Simulation of Titanium Metal/Titanium Dioxide Etching with Chlorine and Hydrogen Chloride Gases Using the ReaxFF Reactive Force Field

Sung-Yup Kim; Adri C. T. van Duin

doi:10.1021/jp4031943

Simulation of Titanium Metal/Titanium Dioxide Etching with Chlorine and Hydrogen Chloride Gases Using the ReaxFF Reactive Force Field

The Journal of Physical Chemistry A ◽

10.1021/jp4031943 ◽

2013 ◽

Vol 117 (27) ◽

pp. 5655-5663 ◽

Cited By ~ 13

Author(s):

Sung-Yup Kim ◽

Adri C. T. van Duin

Keyword(s):

Titanium Dioxide ◽

Force Field ◽

Hydrogen Chloride ◽

Titanium Metal ◽

Reactive Force ◽

Reactive Force Field ◽

Reaxff Reactive Force Field ◽

Metal Titanium

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Development of a ReaxFF reactive force field for intrinsic point defects in titanium dioxide

Computational Materials Science ◽

10.1016/j.commatsci.2014.07.056 ◽

2014 ◽

Vol 95 ◽

pp. 579-591 ◽

Cited By ~ 16

Author(s):

Stijn Huygh ◽

Annemie Bogaerts ◽

Adri C.T. van Duin ◽

Erik C. Neyts

Keyword(s):

Titanium Dioxide ◽

Force Field ◽

Point Defects ◽

Reactive Force ◽

Reactive Force Field ◽

Intrinsic Point Defects ◽

Reaxff Reactive Force Field

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Development of a ReaxFF Reactive Force Field for Titanium Dioxide/Water Systems

Langmuir ◽

10.1021/la4006983 ◽

2013 ◽

Vol 29 (25) ◽

pp. 7838-7846 ◽

Cited By ~ 60

Author(s):

Sung-Yup Kim ◽

Nitin Kumar ◽

Petter Persson ◽

Jorge Sofo ◽

Adri C. T. van Duin ◽

...

Keyword(s):

Titanium Dioxide ◽

Force Field ◽

Water Systems ◽

Reactive Force ◽

Reactive Force Field ◽

Reaxff Reactive Force Field

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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

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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

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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

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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

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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

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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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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) ◽

Cited By ~ 1

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

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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 ◽

Cited By ~ 19

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 ◽

Silicon Based

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