Effects of metals on hydrogen interactions are surveyed by carrying out molecular dynamics (MD) simulations on hydrogen fluids containing palladium atoms, from a viewpoint in contrast to previous simulations on low concentrations of hydrogen in metal lattices. Some results of these simulations reveal ...
Molecular Dynamics (MD) simulations have been employed to model the growth stresses of body-centered cubic (BCC) metal thin films, with tungsten being the primary case study, as a function of various embryonic island textures, grain sizes, grain morphologies, deposition rates, and deposition energi...
Molecular dynamics (MD) simulation can provide the microstructure which could not be observed experimentally, and give information of the interaction between protein and materials at the molecular level. MD simulation can also offer an adequate tool to study the adsorption dynamics of proteins on ...
In this study, effects of point vacancy, Stone鈥揥ales and bivacancy defects on thermal conductivity and tensile response of single-layer graphene sheets a... Bohayra Mortazavi a b,Sad Ahzi b c - 《Carbon》 被引量: 105发表: 2013年 A molecular dynamics study of the thermal conductivity ...
A Molecular Dynamics Study of the Microstructure of the Liquid–Gas Interphase Surface. A Molecular Dynamics Study of the Microstructure of the Liquid–Gas Interphase Surface.Numerical experiments showed that the number-of-bonds distribution of ... Zhukhovitskiı,I D. - 《Journal of Experimental...
Influence of a lipid bilayer on the conformational behavior of amphotericin B derivatives—a molecular dynamics study. Biophys. Chem. 141, 105–116 (2009). Article CAS PubMed Google Scholar Raghunathan, M. et al. Structure and elasticity of lipid membranes with genistein and daidzein bioflavin...
To study the dynamical behavior of RBD in the presence of graphene and phosphorene nanosheets, full atomistic molecular dynamics (MD) simulations were applied. The crystal structure of the RBD of the SARS-CoV-2 was obtained from the protein data bank (PDB) with the 6M17 code. The black phos...
Structural and vibrational properties of amorphous GeO2: A molecular dynamics study J. Phys. Condens. Matter (2008) Timothy C. Germann et al. Trillion-atom molecular dynamics becomes a reality Internat. J. Modern Phys. C (2008) P. Walsh et al. Nanoindentation of silicon nitride: A multi-mi...
Molecular Dynamics Simulation for the Binary Mixtures of High Pressure Carbon Dioxide and Ionic Liquids Molecular dynamics simulation with an all-atom force field has been carried out on the two binary systems of [bmim][PF6]-CO2and [bmim][NO3]-CO2to study the... J Xu,S Wang,W Yu,... ...
A Molecular Dynamics Study of Detonation. 1. A Comparison with Hydrodynamic Predictions. We have compared the predictions of hydrodynamic theory for the properties of an unsupported detonation with the results of a molecular dynamics simulation... BM Rice,W Mattson,J Grosh,... 被引量: 24发表: ...