Thermodynamic model of extraction equilibrium in cylindrical nanopores validated with molecular dynamics simulation

Hideki Kanda; Motonobu Goto

doi:10.1016/j.ces.2021.117115

Thermodynamic model of extraction equilibrium in cylindrical nanopores validated with molecular dynamics simulation

Hideki Kanda, Wahyudiono, Motonobu Goto

Research output: Contribution to journal › Article › peer-review

1 Citation (Scopus)

Abstract

Capillary phase separation (CPS) of two partially mixed Lennard-Jones (LJ) liquids in cylindrical nanopores was investigated by molecular dynamics (MD) simulations. The purpose of MD is not to reproduce reality, but to represent an ideal system that incorporates the effect of nanopores to compare it with a proposed thermodynamic equation. CPS is observed in the extraction equilibrium state, where extraction can no longer occur, and the solutes that are strongly bound to the nanopores cannot be extracted even if the solute concentration in the solvent is lower than the saturation solubility. At higher solute concentrations, the pores are filled with the solute. At lower solute concentrations, the solute was only adsorbed onto the pore wall surfaces. The CPS concentrations in various pore diameters obtained by MD were successfully predicted by the thermodynamic equation that considers interfacial tension between solvent and solute and potential from pore wall, without any adjustable parameters.

Original language	English
Article number	117115
Journal	Chemical Engineering Science
Volume	248
DOIs	https://doi.org/10.1016/j.ces.2021.117115
Publication status	Published - 2022 Feb 2
Externally published	Yes

Keywords

Adsorption
Extraction
Molecular dynamics simulation
Nanopores
Phase equilibrium
Thermodynamic model

ASJC Scopus subject areas

Chemistry(all)
Chemical Engineering(all)
Industrial and Manufacturing Engineering

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10.1016/j.ces.2021.117115

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title = "Thermodynamic model of extraction equilibrium in cylindrical nanopores validated with molecular dynamics simulation",

abstract = "Capillary phase separation (CPS) of two partially mixed Lennard-Jones (LJ) liquids in cylindrical nanopores was investigated by molecular dynamics (MD) simulations. The purpose of MD is not to reproduce reality, but to represent an ideal system that incorporates the effect of nanopores to compare it with a proposed thermodynamic equation. CPS is observed in the extraction equilibrium state, where extraction can no longer occur, and the solutes that are strongly bound to the nanopores cannot be extracted even if the solute concentration in the solvent is lower than the saturation solubility. At higher solute concentrations, the pores are filled with the solute. At lower solute concentrations, the solute was only adsorbed onto the pore wall surfaces. The CPS concentrations in various pore diameters obtained by MD were successfully predicted by the thermodynamic equation that considers interfacial tension between solvent and solute and potential from pore wall, without any adjustable parameters.",

keywords = "Adsorption, Extraction, Molecular dynamics simulation, Nanopores, Phase equilibrium, Thermodynamic model",

author = "Hideki Kanda and Wahyudiono and Motonobu Goto",

note = "Funding Information: A part of this work was supported by the Science and Technology Research Partnership for Sustainable Development Program of Japan Science and Technology Agency (grant number JPMJSA1505 to H.K.), JSPS KAKENHI (grant number 21760615 to H.K.), and Foundation of Public Interest of Tatematsu (to H.K.). Publisher Copyright: {\textcopyright} 2021 Elsevier Ltd",

year = "2022",

month = feb,

day = "2",

doi = "10.1016/j.ces.2021.117115",

language = "English",

volume = "248",

journal = "Chemical Engineering Science",

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T1 - Thermodynamic model of extraction equilibrium in cylindrical nanopores validated with molecular dynamics simulation

AU - Kanda, Hideki

AU - Wahyudiono,

AU - Goto, Motonobu

N1 - Funding Information: A part of this work was supported by the Science and Technology Research Partnership for Sustainable Development Program of Japan Science and Technology Agency (grant number JPMJSA1505 to H.K.), JSPS KAKENHI (grant number 21760615 to H.K.), and Foundation of Public Interest of Tatematsu (to H.K.). Publisher Copyright: © 2021 Elsevier Ltd

PY - 2022/2/2

Y1 - 2022/2/2

N2 - Capillary phase separation (CPS) of two partially mixed Lennard-Jones (LJ) liquids in cylindrical nanopores was investigated by molecular dynamics (MD) simulations. The purpose of MD is not to reproduce reality, but to represent an ideal system that incorporates the effect of nanopores to compare it with a proposed thermodynamic equation. CPS is observed in the extraction equilibrium state, where extraction can no longer occur, and the solutes that are strongly bound to the nanopores cannot be extracted even if the solute concentration in the solvent is lower than the saturation solubility. At higher solute concentrations, the pores are filled with the solute. At lower solute concentrations, the solute was only adsorbed onto the pore wall surfaces. The CPS concentrations in various pore diameters obtained by MD were successfully predicted by the thermodynamic equation that considers interfacial tension between solvent and solute and potential from pore wall, without any adjustable parameters.

AB - Capillary phase separation (CPS) of two partially mixed Lennard-Jones (LJ) liquids in cylindrical nanopores was investigated by molecular dynamics (MD) simulations. The purpose of MD is not to reproduce reality, but to represent an ideal system that incorporates the effect of nanopores to compare it with a proposed thermodynamic equation. CPS is observed in the extraction equilibrium state, where extraction can no longer occur, and the solutes that are strongly bound to the nanopores cannot be extracted even if the solute concentration in the solvent is lower than the saturation solubility. At higher solute concentrations, the pores are filled with the solute. At lower solute concentrations, the solute was only adsorbed onto the pore wall surfaces. The CPS concentrations in various pore diameters obtained by MD were successfully predicted by the thermodynamic equation that considers interfacial tension between solvent and solute and potential from pore wall, without any adjustable parameters.

KW - Adsorption

KW - Extraction

KW - Molecular dynamics simulation

KW - Nanopores

KW - Phase equilibrium

KW - Thermodynamic model

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DO - 10.1016/j.ces.2021.117115

M3 - Article

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SN - 0009-2509

VL - 248

JO - Chemical Engineering Science

JF - Chemical Engineering Science

M1 - 117115

ER -

Thermodynamic model of extraction equilibrium in cylindrical nanopores validated with molecular dynamics simulation

Abstract

Keywords

ASJC Scopus subject areas

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