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

Reactive Dynamics ◽

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

The Journal of Physical Chemistry A ◽

10.1021/jp210135j ◽

2012 ◽

Vol 116 (15) ◽

pp. 3918-3925 ◽

Cited By ~ 40

Author(s):

Lianchi Liu ◽

Andres Jaramillo-Botero ◽

William A. Goddard ◽

Huai Sun

Keyword(s):

Force Field ◽

Failure Modes ◽

Mechanical Failure ◽

Reactive Force ◽

Reactive Force Field ◽

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 ◽

Study of pyrolysis of brown coal and gasification of coal-water slurry using the ReaxFF reactive force field

International Journal of Energy Research ◽

10.1002/er.4029 ◽

2018 ◽

Vol 42 (7) ◽

pp. 2465-2480 ◽

Cited By ~ 5

Author(s):

Zhijun Zhou ◽

Longzhen Guo ◽

Liping Chen ◽

Shiquan Shan ◽

Zhihua Wang

Keyword(s):

Force Field ◽

Brown Coal ◽

Reactive Force ◽

Reactive Force Field ◽

Water Slurry ◽

Coal Water Slurry ◽

Reaxff 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