An Efficient Algorithm for Molecular Density Functional Theory in Cylindrical Geometry: Application to Interfacial Statistical Associating Fluid Theory (iSAFT)

Shun Xi; Jinlu Liu; Arjun Valiya Parambathu; Yuchong Zhang; Walter G. Chapman

doi:10.1021/acs.iecr.9b06895

An Efficient Algorithm for Molecular Density Functional Theory in Cylindrical Geometry: Application to Interfacial Statistical Associating Fluid Theory (iSAFT)

Industrial & Engineering Chemistry Research ◽

10.1021/acs.iecr.9b06895 ◽

2020 ◽

Vol 59 (14) ◽

pp. 6716-6728

Author(s):

Shun Xi ◽

Jinlu Liu ◽

Arjun Valiya Parambathu ◽

Yuchong Zhang ◽

Walter G. Chapman

Keyword(s):

Density Functional Theory ◽

Efficient Algorithm ◽

Density Functional ◽

Cylindrical Geometry ◽

Functional Theory ◽

Statistical Associating Fluid Theory ◽

Molecular Density ◽

Fluid Theory

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An accurate density functional theory for the vapor-liquid interface of associating chain molecules based on the statistical associating fluid theory for potentials of variable range

The Journal of Chemical Physics ◽

10.1063/1.1807833 ◽

2004 ◽

Vol 121 (24) ◽

pp. 12740 ◽

Cited By ~ 90

Author(s):

Guy J. Gloor ◽

George Jackson ◽

Felipe J. Blas ◽

Elvira Martı́n del Rı́o ◽

Enrique de Miguel

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Liquid Interface ◽

Functional Theory ◽

Statistical Associating Fluid Theory ◽

Chain Molecules ◽

Variable Range ◽

Fluid Theory ◽

Vapor Liquid

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Classical density functional theory for the prediction of the surface tension and interfacial properties of fluids mixtures of chain molecules based on the statistical associating fluid theory for potentials of variable range

The Journal of Chemical Physics ◽

10.1063/1.3449143 ◽

2010 ◽

Vol 133 (2) ◽

pp. 024704 ◽

Cited By ~ 62

Author(s):

Fèlix Llovell ◽

Amparo Galindo ◽

Felipe J. Blas ◽

George Jackson

Keyword(s):

Density Functional Theory ◽

Surface Tension ◽

Density Functional ◽

Interfacial Properties ◽

Functional Theory ◽

Statistical Associating Fluid Theory ◽

Chain Molecules ◽

Variable Range ◽

Fluid Theory

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Density Functional Theory for Liquid–Liquid Interfaces of Mixtures Using the Perturbed-Chain Polar Statistical Associating Fluid Theory Equation of State

Industrial & Engineering Chemistry Research ◽

10.1021/acs.iecr.5b00445 ◽

2015 ◽

Vol 54 (16) ◽

pp. 4633-4642 ◽

Cited By ~ 21

Author(s):

Christoph Klink ◽

Barbora Planková ◽

Joachim Gross

Keyword(s):

Density Functional Theory ◽

Equation Of State ◽

Density Functional ◽

Liquid Interfaces ◽

Functional Theory ◽

Statistical Associating Fluid Theory ◽

Fluid Theory ◽

Theory Equation

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Prediction of Adsorption Isotherms and Selectivities: Comparison between Classical Density Functional Theory Based on the Perturbed-Chain Statistical Associating Fluid Theory Equation of State and Ideal Adsorbed Solution Theory

Langmuir ◽

10.1021/acs.langmuir.9b02378 ◽

2019 ◽

Vol 35 (36) ◽

pp. 11690-11701 ◽

Cited By ~ 9

Author(s):

Elmar Sauer ◽

Joachim Gross

Keyword(s):

Density Functional Theory ◽

Equation Of State ◽

Density Functional ◽

Solution Theory ◽

Functional Theory ◽

Statistical Associating Fluid Theory ◽

Ideal Adsorbed Solution Theory ◽

Fluid Theory ◽

Theory Equation ◽

Adsorbed Solution

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Modified interfacial statistical associating fluid theory: A perturbation density functional theory for inhomogeneous complex fluids

The Journal of Chemical Physics ◽

10.1063/1.2806932 ◽

2007 ◽

Vol 127 (24) ◽

pp. 244904 ◽

Cited By ~ 96

Author(s):

Shekhar Jain ◽

Aleksandra Dominik ◽

Walter G. Chapman

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Complex Fluids ◽

Functional Theory ◽

Statistical Associating Fluid Theory ◽

Fluid Theory

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Classical Density Functional Theory for Liquid–Fluid Interfaces and Confined Systems: A Functional for the Perturbed-Chain Polar Statistical Associating Fluid Theory Equation of State

Industrial & Engineering Chemistry Research ◽

10.1021/acs.iecr.6b04551 ◽

2017 ◽

Vol 56 (14) ◽

pp. 4119-4135 ◽

Cited By ~ 34

Author(s):

Elmar Sauer ◽

Joachim Gross

Keyword(s):

Density Functional Theory ◽

Equation Of State ◽

Density Functional ◽

Fluid Interfaces ◽

Confined Systems ◽

Functional Theory ◽

Statistical Associating Fluid Theory ◽

Fluid Theory ◽

Theory Equation

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A classical density functional theory for vapor-liquid interfaces consistent with the heterosegmented group-contribution perturbed-chain polar statistical associating fluid theory

Fluid Phase Equilibria ◽

10.1016/j.fluid.2018.05.016 ◽

2018 ◽

Vol 472 ◽

pp. 117-127 ◽

Cited By ~ 3

Author(s):

Jonas Mairhofer ◽

Bo Xiao ◽

Joachim Gross

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Group Contribution ◽

Liquid Interfaces ◽

Functional Theory ◽

Statistical Associating Fluid Theory ◽

Fluid Theory ◽

Vapor Liquid

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A Density Functional Theory for Vapor–Liquid Interfaces of Mixtures Using the Perturbed-Chain Polar Statistical Associating Fluid Theory Equation of State

Industrial & Engineering Chemistry Research ◽

10.1021/ie4029895 ◽

2014 ◽

Vol 53 (14) ◽

pp. 6169-6178 ◽

Cited By ~ 32

Author(s):

Christoph Klink ◽

Joachim Gross

Keyword(s):

Density Functional Theory ◽

Equation Of State ◽

Density Functional ◽

Liquid Interfaces ◽

Functional Theory ◽

Statistical Associating Fluid Theory ◽

Fluid Theory ◽

Theory Equation ◽

Vapor Liquid

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Developing Electrolyte Perturbed-Chain Statistical Associating Fluid Theory Density Functional Theory for CO2 Separation by Confined Ionic Liquids

The Journal of Physical Chemistry C ◽

10.1021/acs.jpcc.8b04120 ◽

2018 ◽

Vol 122 (27) ◽

pp. 15464-15473 ◽

Cited By ~ 2

Author(s):

Gulou Shen ◽

Aatto Laaksonen ◽

Xiaohua Lu ◽

Xiaoyan Ji

Keyword(s):

Density Functional Theory ◽

Ionic Liquids ◽

Density Functional ◽

Co2 Separation ◽

Functional Theory ◽

Statistical Associating Fluid Theory ◽

Fluid Theory

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Accurate prediction of hydration free energies and solvation structures using molecular density functional theory with a simple bridge functional

The Journal of Chemical Physics ◽

10.1063/5.0057506 ◽

2021 ◽

Vol 155 (2) ◽

pp. 024117

Author(s):

Daniel Borgis ◽

Sohvi Luukkonen ◽

Luc Belloni ◽

Guillaume Jeanmairet

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Accurate Prediction ◽

Free Energies ◽

Functional Theory ◽

Molecular Density ◽

Bridge Functional

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