Adsorption of light gases in covalent organic frameworks: comparison of classical density functional theory and grand canonical Monte Carlo simulations

Microporous and Mesoporous Materials ◽

10.1016/j.micromeso.2021.111263 ◽

2021 ◽

pp. 111263

Author(s):

Christopher Kessler ◽

Johannes Eller ◽

Joachim Gross ◽

Niels Hansen

Keyword(s):

Density Functional Theory ◽

Monte Carlo ◽

Monte Carlo Simulations ◽

Density Functional ◽

Covalent Organic Frameworks ◽

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 ◽

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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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 ◽

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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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 ◽

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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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 ◽

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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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) ◽

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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Nonlocal Density Functional Theory and Grand Canonical Monte Carlo Molecular Simulations of Water Adsorption in Confined Media

The Journal of Physical Chemistry C ◽

10.1021/jp505239e ◽

2014 ◽

Vol 118 (43) ◽

pp. 24905-24914 ◽

Author(s):

Carine Malheiro ◽

Bruno Mendiboure ◽

José-Manuel Míguez ◽

Manuel M. Piñeiro ◽

Christelle Miqueu

Keyword(s):

Density Functional Theory ◽

Monte Carlo ◽

Density Functional ◽

Water Adsorption ◽

Molecular Simulations ◽

Grand Canonical Monte Carlo ◽

Functional Theory ◽

Confined Media ◽

Grand Canonical

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Analysis of SO2 Physisorption by Edge-Functionalized Nanoporous Carbons Using Grand Canonical Monte Carlo Methods and Density Functional Theory: Implications for SO2 Removal

ACS Omega ◽

10.1021/acsomega.1c05000 ◽

2021 ◽

Author(s):

Ruyi Zhao ◽

Guodong Liu ◽

Guohua Wei ◽

Jihui Gao ◽

Huilin Lu

Keyword(s):

Density Functional Theory ◽

Monte Carlo ◽

Monte Carlo Methods ◽

Density Functional ◽

Grand Canonical Monte Carlo ◽

Nanoporous Carbons ◽

Functional Theory ◽

So2 Removal ◽

Grand Canonical

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Structure and capacitance of an electric double layer of an asymmetric valency dimer electrolyte: A comparison of the density functional theory with Monte Carlo simulations

Journal of Molecular Liquids ◽

10.1016/j.molliq.2016.08.051 ◽

2017 ◽

Vol 228 ◽

pp. 236-242 ◽

Author(s):

Douglas Henderson ◽

Whasington Silvestre-Alcantara ◽

Monika Kaja ◽

Stanisław Lamperski ◽

Jianzhong Wu ◽

...

Keyword(s):

Density Functional Theory ◽

Monte Carlo ◽

Monte Carlo Simulations ◽

Double Layer ◽

Electric Double Layer ◽

Density Functional ◽

Functional Theory ◽

The Density Functional Theory

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Effect of multivalent counterions on the spherical electric double layers with asymmetric mixed electrolytes: A systematic study by Monte Carlo simulations and density functional theory

Journal of Molecular Liquids ◽

10.1016/j.molliq.2018.01.003 ◽

2018 ◽

Vol 270 ◽

pp. 151-156 ◽

Author(s):

Chandra N. Patra

Keyword(s):

Density Functional Theory ◽

Monte Carlo ◽

Monte Carlo Simulations ◽

Systematic Study ◽

Density Functional ◽

Double Layers ◽

Mixed Electrolytes ◽

Functional Theory ◽

Electric Double Layers

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