Development of a ReaxFF Reactive Force Field for Ammonium Nitrate and Application to Shock Compression and Thermal Decomposition

Tzu-Ray Shan; Adri C. T. van Duin; Aidan P. Thompson

doi:10.1021/jp408397n

Development of a ReaxFF Reactive Force Field for Ammonium Nitrate and Application to Shock Compression and Thermal Decomposition

The Journal of Physical Chemistry A ◽

10.1021/jp408397n ◽

2014 ◽

Vol 118 (8) ◽

pp. 1469-1478 ◽

Cited By ~ 19

Author(s):

Tzu-Ray Shan ◽

Adri C. T. van Duin ◽

Aidan P. Thompson

Keyword(s):

Thermal Decomposition ◽

Force Field ◽

Ammonium Nitrate ◽

Shock Compression ◽

Reactive Force ◽

Reactive Force Field ◽

Reaxff Reactive Force Field

Download Full-text

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

Download Full-text

Development and application of a ReaxFF reactive force field for molecular dynamics of perfluorinatedketones thermal decomposition

Chemical Physics ◽

10.1016/j.chemphys.2020.110888 ◽

2020 ◽

Vol 538 ◽

pp. 110888 ◽

Cited By ~ 1

Author(s):

Yue Liu ◽

Jiayi Hu ◽

Hua Hou ◽

Baoshan Wang

Keyword(s):

Molecular Dynamics ◽

Thermal Decomposition ◽

Force Field ◽

Reactive Force ◽

Reactive Force Field ◽

Reaxff Reactive Force Field

Download Full-text

Thermal decomposition process in algaenan of Botryococcus braunii race L. Part 2: Molecular dynamics simulations using the ReaxFF reactive force field

Organic Geochemistry ◽

10.1016/j.orggeochem.2008.08.012 ◽

2009 ◽

Vol 40 (3) ◽

pp. 416-427 ◽

Cited By ~ 63

Author(s):

Elodie Salmon ◽

Adri C.T. van Duin ◽

François Lorant ◽

Paul-Marie Marquaire ◽

William A. Goddard

Keyword(s):

Molecular Dynamics ◽

Thermal Decomposition ◽

Force Field ◽

Molecular Dynamics Simulations ◽

Botryococcus Braunii ◽

Reactive Force ◽

Reactive Force Field ◽

Thermal Decomposition Process ◽

Reaxff Reactive Force Field ◽

Dynamics Simulations

Download Full-text

Thermal Decomposition of Hydrazines from Reactive Dynamics Using the ReaxFF Reactive Force Field

The Journal of Physical Chemistry B ◽

10.1021/jp900194d ◽

2009 ◽

Vol 113 (31) ◽

pp. 10770-10778 ◽

Cited By ~ 52

Author(s):

Luzheng Zhang ◽

Adri C. T. van Duin ◽

Sergey V. Zybin ◽

William A. Goddard III

Keyword(s):

Thermal Decomposition ◽

Force Field ◽

Reactive Force ◽

Reactive Force Field ◽

Reaxff Reactive Force Field ◽

Reactive Dynamics

Download Full-text

Simulations on the Thermal Decomposition of a Poly(dimethylsiloxane) Polymer Using the ReaxFF Reactive Force Field

Journal of the American Chemical Society ◽

10.1021/ja050980t ◽

2005 ◽

Vol 127 (19) ◽

pp. 7192-7202 ◽

Cited By ~ 251

Author(s):

Kimberly Chenoweth ◽

Sam Cheung ◽

Adri C. T. van Duin ◽

William A. Goddard ◽

Edward M. Kober

Keyword(s):

Thermal Decomposition ◽

Force Field ◽

Reactive Force ◽

Reactive Force Field ◽

Reaxff Reactive Force Field

Download Full-text

ReaxFF reactive force field for molecular dynamics simulations of epoxy resin thermal decomposition with model compound

Journal of Analytical and Applied Pyrolysis ◽

10.1016/j.jaap.2013.05.005 ◽

2013 ◽

Vol 104 ◽

pp. 618-624 ◽

Cited By ~ 40

Author(s):

Zhijun Diao ◽

Yuemin Zhao ◽

Bo Chen ◽

Chenlong Duan ◽

Sun Song

Keyword(s):

Molecular Dynamics ◽

Thermal Decomposition ◽

Force Field ◽

Molecular Dynamics Simulations ◽

Epoxy Resin ◽

Model Compound ◽

Reactive Force ◽

Reactive Force Field ◽

Reaxff Reactive Force Field ◽

Dynamics Simulations

Download Full-text

Thermal Decomposition of Epoxy Resin Contained in Printed Circuit Boards from Reactive Dynamics Using the ReaxFF Reactive Force Field

Acta Chimica Sinica ◽

10.6023/a12070451 ◽

2012 ◽

Vol 70 (19) ◽

pp. 2037 ◽

Cited By ~ 4

Author(s):

Zhijun Diao ◽

Yuemin Zhao ◽

Bo Chen ◽

Chenlong Duan

Keyword(s):

Thermal Decomposition ◽

Force Field ◽

Epoxy Resin ◽

Printed Circuit Boards ◽

Circuit Boards ◽

Reactive Force ◽

Reactive Force Field ◽

Printed Circuit ◽

Reaxff Reactive Force Field ◽

Reactive Dynamics

Download Full-text

Development of ReaxFF Reactive Force Field for Aqueous Iron–Sulfur Clusters with Applications to Stability and Reactivity in Water

Journal of Chemical Information and Modeling ◽

10.1021/acs.jcim.0c01292 ◽

2021 ◽

Author(s):

Evgeny Moerman ◽

David Furman ◽

David J. Wales

Keyword(s):

Force Field ◽

Reactive Force ◽

Reactive Force Field ◽

Iron Sulfur Clusters ◽

Iron Sulfur ◽

Reaxff Reactive Force Field

Download Full-text

Development of a ReaxFF Reactive Force Field for Interstitial Oxygen in Germanium and Its Application to GeO2/Ge Interfaces

The Journal of Physical Chemistry C ◽

10.1021/acs.jpcc.8b08862 ◽

2018 ◽

Vol 123 (2) ◽

pp. 1208-1218 ◽

Cited By ~ 1

Author(s):

Nadire Nayir ◽

Adri C. T. van Duin ◽

Sakir Erkoc

Keyword(s):

Force Field ◽

Interstitial Oxygen ◽

Reactive Force ◽

Reactive Force Field ◽

Reaxff Reactive Force Field

Download Full-text

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 ◽

Reaxff Reactive Force Field ◽

Reactive Dynamics ◽

Dynamics Simulations

Download Full-text