Reactive molecular dynamics simulation
WebFeb 1, 2024 · Molecular dynamics (MD) simulation employing the reactive force field (ReaxFF) can be a very suitable tool to understand the mechanochemical behaviors at the atomistic scale, because it can predict the mechanochemical reactions among atoms in nano-scale systems with a strong accuracy [24]. WebMay 6, 2024 · Using molecular dynamics simulations with ReaxFF reactive force field, the thermal decomposition mechanism of poly alpha-methyl styrene (PAMS) materials and the effects of heating rate and impurity fluorobenzene on PAMS thermal decompositions are studied. The results show that: 1) Pyrolysis mechanism of PAMS consists of initiation and …
Reactive molecular dynamics simulation
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WebJan 16, 2008 · From simulations on methane/O 2, o -xylene/O 2, propene/O 2, and benzene/O 2 mixtures, we found that ReaxFF obtains the correct reactivity trend (propene > o -xylene … WebHis Ph.D. work on parallel reactive molecular dynamic simulations has been recognized by ScienceDirect among the Top 10 articles published in the Parallel Computing Journal in 2012 and among Top 25 in 2013, and has consistently been among the 10 most downloaded articles in Nanoscience and Nanotechnology Commons in 2012 and 2013. Two of his ...
WebReactive force field (ReaxFF) molecular dynamic simulation was performed in this study to elucidate the effect of NH 3 on coal pyrolysis and nitrogen transformation during coal/NH 3 co-pyrolysis. The results indicate that the decomposition products of NH 3 and coal would react with each other to form gaseous N-containing species, which is less ... WebApr 14, 2024 · To gain a deep insight into the oxidative modification of proteins induced by CAP, a ReaxFF-based reactive Molecular Dynamics simulations are performed to …
WebReactive molecular dynamics simulation on the disintegration of Kapton, POSS polyimide, amorphous silica, and teflon during atomic oxygen impact using the reaxff reactive force … WebAug 24, 2024 · The current status of reactive molecular dynamics (MD) simulations is summarized. Both, methodological aspects and applications to problems ranging from …
WebReactive molecular dynamics simulations instead probe the entire potential energy surface without bias and sample all possible escape paths (bond-breaking events) with the appropriate rates. We have performed gas-phase DFTB-based molecular dynamics simulations of explosive molecules to evaluate the kinetics of the first bond-breaking …
WebAug 1, 2024 · Here, reactive molecular dynamics simulation was utilized to elucidate the friction behavior under different pressures and flow fates of polishing slurry. Simulation results indicated that pressure could accelerate the passivation of surface, Pauli repulsion between abrasive and substrate could withstand the applied load and prevent the two ... portmans headbandWebThe simulation results show that the aluminized explosives undergo three main steps of thermal decomposition, which were denoted “adsorption period” (0–20 ps), “diffusion period” (20–80 ps) and “formation period” (80–210 ps). options caseWebReactive molecular dynamics simulations have also been applied to study the wear of silicon and silica. Simulations that employed a modified Tersoff potential with an improved angle-dependent term [ 68] showed that shear drives … portmans hastingsWebY. Liu, F. Li, H. Sun, Thermal decomposition of FOX-7 studied by ab initio molecular dynamics simulations. Theor. Chem. Acc. 133, 165–175 (2015) R. Xu, C. An, H. Huang et … portmans homebushWebOct 14, 2024 · The thermal decomposition of pure nitromethane (NM) and NM/nano-aluminum (Al) composites was simulated by reactive molecular dynamics with ReaxFF-lg … portmans jackets and coatsWebApr 13, 2024 · Reactive force fields for molecular dynamics have enabled a wide range of studies in numerous material classes. These force fields are computationally inexpensive compared with electronic structure calculations and allow for … options challengeWebApr 7, 2014 · These simulations demonstrate that an increase in the heat transfer in materials during AO impact can provide a considerable decrease in the disintegration of the material, and this effect is especially relevant in silica AO collision. Atomic oxygen (AO) is the most abundant element in the low Earth orbit (LEO). It is the result of the dissociation … options cbt