Atomistic Adsorption of Oxygen and Hydrogen on Platinum Catalysts by Hybrid Grand Canonical Monte Carlo/Reactive Molecular Dynamics

Reactive Molecular Dynamics ◽

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 ◽

Gas Separation ◽

Chitosan Membranes ◽

Dynamics Simulations ◽

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 ◽

Co2 Adsorption ◽

Dynamics Simulations ◽

Spermine: an “invisible” component in the crystals of B-DNA. A grand canonical Monte Carlo and molecular dynamics simulation study

Journal of Molecular Biology ◽

10.1006/jmbi.2001.4642 ◽

2001 ◽

Vol 308 (5) ◽

pp. 907-917 ◽

Cited By ~ 60

Author(s):

Nikolay Korolev ◽

Alexander P Lyubartsev ◽

Lars Nordenskiöld ◽

Aatto Laaksonen

Keyword(s):

Molecular Dynamics ◽

Monte Carlo ◽

Molecular Dynamics Simulation ◽

Simulation Study ◽

Dynamics Simulation ◽

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 ◽

Dynamics Simulations ◽

Adsorption and sequential thermal release of F 2 , Cl 2 , and Br 2 molecules by a porous organic cage material (CC3‐R): Molecular dynamics and grand‐canonical Monte Carlo simulations

Journal of Computational Chemistry ◽

10.1002/jcc.26142 ◽

2019 ◽

Vol 41 (9) ◽

pp. 949-957 ◽

Cited By ~ 1

Author(s):

Zahra Ghalami ◽

Vanik Ghoulipour ◽

Ali Reza Khanchi

Keyword(s):

Molecular Dynamics ◽

Monte Carlo ◽

Monte Carlo Simulations ◽

Thermal Release ◽

Mass transfer through PDMS/zeolite 4A MMMs for hydrogen separation: Molecular dynamics and grand canonical Monte Carlo simulations

International Communications in Heat and Mass Transfer ◽

10.1016/j.icheatmasstransfer.2019.05.005 ◽

2019 ◽

Vol 108 ◽

pp. 104259 ◽

Cited By ~ 4

Author(s):

Hossein Riasat Harami ◽

Farid Amirkhani ◽

Sayyed Ahmad Khadem ◽

Mashallah Rezakazemi ◽

Morteza Asghari ◽

...

Keyword(s):

Molecular Dynamics ◽

Mass Transfer ◽

Monte Carlo ◽

Monte Carlo Simulations ◽

Hydrogen Separation ◽

Zeolite 4A ◽

Methane Aqueous Fluids in Montmorillonite Clay Interlayer under Near-Surface Geological Conditions: A Grand Canonical Monte Carlo and Molecular Dynamics Simulation Study

The Journal of Physical Chemistry B ◽

10.1021/jp507884w ◽

2014 ◽

Vol 118 (37) ◽

pp. 10956-10965 ◽

Cited By ~ 15

Author(s):

Qi Rao ◽

Yongsheng Leng

Keyword(s):

Molecular Dynamics ◽

Monte Carlo ◽

Molecular Dynamics Simulation ◽

Simulation Study ◽

Dynamics Simulation ◽

Near Surface ◽

Geological Conditions ◽

Grand Canonical ◽

Clay Interlayer

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 ◽

Structural Properties ◽

Hydrogen Molecules ◽

Adsorption Of Hydrogen ◽

Dynamics Simulations ◽

Publisher’s Note: “Computation of binding free energy with molecular dynamics and grand canonical Monte Carlo simulations” [J. Chem. Phys. 128, 115103 (2008)]

The Journal of Chemical Physics ◽

10.1063/1.2936211 ◽

2008 ◽

Vol 129 (13) ◽

pp. 139901

Author(s):

Yuqing Deng ◽

Benoît Roux

Keyword(s):

Molecular Dynamics ◽

Monte Carlo ◽

Free Energy ◽

Monte Carlo Simulations ◽

Binding Free Energy ◽

Chem Phys ◽

Sorption and permeation of gaseous molecules in amorphous and crystalline PPX C membranes: molecular dynamics and grand canonical Monte Carlo simulation studies

Chinese Physics B ◽

10.1088/1674-1056/21/7/074208 ◽

2012 ◽

Vol 21 (7) ◽

pp. 074208 ◽

Cited By ~ 2

Author(s):

Liang Bian ◽

Yuan-Jie Shu ◽

Xin-Feng Wang

Keyword(s):

Molecular Dynamics ◽

Monte Carlo Simulation ◽

Monte Carlo ◽

Simulation Studies ◽