Browsing by Subject "molecular dynamics"
Now showing items 1-5 of 5
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Assessing the potential of ZnO surfaces for Fischer-Tropsch synthesis using Car-Parrinello molecular dynamics
(2020-12)We investigate the performance of non-polar ZnO surfaces as a catalyst in Fischer-Tropsch synthesis (FTS) through Car-Parrinello molecular dynamics. Economic and environmental concerns regarding the future of fuel production ... -
Investigation on the mechanism of wear of single crystal diamond tool in nanometric cutting of iron using molecular dynamics (MD) and the development of generalized potential energy surfaces (GPES) base on ab initio calculations
(2009-12)Scope and Method of Study: Diamond, the hardest of all materials known, undergoes severe wear in the machining of iron. This is because of the strong chemical affinity of iron towards carbon. However, the micro-mechanisms ... -
Molecular dynamics study of protein mortalin and its mutants with anti-cancer agents flex hets
(2021-07)Mortalin is a protein that belongs to a family of heat shock proteins (Hsp70) and has been found to be overexpressed in cancer cell lines. Mortalin has been found to interact with tumor suppressor protein p53, thus inhibiting ... -
Multiscale Simulation from Atomistic to Continuum -- Coupling Molecular Dynamics (MD) with Material Point Method (MPM)
(Oklahoma State University, 2004-12-01)Failure in single crystals and polycrystalline materials usually involve processes such as dislocation, cleavage, macrocrack initiation and growth as well as coalescence until final fracture. Multiscale modeling is necessary ... -
New structural insights of alkanethiol self-assembled monolayers on the Au(111): a molecular dynamics and density functional theory study
(2021-12)Self-assembled monolayers (SAMs) of alkanethiol molecules have been widely studied over the last three decades because of their diverse applications in the biomedical, nanotechnology, surface science, and electronics. It ...