Using molecular dynamics simulations with a ReaxFF reactive force field to develop a kinetic mechanism for ammonia borane oxidation

M.R. Weismiller; M.F. Russo; A.C.T. van Duin; R.A. Yetter

doi:10.1016/j.proci.2012.06.030

Using molecular dynamics simulations with a ReaxFF reactive force field to develop a kinetic mechanism for ammonia borane oxidation

Proceedings of the Combustion Institute ◽

10.1016/j.proci.2012.06.030 ◽

2013 ◽

Vol 34 (2) ◽

pp. 3489-3497 ◽

Cited By ~ 9

Author(s):

M.R. Weismiller ◽

M.F. Russo ◽

A.C.T. van Duin ◽

R.A. Yetter

Keyword(s):

Molecular Dynamics ◽

Force Field ◽

Molecular Dynamics Simulations ◽

Ammonia Borane ◽

Kinetic Mechanism ◽

Reactive Force ◽

Reactive Force Field ◽

Reaxff Reactive Force Field ◽

Dynamics Simulations

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ReaxFF Reactive Force Field Development and Applications for Molecular Dynamics Simulations of Ammonia Borane Dehydrogenation and Combustion

The Journal of Physical Chemistry A ◽

10.1021/jp100136c ◽

2010 ◽

Vol 114 (17) ◽

pp. 5485-5492 ◽

Cited By ~ 100

Author(s):

Michael R. Weismiller ◽

Adri C. T. van Duin ◽

Jongguen Lee ◽

Richard A. Yetter

Keyword(s):

Molecular Dynamics ◽

Force Field ◽

Molecular Dynamics Simulations ◽

Ammonia Borane ◽

Reactive Force ◽

Reactive Force Field ◽

Field Development ◽

Force Field Development ◽

Reaxff Reactive Force Field ◽

Dynamics Simulations

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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 ◽

Molecular Dynamics Simulations ◽

Reactive Force ◽

Reactive Force Field ◽

Reaxff Reactive Force Field ◽

Dynamics Simulations

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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 ◽

Molecular Dynamics Simulations ◽

Spontaneous Combustion ◽

Reactive Force ◽

Reactive Force Field ◽

Reaxff Reactive Force Field ◽

Dynamics Simulations

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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 ◽

Molecular Dynamics Simulations ◽

Hydrocarbon Oxidation ◽

Reactive Force ◽

Reactive Force Field ◽

Reaxff Reactive Force Field ◽

Dynamics Simulations

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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 ◽

Molecular Dynamics Simulations ◽

Aluminum Nanoparticles ◽

Reactive Force ◽

Reactive Force Field ◽

Reaxff Reactive Force Field ◽

Dynamics Simulations

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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 ◽

Molecular Dynamics Simulations ◽

Reactive Force ◽

Supercritical Methanol ◽

Model Compounds ◽

Reactive Force Field ◽

Related Model ◽

Reaxff Reactive Force Field ◽

Dynamics Simulations

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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 ◽

Molecular Dynamics Simulations ◽

Metal Organic Frameworks ◽

Reactive Force ◽

Reactive Force Field ◽

Metal Organic ◽

Reaxff Reactive Force Field ◽

Dynamics Simulations

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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 ◽

Molecular Dynamics Simulations ◽

Wear Mechanism ◽

Aqueous Environment ◽

Reactive Force ◽

Reactive Force Field ◽

Reaxff Reactive Force Field ◽

Dynamics Simulations ◽

Insight Into

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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 ◽

Molecular Dynamics Simulations ◽

Reactive Force ◽

Reactive Force Field ◽

Field Development ◽

Force Field Development ◽

Reaxff Reactive Force Field ◽

Dynamics Simulations

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Surface specificity and mechanistic pathway of de-fluorination of C60F48 on coinage metals

Nanoscale Advances ◽

10.1039/d0na00513d ◽

2020 ◽

Vol 2 (10) ◽

pp. 4529-4538

Author(s):

Rogger Palacios-Rivera ◽

David C. Malaspina ◽

Nir Tessler ◽

Olga Solomeshch ◽

Jordi Faraudo ◽

...

Keyword(s):

Molecular Dynamics ◽

Force Field ◽

Molecular Dynamics Simulations ◽

Room Temperature ◽

Reactive Force ◽

Reactive Force Field ◽

Mechanistic Pathway ◽

Coinage Metals ◽

Reaxff Reactive Force Field ◽

Dynamics Simulations

Depending on the metal, C60F48 molecules lose all the fluorine atoms and transform to C60 at room temperature. Molecular dynamics simulations with ReaxFF reactive force field provide a detailed mechanistic picture of the surface-induced de-fluorination.

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