reactive molecular dynamics Recently Published Documents

Large Scale ◽

Dynamics Simulation ◽

A reactive molecular dynamics simulation study on corrosion behaviors of carbon steel in salt spray

Computational Materials Science ◽

10.1016/j.commatsci.2021.111142 ◽

2022 ◽

Vol 203 ◽

pp. 111142

Author(s):

Licheng Du ◽

Jinhu Chen ◽

Enlai Hu ◽

Fanlin Zeng

Keyword(s):

Molecular Dynamics ◽

Carbon Steel ◽

Simulation Study ◽

Salt Spray ◽

Dynamics Simulation ◽

Corrosion Behaviors

Reactive molecular dynamics of pyrolysis and combustion of alternative jet fuels: A ReaxFF study

Fuel ◽

10.1016/j.fuel.2021.122157 ◽

2022 ◽

Vol 310 ◽

pp. 122157

Author(s):

Rene F.B. Goncalves ◽

Bruno K.V. Iha ◽

José A.F.F. Rocco ◽

Aleksey E. Kuznetsov

Keyword(s):

Molecular Dynamics ◽

Jet Fuels ◽

Erratum: “Physics-based, neural network force fields for reactive molecular dynamics: Investigation of carbene formation from [EMIM+][OAc−]” [J. Chem. Phys. 155, 104112 (2021)]

The Journal of Chemical Physics ◽

10.1063/5.0082195 ◽

2022 ◽

Vol 156 (2) ◽

pp. 029901

Author(s):

John P. Stoppelman ◽

Jesse G. McDaniel

Keyword(s):

Neural Network ◽

Molecular Dynamics ◽

Force Fields ◽

Chem Phys ◽

Roles of Small Molecules in the Stability and Sensitivity of CL-20-Based Host–Guest Explosives under Electric Fields: A Reactive Molecular Dynamics Study

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.1c09409 ◽

2022 ◽

Author(s):

Jidong Zhang ◽

Wei Guo

Keyword(s):

Molecular Dynamics ◽

Small Molecules ◽

Electric Fields ◽

The Stability

Quantitative prediction and ranking of the shock sensitivity of explosives via reactive molecular dynamics simulations

Defence Technology ◽

10.1016/j.dt.2022.01.002 ◽

2022 ◽

Author(s):

Kun Yang ◽

Lang Chen ◽

Dan-yang Liu ◽

De-shen Geng ◽

Jian-ying Lu ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Quantitative Prediction ◽

Shock Sensitivity ◽

Dynamics Simulations

Molecular insights into the role of char-bound hydrogen in char-NO reactions under high pressures: A reactive molecular dynamics simulation study

Fuel ◽

10.1016/j.fuel.2021.121997 ◽

2022 ◽

Vol 308 ◽

pp. 121997

Author(s):

Dikun Hong ◽

Ming Lei ◽

Shuang Yue ◽

Chunbo Wang

Keyword(s):

Molecular Dynamics ◽

Simulation Study ◽

High Pressures ◽

Dynamics Simulation ◽

Reactive molecular dynamics simulations of nickel-based heterometallic catalysts for hydrogen evolution in an alkaline KOH solution

Computational Materials Science ◽

10.1016/j.commatsci.2021.110860 ◽

2022 ◽

Vol 201 ◽

pp. 110860

Author(s):

Sunday Temitope Oyinbo ◽

Tien-Chien Jen

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Hydrogen Evolution ◽

Dynamics Simulations

Study on the atomic scale of thermal and thermo-oxidative degradation of polylactic acid via reactive molecular dynamics simulation

Thermochimica Acta ◽

10.1016/j.tca.2021.179144 ◽

2022 ◽

pp. 179144

Author(s):

Chenyang Li ◽

Qiang Liu ◽

Weiguang Gong ◽

Zhou Zhou ◽

Zhongyang Yao ◽

...

Keyword(s):

Molecular Dynamics ◽

Polylactic Acid ◽

Oxidative Degradation ◽

Atomic Scale ◽

Dynamics Simulation ◽

Thermo Oxidative Degradation

A reactive molecular dynamics study of HCN oxidation during pressurized oxy-fuel combustion

Fuel Processing Technology ◽

10.1016/j.fuproc.2021.107020 ◽

2021 ◽

Vol 224 ◽

pp. 107020

Author(s):

Dikun Hong ◽

Xin Guo ◽

Chunbo Wang

Keyword(s):

Molecular Dynamics ◽

Fuel Combustion ◽