scholarly journals Lithiation of Sulfur-Graphene Compounds Using Reactive Force-Field Molecular Dynamics Simulations

2020 ◽  
Vol 167 (10) ◽  
pp. 100555
Author(s):  
Victor Ponce ◽  
Jorge M. Seminario
Keyword(s):  
Molecular Dynamics ◽  
Force Field ◽  
Molecular Dynamics Simulations ◽  
Reactive Force ◽  
Reactive Force Field ◽  
Dynamics Simulations

A Reactive Force Field (ReaxFF) for Molecular Dynamics Simulations of NiO Reduction in H2Environments

2017 ◽  
Vol 78 (1) ◽  
pp. 2765-2771
Author(s):  
Simon Oberhoffer ◽  
Albert M Iskandarov ◽  
Yoshitaka Umeno
Keyword(s):  
Molecular Dynamics ◽  
Force Field ◽  
Molecular Dynamics Simulations ◽  
Reactive Force ◽  
Reactive Force Field ◽  
Dynamics Simulations

ReaxFF reactive force field for molecular dynamics simulations of liquid Cu and Zr metals

2019 ◽  
Vol 151 (9) ◽  
pp. 094503 ◽  
Author(s):  
H. S. Huang ◽  
L. Q. Ai ◽  
A. C. T. van Duin ◽  
M. Chen ◽  
Y. J. Lü
Keyword(s):  
Molecular Dynamics ◽  
Force Field ◽  
Molecular Dynamics Simulations ◽  
Reactive Force ◽  
Reactive Force Field ◽  
Reaxff Reactive Force Field ◽  
Dynamics Simulations

scholarly journals Structural features of sodium silicate glasses from reactive force field‐based molecular dynamics simulations

2019 ◽  
Vol 103 (3) ◽  
pp. 1600-1614 ◽  
Author(s):  
Lu Deng ◽  
Shingo Urata ◽  
Yasuyuki Takimoto ◽  
Tatsuya Miyajima ◽  
Seung Ho Hahn ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Force Field ◽  
Molecular Dynamics Simulations ◽  
Sodium Silicate ◽  
Structural Features ◽  
Silicate Glasses ◽  
Reactive Force ◽  
Reactive Force Field ◽  
Dynamics Simulations

Influence of Dislocations on the Shock Sensitivity of RDX: Molecular Dynamics Simulations by Reactive Force Field

2015 ◽  
Vol 119 (24) ◽  
pp. 13735-13742 ◽  
Author(s):  
Xianggui Xue ◽  
Yushi Wen ◽  
Xinping Long ◽  
Jinshan Li ◽  
Chaoyang Zhang
Keyword(s):  
Molecular Dynamics ◽  
Force Field ◽  
Molecular Dynamics Simulations ◽  
Reactive Force ◽  
Reactive Force Field ◽  
Shock Sensitivity ◽  
Dynamics Simulations

Parametrization of a Reactive Force Field (ReaxFF) for Molecular Dynamics Simulations of Si Nanoparticles

2017 ◽  
Vol 13 (8) ◽  
pp. 3854-3861 ◽  
Author(s):  
Giovanni Barcaro ◽  
Susanna Monti ◽  
Luca Sementa ◽  
Vincenzo Carravetta
Keyword(s):  
Molecular Dynamics ◽  
Force Field ◽  
Molecular Dynamics Simulations ◽  
Reactive Force ◽  
Reactive Force Field ◽  
Si Nanoparticles ◽  
Dynamics Simulations

Mechanical properties of amorphous cellulose using molecular dynamics simulations with a reactive force field

2013 ◽  
Vol 18 (3) ◽  
pp. 211 ◽  
Author(s):  
Xiumei Zhang ◽  
Mark A. Tschopp ◽  
Mark F. Horstemeyer ◽  
Sheldon Q. Shi ◽  
Jun Cao
Keyword(s):  
Mechanical Properties ◽  
Molecular Dynamics ◽  
Force Field ◽  
Molecular Dynamics Simulations ◽  
Reactive Force ◽  
Reactive Force Field ◽  
Amorphous Cellulose ◽  
Dynamics Simulations

ReaxFF Reactive Force Field for Molecular Dynamics Simulations of Hydrocarbon Oxidation

2008 ◽  
Vol 112 (5) ◽  
pp. 1040-1053 ◽  
Author(s):  
Kimberly Chenoweth ◽  
Adri C. T. van Duin ◽  
William A. Goddard
Keyword(s):  
Molecular Dynamics ◽  
Force Field ◽  
Molecular Dynamics Simulations ◽  
Hydrocarbon Oxidation ◽  
Reactive Force ◽  
Reactive Force Field ◽  
Reaxff Reactive Force Field ◽  
Dynamics Simulations
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