Molecular Dynamics Simulations of Perfluoropolyether Lubricant Degradation in the Presence of Oxygen, Water, and Oxide Nanoparticles using a ReaxFF Reactive Force Field

Roghayyeh Lotfi; Adri C. T. van Duin; Mousumi Mani Biswas

doi:10.1021/acs.jpcc.7b09660

Molecular Dynamics Simulations of Perfluoropolyether Lubricant Degradation in the Presence of Oxygen, Water, and Oxide Nanoparticles using a ReaxFF Reactive Force Field

The Journal of Physical Chemistry C ◽

10.1021/acs.jpcc.7b09660 ◽

2018 ◽

Vol 122 (5) ◽

pp. 2684-2695 ◽

Cited By ~ 4

Author(s):

Roghayyeh Lotfi ◽

Adri C. T. van Duin ◽

Mousumi Mani Biswas

Keyword(s):

Molecular Dynamics ◽

Force Field ◽

Molecular Dynamics Simulations ◽

Oxide Nanoparticles ◽

Lubricant Degradation ◽

Reactive Force ◽

Reactive Force Field ◽

Reaxff Reactive Force Field ◽

Perfluoropolyether Lubricant ◽

Dynamics Simulations

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

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

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

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

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

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

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

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

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.

Molecular Dynamics Simulations of Melting Iron Nanoparticles with/without Defects Using a Reaxff Reactive Force Field

Scientific Reports ◽

10.1038/s41598-020-60416-5 ◽

2020 ◽

Vol 10 (1) ◽

Author(s):

Junlei Sun ◽

Pingan Liu ◽

Mengjun Wang ◽

Junpeng Liu

Keyword(s):

Molecular Dynamics ◽

Force Field ◽

Molecular Dynamics Simulations ◽

Iron Nanoparticles ◽

Reactive Force ◽

Reactive Force Field ◽

Reaxff Reactive Force Field ◽

Dynamics Simulations