Development of a ReaxFF Reactive Force Field for Ettringite and Study of its Mechanical Failure Modes from Reactive Dynamics Simulations

Reactive Dynamics ◽

Early maturation processes in coal. Part 2: Reactive dynamics simulations using the ReaxFF reactive force field on Morwell Brown coal structures

Organic Geochemistry ◽

10.1016/j.orggeochem.2009.09.001 ◽

2009 ◽

Vol 40 (12) ◽

pp. 1195-1209 ◽

Cited By ~ 102

Author(s):

Elodie Salmon ◽

Adri C.T. van Duin ◽

François Lorant ◽

Paul-Marie Marquaire ◽

William A. Goddard

Keyword(s):

Force Field ◽

Brown Coal ◽

Reactive Force ◽

Reactive Force Field ◽

Early Maturation ◽

Reactive Dynamics ◽

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

The Journal of Chemical Physics ◽

10.1063/1.5112794 ◽

2019 ◽

Vol 151 (9) ◽

pp. 094503 ◽

Cited By ~ 2

Author(s):

H. S. Huang ◽

L. Q. Ai ◽

A. C. T. van Duin ◽

M. Chen ◽

Y. J. Lü

Keyword(s):

Molecular Dynamics ◽

Force Field ◽

Reactive Force ◽

Reactive Force Field ◽

Using the ReaxFF reactive force field for molecular dynamics simulations of the spontaneous combustion of lignite with the Hatcher lignite model

Fuel ◽

10.1016/j.fuel.2013.07.113 ◽

2014 ◽

Vol 116 ◽

pp. 7-13 ◽

Cited By ~ 35

Author(s):

Bo Chen ◽

Zhi-jun Diao ◽

Hai-yun Lu

Keyword(s):

Molecular Dynamics ◽

Force Field ◽

Spontaneous Combustion ◽

Reactive Force ◽

Reactive Force Field ◽

Application of the ReaxFF Reactive Force Field to Reactive Dynamics of Hydrocarbon Chemisorption and Decomposition

The Journal of Physical Chemistry C ◽

10.1021/jp9089003 ◽

2010 ◽

Vol 114 (12) ◽

pp. 5675-5685 ◽

Cited By ~ 104

Author(s):

Jonathan E. Mueller ◽

Adri C. T. van Duin ◽

William A. Goddard

Keyword(s):

Force Field ◽

Reactive Force ◽

Reactive Force Field ◽

Reactive Dynamics

ReaxFF Reactive Force Field for Molecular Dynamics Simulations of Hydrocarbon Oxidation

The Journal of Physical Chemistry A ◽

10.1021/jp709896w ◽

2008 ◽

Vol 112 (5) ◽

pp. 1040-1053 ◽

Cited By ~ 1065

Author(s):

Kimberly Chenoweth ◽

Adri C. T. van Duin ◽

William A. Goddard

Keyword(s):

Molecular Dynamics ◽

Force Field ◽

Hydrocarbon Oxidation ◽

Reactive Force ◽

Reactive Force Field ◽

Molecular dynamics simulations of aluminum nanoparticles adsorbed by ethanol molecules using the ReaxFF reactive force field

Computational Materials Science ◽

10.1016/j.commatsci.2018.04.054 ◽

2018 ◽

Vol 151 ◽

pp. 95-105 ◽

Cited By ~ 10

Author(s):

Junpeng Liu ◽

Pingan Liu ◽

Mengjun Wang

Keyword(s):

Molecular Dynamics ◽

Force Field ◽

Aluminum Nanoparticles ◽

Reactive Force ◽

Reactive Force Field ◽

ReaxFF Reactive Force Field for Molecular Dynamics Simulations of Lignite Depolymerization in Supercritical Methanol with Lignite-Related Model Compounds

Energy & Fuels ◽

10.1021/ef201234j ◽

2012 ◽

Vol 26 (2) ◽

pp. 984-989 ◽

Cited By ~ 26

Author(s):

Bo Chen ◽

Xian-Yong Wei ◽

Zhu-Sheng Yang ◽

Chang Liu ◽

Xing Fan ◽

...

Keyword(s):

Molecular Dynamics ◽

Force Field ◽

Reactive Force ◽

Supercritical Methanol ◽

Model Compounds ◽

Reactive Force Field ◽

Related Model ◽

ChemInform Abstract: Molecular Dynamics Simulations of Stability of Metal-Organic Frameworks Against H2O Using the ReaxFF Reactive Force Field.

ChemInform ◽

10.1002/chin.201043001 ◽

2010 ◽

Vol 41 (43) ◽

pp. no-no ◽

Cited By ~ 1

Author(s):

Sang Soo Han ◽

Seung-Hoon Choi ◽

Adri C. T. van Duin

Keyword(s):

Molecular Dynamics ◽

Force Field ◽

Metal Organic Frameworks ◽

Reactive Force ◽

Reactive Force Field ◽

Metal Organic ◽

Atomic insight into tribochemical wear mechanism of silicon at the Si/SiO2 interface in aqueous environment: Molecular dynamics simulations using ReaxFF reactive force field

Applied Surface Science ◽

10.1016/j.apsusc.2016.08.082 ◽

2016 ◽

Vol 390 ◽

pp. 216-223 ◽

Cited By ~ 49

Author(s):

Jialin Wen ◽

Tianbao Ma ◽

Weiwei Zhang ◽

George Psofogiannakis ◽

Adri C.T. van Duin ◽

...

Keyword(s):

Molecular Dynamics ◽

Force Field ◽

Wear Mechanism ◽

Aqueous Environment ◽

Reactive Force ◽

Reactive Force Field ◽

Dynamics Simulations ◽

Insight Into

ReaxFF reactive force field development and application for molecular dynamics simulations of heptafluoroisobutyronitrile thermal decomposition

Chemical Physics Letters ◽

10.1016/j.cplett.2020.137554 ◽

2020 ◽

Vol 751 ◽

pp. 137554

Author(s):

Yue Liu ◽

Jiayi Hu ◽

Hua Hou ◽

Baoshan Wang

Keyword(s):

Molecular Dynamics ◽

Thermal Decomposition ◽

Force Field ◽

Reactive Force ◽

Reactive Force Field ◽

Field Development ◽

Force Field Development ◽