Semi-grand canonical Monte Carlo simulation of the acrolein induced surface segregation and aggregation of AgPd with machine learning surrogate models

Mingjie Liu; Yilin Yang; John R. Kitchin

doi:10.1063/5.0046440

Semi-grand canonical Monte Carlo simulation of the acrolein induced surface segregation and aggregation of AgPd with machine learning surrogate models

The Journal of Chemical Physics ◽

10.1063/5.0046440 ◽

2021 ◽

Vol 154 (13) ◽

pp. 134701

Author(s):

Mingjie Liu ◽

Yilin Yang ◽

John R. Kitchin

Keyword(s):

Machine Learning ◽

Monte Carlo Simulation ◽

Monte Carlo ◽

Surface Segregation ◽

Surrogate Models ◽

Grand Canonical Monte Carlo ◽

Grand Canonical

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Experimental investigation and Grand Canonical Monte Carlo simulation of gas shale adsorption from the macro to the nano scale

Journal of Natural Gas Science and Engineering ◽

10.1016/j.jngse.2016.12.024 ◽

2017 ◽

Vol 48 ◽

pp. 119-137 ◽

Cited By ~ 21

Author(s):

Hamza Aljamaan ◽

Maytham Al Ismail ◽

Anthony R. Kovscek

Keyword(s):

Experimental Investigation ◽

Monte Carlo Simulation ◽

Monte Carlo ◽

Grand Canonical Monte Carlo ◽

Gas Shale ◽

Nano Scale ◽

Grand Canonical

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Grand canonical Monte Carlo simulation of argon adsorption at the surface of silica nanopores: Effect of pore size, pore morphology, and surface roughness

The Journal of Chemical Physics ◽

10.1063/1.1632897 ◽

2004 ◽

Vol 120 (6) ◽

pp. 2913-2922 ◽

Cited By ~ 92

Author(s):

B. Coasne ◽

R. J.-M. Pellenq

Keyword(s):

Surface Roughness ◽

Monte Carlo Simulation ◽

Monte Carlo ◽

Pore Size ◽

Pore Morphology ◽

Grand Canonical Monte Carlo ◽

Argon Adsorption ◽

Grand Canonical

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Structures and adsorption of binary hard-core Yukawa mixtures in a slitlike pore: Grand canonical Monte Carlo simulation and density-functional study

The Journal of Chemical Physics ◽

10.1063/1.2013247 ◽

2005 ◽

Vol 123 (11) ◽

pp. 114705 ◽

Cited By ~ 30

Author(s):

Feng-Qi You ◽

Yang-Xin Yu ◽

Guang-Hua Gao

Keyword(s):

Monte Carlo Simulation ◽

Monte Carlo ◽

Density Functional ◽

Hard Core ◽

Functional Study ◽

Grand Canonical Monte Carlo ◽

Density Functional Study ◽

Grand Canonical

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Evaluation of H2 and CO2 adsorption into MIL-88A-Fe by Grand canonical Monte Carlo simulation

Journal of Science, Quy Nhon University ◽

10.52111/qnjs.2021.15101-1 ◽

2021 ◽

Vol 15 (1) ◽

pp. 5-12

Keyword(s):

Monte Carlo Simulation ◽

Monte Carlo ◽

Co2 Adsorption ◽

Grand Canonical Monte Carlo ◽

Grand Canonical

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Cluster Structures of Supercritical CH4Confined in Carbon Nanospaces with in Situ High-Pressure Small-Angle X-ray Scattering and Grand Canonical Monte Carlo Simulation

The Journal of Physical Chemistry B ◽

10.1021/jp0363646 ◽

2004 ◽

Vol 108 (1) ◽

pp. 27-30 ◽

Cited By ~ 20

Author(s):

T. Ohba ◽

T. Omori ◽

H. Kanoh ◽

K. Kaneko

Keyword(s):

Monte Carlo Simulation ◽

High Pressure ◽

Monte Carlo ◽

Small Angle ◽

Grand Canonical Monte Carlo ◽

X Ray ◽

X Ray Scattering ◽

Grand Canonical ◽

Ray Scattering

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Adsorption of Thiophene in MCM-22 Zeolite by Grand Canonical Monte Carlo Simulation

Asian Journal of Chemistry ◽

10.14233/ajchem.2013.13362 ◽

2013 ◽

Vol 25 (2) ◽

pp. 1011-1014 ◽

Cited By ~ 1

Author(s):

Li-Chun Xuan ◽

Ming-Xia Li ◽

Qing-Jiang Pan ◽

Guo Zhang

Keyword(s):

Monte Carlo Simulation ◽

Monte Carlo ◽

Grand Canonical Monte Carlo ◽

Grand Canonical

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Adsorption of Chlorinated Methane Derivatives at the Ice Surface: A Grand Canonical Monte Carlo Simulation Study

The Journal of Physical Chemistry C ◽

10.1021/acs.jpcc.6b11710 ◽

2017 ◽

Vol 121 (14) ◽

pp. 7782-7793 ◽

Cited By ~ 4

Author(s):

Ildikó Sumi ◽

Sylvain Picaud ◽

Pál Jedlovszky

Keyword(s):

Monte Carlo Simulation ◽

Monte Carlo ◽

Simulation Study ◽

Grand Canonical Monte Carlo ◽

Monte Carlo Simulation Study ◽

Ice Surface ◽

Grand Canonical ◽

Chlorinated Methane

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Extended kinetic lattice grand canonical Monte Carlo simulation method for transport of multicomponent ion mixtures through a model nanopore system

Bulletin of the Korean Chemical Society ◽

10.1002/bkcs.12466 ◽

2022 ◽

Author(s):

Inhyeok Choi ◽

Namho Kim ◽

Yeonho Song ◽

George C. Schatz ◽

Hyonseok Hwang

Keyword(s):

Monte Carlo Simulation ◽

Monte Carlo ◽

Simulation Method ◽

Monte Carlo Simulation Method ◽

Grand Canonical Monte Carlo ◽

Grand Canonical ◽

Kinetic Lattice

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Adsorption of Propylene Oxide on Amorphous Ice under Interstellar Conditions. A Grand Canonical Monte Carlo Simulation Study

The Journal of Physical Chemistry C ◽

10.1021/acs.jpcc.0c03722 ◽

2020 ◽

Vol 124 (30) ◽

pp. 16402-16414

Author(s):

Bálint Kiss ◽

Milán Szőri ◽

Pál Jedlovszky

Keyword(s):

Monte Carlo Simulation ◽

Monte Carlo ◽

Propylene Oxide ◽

Simulation Study ◽

Grand Canonical Monte Carlo ◽

Monte Carlo Simulation Study ◽

Amorphous Ice ◽

Grand Canonical

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Hydrogen storage on silicon, carbon, and silicon carbide nanotubes: A combined quantum mechanics and grand canonical Monte Carlo simulation study

International Journal of Hydrogen Energy ◽

10.1016/j.ijhydene.2013.11.037 ◽

2014 ◽

Vol 39 (4) ◽

pp. 1719-1731 ◽

Cited By ~ 20

Author(s):

S.J. Mahdizadeh ◽

E.K. Goharshadi

Keyword(s):

Monte Carlo Simulation ◽

Silicon Carbide ◽

Monte Carlo ◽

Quantum Mechanics ◽

Simulation Study ◽

Grand Canonical Monte Carlo ◽

Monte Carlo Simulation Study ◽

Silicon Carbide Nanotubes ◽

Silicon Carbon ◽

Grand Canonical

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