Development and Applications of the ReaxFF Reactive Force Field for Biological Systems

Computational Materials, Chemistry, and Biochemistry: From Bold Initiatives to the Last Mile - Springer Series in Materials Science ◽

10.1007/978-3-030-18778-1_9 ◽

2021 ◽

pp. 157-182

Author(s):

Yun Kyung Shin ◽

Chowdhury M. Ashraf ◽

Adri C. T. van Duin

Keyword(s):

Force Field ◽

Biological Systems ◽

Reactive Force ◽

Reactive Force Field ◽

Reaxff Reactive Force Field

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 ◽

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 ◽

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

Modification of the short-range repulsive interactions in the ReaxFF reactive force field for Fe-Ni-Al alloy

Chinese Physics B ◽

10.1088/1674-1056/ac0901 ◽

2021 ◽

Author(s):

Huaqiang Chen ◽

Lin Lang ◽

Shuaiyu Yi ◽

Jinlong Du ◽

Guangdong Liu ◽

...

Keyword(s):

Force Field ◽

Short Range ◽

Al Alloy ◽

Reactive Force ◽

Reactive Force Field ◽

Repulsive Interactions ◽

Reaxff Reactive Force Field

Download Full-text

Application of the Reaxff Reactive Force Field in Li-Based Rechargeable Batteries

ECS Meeting Abstracts ◽

10.1149/ma2013-02/8/566 ◽

2013 ◽

Keyword(s):

Force Field ◽

Rechargeable Batteries ◽

Reactive Force ◽

Reactive Force Field ◽

Reaxff Reactive Force Field

Download Full-text

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 ◽

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

Download Full-text

Study of the pyrolysis of coals of different rank using the ReaxFF reactive force field

Journal of Molecular Modeling ◽

10.1007/s00894-019-4044-1 ◽

2019 ◽

Vol 25 (6) ◽

Author(s):

Longzhen Guo ◽

Zhijun Zhou ◽

Liping Chen ◽

Shiquan Shan ◽

Zhihua Wang

Keyword(s):

Force Field ◽

Reactive Force ◽

Reactive Force Field ◽

Reaxff Reactive Force Field

Download Full-text

Simulation Protocol for Prediction of a Solid-Electrolyte Interphase on the Silicon-based Anodes of a Lithium-Ion Battery: ReaxFF Reactive Force Field

The Journal of Physical Chemistry Letters ◽

10.1021/acs.jpclett.7b00898 ◽

2017 ◽

Vol 8 (13) ◽

pp. 2812-2818 ◽

Author(s):

Kang-Seop Yun ◽

Sung Jin Pai ◽

Byung Chul Yeo ◽

Kwang-Ryeol Lee ◽

Sun-Jae Kim ◽

...

Keyword(s):

Force Field ◽

Solid Electrolyte ◽

Lithium Ion Battery ◽

Solid Electrolyte Interphase ◽

Lithium Ion ◽

Reactive Force ◽

Reactive Force Field ◽

Simulation Protocol ◽

Reaxff Reactive Force Field ◽

Download Full-text

Development of the ReaxFF reactive force field for aluminum–molybdenum alloy

Journal of Materials Research ◽

10.1557/jmr.2013.66 ◽

2013 ◽

Vol 28 (9) ◽

pp. 1155-1164 ◽

Author(s):

Wen-Xiong Song ◽

Shi-Jin Zhao

Keyword(s):

Force Field ◽

Molybdenum Alloy ◽

Reactive Force ◽

Reactive Force Field ◽

Reaxff Reactive Force Field ◽

Abstract

Download Full-text

ReaxFF Reactive Force Field Simulations on the Influence of Teflon on Electrolyte Decomposition during Li/SWCNT Anode Discharge in Lithium-Sulfur Batteries

Journal of The Electrochemical Society ◽

10.1149/2.005408jes ◽

2014 ◽

Vol 161 (8) ◽

pp. E3009-E3014 ◽

Author(s):

Md Mahbubul Islam ◽

Vyacheslav S. Bryantsev ◽

Adri C. T. van Duin

Keyword(s):

Force Field ◽

Reactive Force ◽

Reactive Force Field ◽

Lithium Sulfur Batteries ◽

Reaxff Reactive Force Field ◽

Download Full-text