Reactive molecular simulations of protonation of water clusters and depletion of acidity in H-ZSM-5 zeolite

Kaushik L. Joshi; George Psofogiannakis; Adri C. T. van Duin; Sumathy Raman

doi:10.1039/c4cp02612h

Reactive molecular simulations of protonation of water clusters and depletion of acidity in H-ZSM-5 zeolite

Physical Chemistry Chemical Physics ◽

10.1039/c4cp02612h ◽

2014 ◽

Vol 16 (34) ◽

pp. 18433-18441 ◽

Cited By ~ 23

Author(s):

Kaushik L. Joshi ◽

George Psofogiannakis ◽

Adri C. T. van Duin ◽

Sumathy Raman

Keyword(s):

Force Field ◽

Water Clusters ◽

Molecular Simulations ◽

Field Method ◽

Reactive Force ◽

Reactive Force Field ◽

Reaxff Reactive Force Field ◽

Zeolite P

Protonation of water inside H-ZSM-5 zeolite using the ReaxFF reactive force field method.

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Development, applications and challenges of ReaxFF reactive force field in molecular simulations

Frontiers of Chemical Science and Engineering ◽

10.1007/s11705-015-1545-z ◽

2015 ◽

Vol 10 (1) ◽

pp. 16-38 ◽

Cited By ~ 35

Author(s):

You Han ◽

Dandan Jiang ◽

Jinli Zhang ◽

Wei Li ◽

Zhongxue Gan ◽

...

Keyword(s):

Force Field ◽

Molecular Simulations ◽

Reactive Force ◽

Reactive Force Field ◽

Reaxff Reactive Force Field ◽

Development Applications

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Investigation of Complex Iron Surface Catalytic Chemistry Using the ReaxFF Reactive Force Field Method

JOM ◽

10.1007/s11837-012-0463-5 ◽

2012 ◽

Vol 64 (12) ◽

pp. 1426-1437 ◽

Cited By ~ 31

Author(s):

Chenyu Zou ◽

Adri Van Duin

Keyword(s):

Force Field ◽

Field Method ◽

Iron Surface ◽

Reactive Force ◽

Reactive Force Field ◽

Reaxff Reactive Force Field ◽

Catalytic Chemistry

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Theoretical Investigation of Hydrogen Adsorption and Dissociation on Iron and Iron Carbide Surfaces Using the ReaxFF Reactive Force Field Method

Topics in Catalysis ◽

10.1007/s11244-012-9796-0 ◽

2012 ◽

Vol 55 (5-6) ◽

pp. 391-401 ◽

Cited By ~ 35

Author(s):

Chenyu Zou ◽

Adri C. T. van Duin ◽

Dan C. Sorescu

Keyword(s):

Force Field ◽

Theoretical Investigation ◽

Hydrogen Adsorption ◽

Iron Carbide ◽

Field Method ◽

Reactive Force ◽

Reactive Force Field ◽

Reaxff Reactive Force Field ◽

Adsorption And Dissociation

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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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