Atomistic simulation of CO 2 solubility in poly(ethylene oxide) oligomers

Handle URI:
http://hdl.handle.net/10754/597632
Title:
Atomistic simulation of CO 2 solubility in poly(ethylene oxide) oligomers
Authors:
Hong, Bingbing; Panagiotopoulos, Athanassios Z.
Abstract:
We have performed atomistic molecular dynamics simulations coupled with thermodynamic integration to obtain the excess chemical potential and pressure-composition phase diagrams for CO2 in poly(ethylene oxide) oligomers. Poly(ethylene oxide) dimethyl ether, CH3O(CH 2CH2O)nCH3 (PEO for short) is a widely applied physical solvent that forms the major organic constituent of a class of novel nanoparticle-based absorbents. Good predictions were obtained for pressure-composition-density relations for CO2 + PEO oligomers (2 ≤ n ≤ 12), using the Potoff force field for PEO [J. Chem. Phys. 136, 044514 (2012)] together with the TraPPE model for CO2 [AIChE J. 47, 1676 (2001)]. Water effects on Henrys constant of CO2 in PEO have also been investigated. Addition of modest amounts of water in PEO produces a relatively small increase in Henrys constant. Dependence of the calculated Henrys constant on the weight percentage of water falls on a temperature-dependent master curve, irrespective of PEO chain length. © 2013 Taylor & Francis.
Citation:
Hong B, Panagiotopoulos AZ (2013) Atomistic simulation of CO 2 solubility in poly(ethylene oxide) oligomers . Molecular Physics 112: 1540–1547. Available: http://dx.doi.org/10.1080/00268976.2013.842660.
Publisher:
Informa UK Limited
Journal:
Molecular Physics
KAUST Grant Number:
KUS-C1-018-02
Issue Date:
2-Oct-2013
DOI:
10.1080/00268976.2013.842660
Type:
Article
ISSN:
0026-8976; 1362-3028
Sponsors:
This publication is based on work supported by Award No. KUS-C1-018-02, made by King Abdullah University of Science and Technology (KAUST).
Appears in Collections:
Publications Acknowledging KAUST Support

Full metadata record

DC FieldValue Language
dc.contributor.authorHong, Bingbingen
dc.contributor.authorPanagiotopoulos, Athanassios Z.en
dc.date.accessioned2016-02-25T12:43:24Zen
dc.date.available2016-02-25T12:43:24Zen
dc.date.issued2013-10-02en
dc.identifier.citationHong B, Panagiotopoulos AZ (2013) Atomistic simulation of CO 2 solubility in poly(ethylene oxide) oligomers . Molecular Physics 112: 1540–1547. Available: http://dx.doi.org/10.1080/00268976.2013.842660.en
dc.identifier.issn0026-8976en
dc.identifier.issn1362-3028en
dc.identifier.doi10.1080/00268976.2013.842660en
dc.identifier.urihttp://hdl.handle.net/10754/597632en
dc.description.abstractWe have performed atomistic molecular dynamics simulations coupled with thermodynamic integration to obtain the excess chemical potential and pressure-composition phase diagrams for CO2 in poly(ethylene oxide) oligomers. Poly(ethylene oxide) dimethyl ether, CH3O(CH 2CH2O)nCH3 (PEO for short) is a widely applied physical solvent that forms the major organic constituent of a class of novel nanoparticle-based absorbents. Good predictions were obtained for pressure-composition-density relations for CO2 + PEO oligomers (2 ≤ n ≤ 12), using the Potoff force field for PEO [J. Chem. Phys. 136, 044514 (2012)] together with the TraPPE model for CO2 [AIChE J. 47, 1676 (2001)]. Water effects on Henrys constant of CO2 in PEO have also been investigated. Addition of modest amounts of water in PEO produces a relatively small increase in Henrys constant. Dependence of the calculated Henrys constant on the weight percentage of water falls on a temperature-dependent master curve, irrespective of PEO chain length. © 2013 Taylor & Francis.en
dc.description.sponsorshipThis publication is based on work supported by Award No. KUS-C1-018-02, made by King Abdullah University of Science and Technology (KAUST).en
dc.publisherInforma UK Limiteden
dc.subjectcarbon dioxideen
dc.subjectHenry's constanten
dc.subjectmolecular dynamicsen
dc.subjectsolubilityen
dc.subjectthermodynamic integrationen
dc.subjectwater effectsen
dc.titleAtomistic simulation of CO 2 solubility in poly(ethylene oxide) oligomersen
dc.typeArticleen
dc.identifier.journalMolecular Physicsen
dc.contributor.institutionPrinceton University, Princeton, United Statesen
kaust.grant.numberKUS-C1-018-02en
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