Grand Canonical ReaxFF Molecular Dynamics Simulations for Catalytic Reactions

Christoph K. Jung; Laura Braunwarth; Timo Jacob

doi:10.1021/acs.jctc.9b00687

Grand Canonical ReaxFF Molecular Dynamics Simulations for Catalytic Reactions

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.9b00687 ◽

2019 ◽

Vol 15 (11) ◽

pp. 5810-5816 ◽

Cited By ~ 3

Author(s):

Christoph K. Jung ◽

Laura Braunwarth ◽

Timo Jacob

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Catalytic Reactions ◽

Dynamics Simulations ◽

Grand Canonical

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A new algorithm for molecular dynamics simulations in the grand canonical ensemble

Molecular Physics ◽

10.1080/00268979400100334 ◽

1994 ◽

Vol 82 (3) ◽

pp. 439-453 ◽

Cited By ~ 14

Author(s):

Lourdes F. Vega ◽

Katherine S. Shing ◽

Luis F. Rull

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Canonical Ensemble ◽

Grand Canonical Ensemble ◽

Dynamics Simulations ◽

Grand Canonical

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Sampling of Organic Solutes in Aqueous and Heterogeneous Environments Using Oscillating Excess Chemical Potentials in Grand Canonical-like Monte Carlo-Molecular Dynamics Simulations

Journal of Chemical Theory and Computation ◽

10.1021/ct500201y ◽

2014 ◽

Vol 10 (6) ◽

pp. 2281-2290 ◽

Cited By ~ 38

Author(s):

Sirish Kaushik Lakkaraju ◽

E. Prabhu Raman ◽

Wenbo Yu ◽

Alexander D. MacKerell

Keyword(s):

Molecular Dynamics ◽

Monte Carlo ◽

Molecular Dynamics Simulations ◽

Heterogeneous Environments ◽

Organic Solutes ◽

Chemical Potentials ◽

Dynamics Simulations ◽

Grand Canonical

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3-Aminopropyltriethoxysilane-aided cross-linked chitosan membranes for gas separation: grand canonical Monte Carlo and molecular dynamics simulations

Journal of Molecular Modeling ◽

10.1007/s00894-019-3929-3 ◽

2019 ◽

Vol 25 (2) ◽

Cited By ~ 5

Author(s):

Hossein Riasat Harami ◽

Morteza Asghari

Keyword(s):

Molecular Dynamics ◽

Monte Carlo ◽

Molecular Dynamics Simulations ◽

Gas Separation ◽

Grand Canonical Monte Carlo ◽

Chitosan Membranes ◽

Dynamics Simulations ◽

Grand Canonical

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Investigation of CO2 adsorption in Faujasite systems: Grand Canonical Monte Carlo and molecular dynamics simulations based on a new derived Na+–CO2 force field

Microporous and Mesoporous Materials ◽

10.1016/j.micromeso.2006.07.033 ◽

2007 ◽

Vol 99 (1-2) ◽

pp. 70-78 ◽

Cited By ~ 45

Author(s):

D.F. Plant ◽

G. Maurin ◽

I. Deroche ◽

P.L. Llewellyn

Keyword(s):

Molecular Dynamics ◽

Monte Carlo ◽

Force Field ◽

Molecular Dynamics Simulations ◽

Co2 Adsorption ◽

Grand Canonical Monte Carlo ◽

Dynamics Simulations ◽

Grand Canonical

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Grand canonical ensemble molecular dynamics simulations: Reformulation of extended system dynamics approaches

The Journal of Chemical Physics ◽

10.1063/1.475012 ◽

1997 ◽

Vol 107 (20) ◽

pp. 8594-8610 ◽

Cited By ~ 52

Author(s):

Gillian C. Lynch ◽

B. Montgomery Pettitt

Keyword(s):

Molecular Dynamics ◽

System Dynamics ◽

Molecular Dynamics Simulations ◽

Canonical Ensemble ◽

Grand Canonical Ensemble ◽

Extended System ◽

Dynamics Simulations ◽

Grand Canonical

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Grand canonical molecular dynamics simulations of transport diffusion in geometrically heterogeneous pores

Physical Chemistry Chemical Physics ◽

10.1039/b207843k ◽

2003 ◽

Vol 5 (2) ◽

pp. 369-375 ◽

Cited By ~ 15

Author(s):

Tina Düren ◽

Sven Jakobtorweihen ◽

Frerich J. Keil ◽

Nigel A. Seaton

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Transport Diffusion ◽

Dynamics Simulations ◽

Grand Canonical

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Magnetic nanoFe2O3– incorporated PEBA membranes for CO2/CH4and CO2/N2separation: experimental study and grand canonical Monte Carlo and molecular dynamics simulations

Greenhouse Gases Science and Technology ◽

10.1002/ghg.1846 ◽

2019 ◽

Vol 9 (2) ◽

pp. 306-330 ◽

Cited By ~ 4

Author(s):

Hossein Riasat Harami ◽

Morteza Asghari ◽

Amir H. Mohammadi

Keyword(s):

Molecular Dynamics ◽

Experimental Study ◽

Monte Carlo ◽

Molecular Dynamics Simulations ◽

Grand Canonical Monte Carlo ◽

Dynamics Simulations ◽

Grand Canonical

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Grand canonical molecular dynamics simulations of Cu–Au nanoalloys in thermal equilibrium using reactive ANN potentials

Computational Materials Science ◽

10.1016/j.commatsci.2015.07.046 ◽

2015 ◽

Vol 110 ◽

pp. 20-28 ◽

Cited By ~ 64

Author(s):

Nongnuch Artrith ◽

Alexie M. Kolpak

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Thermal Equilibrium ◽

Dynamics Simulations ◽

Grand Canonical

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Molecular dynamics simulations in the grand canonical ensemble: Application to clay mineral swelling

The Journal of Chemical Physics ◽

10.1063/1.480245 ◽

1999 ◽

Vol 111 (19) ◽

pp. 9025-9033 ◽

Cited By ~ 96

Author(s):

Robert M. Shroll ◽

David E. Smith

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Clay Mineral ◽

Canonical Ensemble ◽

Grand Canonical Ensemble ◽

Dynamics Simulations ◽

Grand Canonical

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Grand canonical Monte Carlo and molecular dynamics simulations of the structural properties, diffusion and adsorption of hydrogen molecules through poly(benzimidazoles)/nanoparticle oxides composites

International Journal of Hydrogen Energy ◽

10.1016/j.ijhydene.2017.12.122 ◽

2018 ◽

Vol 43 (5) ◽

pp. 2803-2816 ◽

Cited By ~ 8

Author(s):

Abdollah Khosravanian ◽

Mostafa Dehghani ◽

Mahdieh Pazirofteh ◽

Morteza Asghari ◽

Amir H. Mohammadi ◽

...

Keyword(s):

Molecular Dynamics ◽

Monte Carlo ◽

Molecular Dynamics Simulations ◽

Structural Properties ◽

Grand Canonical Monte Carlo ◽

Hydrogen Molecules ◽

Adsorption Of Hydrogen ◽

Dynamics Simulations ◽

Grand Canonical

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