Structure of Inhomogeneous Attractive and Repulsive Hard-Core Yukawa Fluid:  Grand Canonical Monte Carlo Simulation and Density Functional Theory Study

Feng-Qi You; Yang-Xin Yu; Guang-Hua Gao

doi:10.1021/jp045112h

Structure of Inhomogeneous Attractive and Repulsive Hard-Core Yukawa Fluid: Grand Canonical Monte Carlo Simulation and Density Functional Theory Study

The Journal of Physical Chemistry B ◽

10.1021/jp045112h ◽

2005 ◽

Vol 109 (8) ◽

pp. 3512-3518 ◽

Cited By ~ 33

Author(s):

Feng-Qi You ◽

Yang-Xin Yu ◽

Guang-Hua Gao

Keyword(s):

Density Functional Theory ◽

Monte Carlo Simulation ◽

Monte Carlo ◽

Density Functional ◽

Hard Core ◽

Density Functional Theory Study ◽

Grand Canonical Monte Carlo ◽

Functional Theory ◽

Yukawa Fluid ◽

Grand Canonical

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Influence of unlike dispersive interactions on methane adsorption in graphite: a grand canonical Monte Carlo simulation and classical density functional theory study

The European Physical Journal B ◽

10.1140/epjb/e2015-60668-1 ◽

2015 ◽

Vol 88 (11) ◽

Cited By ~ 6

Author(s):

Matthew Lasich ◽

Deresh Ramjugernath

Keyword(s):

Density Functional Theory ◽

Monte Carlo Simulation ◽

Monte Carlo ◽

Density Functional ◽

Methane Adsorption ◽

Density Functional Theory Study ◽

Grand Canonical Monte Carlo ◽

Functional Theory ◽

Grand Canonical

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Structure and Adsorption of A Hard-Core Multi-Yukawa Fluid Confined in A Slitlike Pore: Grand Canonical Monte Carlo Simulation and Density Functional Study

The Journal of Physical Chemistry B ◽

10.1021/jp055299s ◽

2006 ◽

Vol 110 (1) ◽

pp. 334-341 ◽

Cited By ~ 40

Author(s):

Yang-Xin Yu ◽

Feng-Qi You ◽

Yiping Tang ◽

Guang-Hua Gao ◽

Yi-Gui Li

Keyword(s):

Monte Carlo Simulation ◽

Monte Carlo ◽

Density Functional ◽

Hard Core ◽

Functional Study ◽

Grand Canonical Monte Carlo ◽

Density Functional Study ◽

Yukawa Fluid ◽

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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Competitive Adsorption of Methanol–Acetone on Surface Functionalization (−COOH, −OH, −NH2, and −SO3H): Grand Canonical Monte Carlo and Density Functional Theory Simulations

ACS Applied Materials & Interfaces ◽

10.1021/acsami.9b10804 ◽

2019 ◽

Vol 11 (37) ◽

pp. 34241-34250 ◽

Cited By ~ 7

Author(s):

Yang Guo ◽

Zheng Zeng ◽

Liqing Li ◽

Changqing Su ◽

Ruofei Chen ◽

...

Keyword(s):

Density Functional Theory ◽

Monte Carlo ◽

Surface Functionalization ◽

Density Functional ◽

Competitive Adsorption ◽

Grand Canonical Monte Carlo ◽

Functional Theory ◽

Grand Canonical

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Density Functional Theory and Grand Canonical Monte Carlo Simulations of the Hydrogen Storage Properties of Partially Truncated and Open Cage C 60 Fullerenes

Chinese Physics Letters ◽

10.1088/0256-307x/28/11/113102 ◽

2011 ◽

Vol 28 (11) ◽

pp. 113102 ◽

Cited By ~ 1

Author(s):

Xiao-Dong Li ◽

Yong-Jian Tang ◽

Xin-Lu Cheng ◽

Hong Zhang

Keyword(s):

Density Functional Theory ◽

Monte Carlo ◽

Hydrogen Storage ◽

Monte Carlo Simulations ◽

Density Functional ◽

Grand Canonical Monte Carlo ◽

Functional Theory ◽

Hydrogen Storage Properties ◽

Grand Canonical ◽

Storage Properties

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A density functional theory and grand canonical Monte Carlo simulations study the hydrogen storage on the Li-decorated net-τ

International Journal of Hydrogen Energy ◽

10.1016/j.ijhydene.2021.04.027 ◽

2021 ◽

Author(s):

Mingmin Shi ◽

Qiang Wu ◽

Xin Huang ◽

Zhaoshun Meng ◽

Yunhui Wang ◽

...

Keyword(s):

Density Functional Theory ◽

Monte Carlo ◽

Hydrogen Storage ◽

Monte Carlo Simulations ◽

Density Functional ◽

Grand Canonical Monte Carlo ◽

Functional Theory ◽

Grand Canonical

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Spin and Orbital Magnetisms of NiFe Compound: Density Functional Theory Study and Monte Carlo Simulation

Chinese Physics Letters ◽

10.1088/0256-307x/35/3/036401 ◽

2018 ◽

Vol 35 (3) ◽

pp. 036401 ◽

Cited By ~ 2

Author(s):

R. Masrour ◽

A. Jabar ◽

E. K. Hlil ◽

M. Hamedoun ◽

A. Benyoussef ◽

...

Keyword(s):

Density Functional Theory ◽

Monte Carlo Simulation ◽

Monte Carlo ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory

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Effect of ionic size on the structure of spherical double layers: a Monte Carlo simulation and density functional theory study

Molecular Physics ◽

10.1080/00268976.2010.544265 ◽

2011 ◽

Vol 109 (5) ◽

pp. 639-644 ◽

Cited By ~ 10

Author(s):

Brindaban Modak ◽

Chandra N. Patra ◽

Swapan K. Ghosh ◽

J. Vijayasundar

Keyword(s):

Density Functional Theory ◽

Monte Carlo Simulation ◽

Monte Carlo ◽

Density Functional ◽

Double Layers ◽

Density Functional Theory Study ◽

Functional Theory ◽

Ionic Size

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The effect of topology in Lewis pair functionalized metal organic frameworks on CO2 adsorption and hydrogenation

Catalysis Science & Technology ◽

10.1039/c8cy01018h ◽

2018 ◽

Vol 8 (18) ◽

pp. 4609-4617 ◽

Cited By ~ 7

Author(s):

Jingyun Ye ◽

Lin Li ◽

J. Karl Johnson

Keyword(s):

Density Functional Theory ◽

Monte Carlo ◽

Flue Gas ◽

Density Functional ◽

Co2 Adsorption ◽

Metal Organic Frameworks ◽

Grand Canonical Monte Carlo ◽

Functional Theory ◽

Metal Organic ◽

Grand Canonical

We have used density functional theory and classical grand canonical Monte Carlo simulations to identify two functionalized metal organic frameworks (MOFs) that have the potential to be used for both CO2 capture from flue gas and catalytic conversion of CO2 to valuable chemicals.

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