Experiment, molecular simulation and density functional theory for investigation of fluid confined in MCM-41

Microporous and Mesoporous Materials ◽

10.1016/j.micromeso.2003.11.001 ◽

2004 ◽

Vol 67 (2-3) ◽

pp. 159-166 ◽

Author(s):

Dapeng Cao ◽

Zhigang Shen ◽

Jianfeng Chen ◽

Xianren Zhang

Keyword(s):

Density Functional Theory ◽

Molecular Simulation ◽

Density Functional ◽

Functional Theory ◽

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A Hybrid Cylindrical Model for Characterization of MCM-41 by Density Functional Theory.

10.1002/chin.200444002 ◽

2004 ◽

Vol 35 (44) ◽

Author(s):

Bei Liu ◽

Wenchuan Wang ◽

Xianren Zhang

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Functional Theory ◽

Cylindrical Model ◽

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Characterization of Porous Materials Using Density Functional Theory and Molecular Simulation

Studies in Surface Science and Catalysis - Characterisation of Porous Solids V ◽

10.1016/s0167-2991(00)80007-5 ◽

2000 ◽

pp. 41-50 ◽

Author(s):

Christian M. Lastoskie ◽

Keith E. Gubbins

Keyword(s):

Density Functional Theory ◽

Porous Materials ◽

Molecular Simulation ◽

Density Functional ◽

Functional Theory

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Density functional theory of adsorption and phase behavior of the Lennard–Jones fluids confined in MCM-41 with a finite thickness

Colloids and Surfaces A Physicochemical and Engineering Aspects ◽

10.1016/j.colsurfa.2004.07.029 ◽

2004 ◽

Vol 247 (1-3) ◽

pp. 91-98 ◽

Author(s):

Dapeng Cao ◽

Xianren Zhang ◽

Zhigang Shen ◽

Jianfeng Chen ◽

Jimmy Yun

Keyword(s):

Density Functional Theory ◽

Phase Behavior ◽

Density Functional ◽

Finite Thickness ◽

Functional Theory ◽

Lennard Jones ◽

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Investigation of the Adsorption Behavior of Organic Sulfur in Coal via Density Functional Theory (DFT) Calculation and Molecular Simulation

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.1c02299 ◽

2021 ◽

Author(s):

Yu Zhang ◽

Yifan Wu ◽

Jiankun Zhuo ◽

Qiang Yao

Keyword(s):

Density Functional Theory ◽

Molecular Simulation ◽

Density Functional ◽

Dft Calculation ◽

Adsorption Behavior ◽

Organic Sulfur ◽

Functional Theory ◽

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Chapter 15. Structure of porous adsorbents: Analysis using density functional theory and molecular simulation

Studies in Surface Science and Catalysis - Equilibria and Dynamics of Gas Adsorption on Heterogeneous Solid Surfaces ◽

10.1016/s0167-2991(97)80078-x ◽

1997 ◽

pp. 745-775 ◽

Author(s):

C.M. Lastoskie ◽

N. Quirke ◽

K.E. Gubbins

Keyword(s):

Density Functional Theory ◽

Molecular Simulation ◽

Density Functional ◽

Functional Theory ◽

Porous Adsorbents

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A hybrid cylindrical model for characterization of MCM-41 by density functional theory

Physical Chemistry Chemical Physics ◽

10.1039/b403094j ◽

2004 ◽

Vol 6 (15) ◽

pp. 3985 ◽

Author(s):

Bei Liu ◽

Wenchuan Wang ◽

Xianren Zhang

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Functional Theory ◽

Cylindrical Model ◽

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Density-functional theory-based molecular simulation study of liquid methanol

The Journal of Chemical Physics ◽

10.1063/1.1809595 ◽

2004 ◽

Vol 121 (20) ◽

pp. 10111-10119 ◽

Author(s):

Jan-Willem Handgraaf ◽

Evert Jan Meijer ◽

Marie-Pierre Gaigeot

Keyword(s):

Density Functional Theory ◽

Molecular Simulation ◽

Simulation Study ◽

Density Functional ◽

Functional Theory

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Comparison of nitrogen adsorption at 77 K on non-porous silica and pore wall of MCM-41 materials by means of density functional theory

Journal of Colloid and Interface Science ◽

10.1016/j.jcis.2005.11.038 ◽

2006 ◽

Vol 297 (2) ◽

pp. 480-488 ◽

Author(s):

E.A. Ustinov ◽

D.D. Do

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Porous Silica ◽

Pore Wall ◽

Nitrogen Adsorption ◽

Functional Theory ◽

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Hydrocarbon generation characteristics of solid bitumen and molecular simulation based on the density functional theory

Marine and Petroleum Geology ◽

10.1016/j.marpetgeo.2021.105369 ◽

2021 ◽

Vol 134 ◽

pp. 105369

Author(s):

Tian Liang ◽

Zhao-Wen Zhan ◽

Jennifer Mejia ◽

Yan-Rong Zou ◽

Ping'an Peng

Keyword(s):

Density Functional Theory ◽

Molecular Simulation ◽

Density Functional ◽

Hydrocarbon Generation ◽

Functional Theory ◽

Solid Bitumen ◽

The Density Functional Theory ◽

Simulation Based

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Adsorption in Purely Dispersive Systems from Molecular Simulation, Density Gradient Theory, and Density Functional Theory

Journal of Chemical & Engineering Data ◽

10.1021/acs.jced.9b00585 ◽

2019 ◽

Vol 65 (3) ◽

pp. 1222-1233

Author(s):

Jinlu Liu ◽

Michaela Heier ◽

Walter G. Chapman ◽

Kai Langenbach

Keyword(s):

Density Functional Theory ◽

Molecular Simulation ◽

Density Gradient ◽

Density Functional ◽

Gradient Theory ◽

Functional Theory ◽

Dispersive Systems ◽

Density Gradient Theory

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