REAXFF

作品数：181被引量：419H指数：11
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相关领域：化学工程理学更多>>
相关作者：李晓霞郑默郭力何远航郭欣更多>>
相关机构：中国科学院过程工程研究所中国科学院大学北京理工大学华中科技大学更多>>
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Modification of short-range repulsive interactions in ReaxFF reactive force field for Fe–Ni–Al alloy被引量：1
《Chinese Physics B》2021年第8期113-119,共7页Huaqiang Chen Lin Lang Shuaiyu Yi Jinlong Du Guangdong Liu Lixia Liu Yufei Wang Yuehui Wang Huiqiu Deng Engang Fu 
Project supported by the National Magnetic Confinement Fusion Energy Research Project(Grant Nos.2019YFE03120003,2018YFE0307100,and 2017YFE0302500);the National Natural Science Foundation of China(Grant Nos.11975034,11921006,12004010,and U20B2025).
The short-range repulsive interactions of any force field must be modified to be applicable for high energy atomic collisions because of extremely far from equilibrium state when used in molecular dynamics(MD)simulati...
关键词：molecular dynamics force field modification Fe–Ni–Al alloy irradiation 
Diffusion and thermite reaction process of film-honeycomb Al/NiO nanothermite：Molecular dynamics simulations using ReaxFF reactive force field被引量：1
《Chinese Physics B》2017年第5期284-292,共9页曾华东 祝志阳 张吉东 程新路 
Project supported by the National Natural Science Foundation of China(Grant Nos.11374217 and 21363019)
The diffusion and thermite reaction process of Al/NiO nanothermite composed of Al nanofilm and NiO nano honeycomb are investigated by molecular dynamics simulations in combination with the Reax FF. The diffusion and t...
关键词：honeycomb adiabatic equivalence ensemble instead reaches accordance ignition bonds relaxation 
ReaxFF molecular dynamics study on oxidation behavior of 3C-SiC:Polar face effects被引量：1
《Chinese Physics B》2015年第9期381-386,共6页孙瑜 刘轶军 徐绯 
Project supported by the 111 Project(Grant No.B07050);the National Natural Science Foundation of China(Grant No.11402206)
The oxidation of nanoscale 3C-SiC involving four polar faces（C（100）, Si（100）, C（111）, and Si（111）） is studied by means of a reactive force field molecular dynamics（Reax FF MD） simulation. It is shown that ...
关键词：molecular dynamics Reax FF field 3C-SIC oxidation 
Effects of hydrogen bonds on solid state TATB,RDX,and DATB under high pressures被引量：1
《Chinese Physics B》2014年第4期458-464,共7页郭峰 张红 胡海泉 程新路 
Project supported by the National Natural Science Foundation of China(Grant No.11176020);the Fund from the China Academy of Engineering Physics,China(Grant No.2011A0302014)
To probe the behavior of hydrogen bonds in solid energetic materials, we conduct ReaxFF and SCC-DFTB molecular dynamics simulations of crystalline TATB, RDX, and DATB. By comparing the intra- and inter-molecular hydro...
关键词：hydrogen bond TATB RDX DATB REAXFF energetic materials 
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