM [PDF]
, 1993 The vibrational analysis of sp2-bonded carbon clusters with different nearest-neighbour interatomic distances, (2 in C60, 8 in C70), performed in the framework of the bond-charge model, leads to the determination of an exponential form for the short ...
G. BENEDEK +3 more
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