Molecular dynamics simulations of the interactions between TiO2 nanoparticles and water with Na+ and Cl−, methanol, and formic acid using a reactive force field

Sung-Yup Kim; Adri C.T. van Duin; James D. Kubicki

doi:10.1557/jmr.2012.367

Molecular dynamics simulations of the interactions between TiO2 nanoparticles and water with Na+ and Cl−, methanol, and formic acid using a reactive force field

Journal of Materials Research ◽

10.1557/jmr.2012.367 ◽

2012 ◽

Vol 28 (3) ◽

pp. 513-520 ◽

Cited By ~ 32

Author(s):

Sung-Yup Kim ◽

Adri C.T. van Duin ◽

James D. Kubicki

Keyword(s):

Molecular Dynamics ◽

Formic Acid ◽

Force Field ◽

Molecular Dynamics Simulations ◽

Tio2 Nanoparticles ◽

Reactive Force ◽

Reactive Force Field ◽

Dynamics Simulations ◽

Image Position

Abstract

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A Reactive Force Field (ReaxFF) for Molecular Dynamics Simulations of NiO Reduction in H2Environments

ECS Transactions ◽

10.1149/07801.2765ecst ◽

2017 ◽

Vol 78 (1) ◽

pp. 2765-2771

Author(s):

Simon Oberhoffer ◽

Albert M Iskandarov ◽

Yoshitaka Umeno

Keyword(s):

Molecular Dynamics ◽

Force Field ◽

Molecular Dynamics Simulations ◽

Reactive Force ◽

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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Lithiation of Sulfur-Graphene Compounds Using Reactive Force-Field Molecular Dynamics Simulations

Journal of The Electrochemical Society ◽

10.1149/1945-7111/ab9ccf ◽

2020 ◽

Vol 167 (10) ◽

pp. 100555

Author(s):

Victor Ponce ◽

Jorge M. Seminario

Keyword(s):

Molecular Dynamics ◽

Force Field ◽

Molecular Dynamics Simulations ◽

Reactive Force ◽

Reactive Force Field ◽

Dynamics Simulations

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Structural features of sodium silicate glasses from reactive force field‐based molecular dynamics simulations

Journal of the American Ceramic Society ◽

10.1111/jace.16837 ◽

2019 ◽

Vol 103 (3) ◽

pp. 1600-1614 ◽

Cited By ~ 6

Author(s):

Lu Deng ◽

Shingo Urata ◽

Yasuyuki Takimoto ◽

Tatsuya Miyajima ◽

Seung Ho Hahn ◽

...

Keyword(s):

Molecular Dynamics ◽

Force Field ◽

Molecular Dynamics Simulations ◽

Sodium Silicate ◽

Structural Features ◽

Silicate Glasses ◽

Reactive Force ◽

Reactive Force Field ◽

Dynamics Simulations

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Influence of Dislocations on the Shock Sensitivity of RDX: Molecular Dynamics Simulations by Reactive Force Field

The Journal of Physical Chemistry C ◽

10.1021/acs.jpcc.5b03298 ◽

2015 ◽

Vol 119 (24) ◽

pp. 13735-13742 ◽

Cited By ~ 24

Author(s):

Xianggui Xue ◽

Yushi Wen ◽

Xinping Long ◽

Jinshan Li ◽

Chaoyang Zhang

Keyword(s):

Molecular Dynamics ◽

Force Field ◽

Molecular Dynamics Simulations ◽

Reactive Force ◽

Reactive Force Field ◽

Shock Sensitivity ◽

Dynamics Simulations

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Parametrization of a Reactive Force Field (ReaxFF) for Molecular Dynamics Simulations of Si Nanoparticles

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.7b00445 ◽

2017 ◽

Vol 13 (8) ◽

pp. 3854-3861 ◽

Cited By ~ 7

Author(s):

Giovanni Barcaro ◽

Susanna Monti ◽

Luca Sementa ◽

Vincenzo Carravetta

Keyword(s):

Molecular Dynamics ◽

Force Field ◽

Molecular Dynamics Simulations ◽

Reactive Force ◽

Reactive Force Field ◽

Si Nanoparticles ◽

Dynamics Simulations

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Mechanical properties of amorphous cellulose using molecular dynamics simulations with a reactive force field

International Journal of Modelling Identification and Control ◽

10.1504/ijmic.2013.052814 ◽

2013 ◽

Vol 18 (3) ◽

pp. 211 ◽

Cited By ~ 12

Author(s):

Xiumei Zhang ◽

Mark A. Tschopp ◽

Mark F. Horstemeyer ◽

Sheldon Q. Shi ◽

Jun Cao

Keyword(s):

Mechanical Properties ◽

Molecular Dynamics ◽

Force Field ◽

Molecular Dynamics Simulations ◽

Reactive Force ◽

Reactive Force Field ◽

Amorphous Cellulose ◽

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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A polarizable reactive force field for water to enable molecular dynamics simulations of proton transport

The Journal of Chemical Physics ◽

10.1063/1.4798457 ◽

2013 ◽

Vol 138 (17) ◽

pp. 174502 ◽

Cited By ~ 3

Author(s):

Abhishek Asthana ◽

Dean R. Wheeler

Keyword(s):

Molecular Dynamics ◽

Force Field ◽

Molecular Dynamics Simulations ◽

Proton Transport ◽

Reactive Force ◽

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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