Change search
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • harvard1
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf
Multiscale modeling of the trihexyltetradecylphosphonium chloride ionic liquid
KTH, School of Industrial Engineering and Management (ITM), Machine Design (Dept.), Machine Design (Div.). KTH, School of Chemical Science and Engineering (CHE), Chemistry, Applied Physical Chemistry.
2015 (English)In: Physical Chemistry, Chemical Physics - PCCP, ISSN 1463-9076, E-ISSN 1463-9084, Vol. 17, no 34, 22125-22135 p.Article in journal (Refereed) Published
Abstract [en]

A multiscale modeling protocol was sketched for the trihexyltetradecylphosphonium chloride ([P-6,P-6,P-6,P-14]Cl) ionic liquid (IL). The optimized molecular geometries of an isolated [P-6,P-6,P-6,P-14] cation and a tightly bound [P-6,P-6,P-6,P-14]Cl ion pair structure were obtained from quantum chemistry ab initio calculations. A cost-effective united-atom model was proposed for the [P-6,P-6,P-6,P-14] cation based on the corresponding atomistic model. Atomistic and coarse-grained molecular dynamics simulations were performed over a wide temperature range to validate the proposed united-atom [P-6,P-6,P-6,P-14] model against the available experimental data. Through a systemic analysis of volumetric quantities, microscopic structures, and transport properties of the bulk [P-6,P-6,P-6,P-14]Cl IL under varied thermodynamic conditions, it was identified that the proposed united-atom [P-6,P-6,P-6,P-14] cationic model could essentially capture the local intermolecular structures and the nonlocal experimental thermodynamics, including liquid density, volume expansivity and isothermal compressibility, and transport properties, such as zero-shear viscosity, of the bulk [P-6,P-6,P-6,P-14]Cl IL within a wide temperature range.

Place, publisher, year, edition, pages
2015. Vol. 17, no 34, 22125-22135 p.
Keyword [en]
MOLECULAR-DYNAMICS SIMULATION; ATOM FORCE-FIELD; PHYSICOCHEMICAL PROPERTIES; 1-ALKYL-3-METHYLIMIDAZOLIUM CHLORIDE; ELECTROCHEMICAL PROPERTIES; THERMODYNAMIC PROPERTIES; TRANSFERABLE POTENTIALS; ATOMISTIC INSIGHT; CHEMICAL-INDUSTRY; PHASE-EQUILIBRIA
National Category
Physical Chemistry
Identifiers
URN: urn:nbn:se:kth:diva-173455DOI: 10.1039/c5cp02586aISI: 000359971300041PubMedID: 26256677Scopus ID: 2-s2.0-84939833018OAI: oai:DiVA.org:kth-173455DiVA: diva2:854950
Note

QC 20150918

Available from: 2015-09-18 Created: 2015-09-11 Last updated: 2017-12-04Bibliographically approved

Open Access in DiVA

No full text

Other links

Publisher's full textPubMedScopus

Search in DiVA

By author/editor
Wang, Yong-Lei
By organisation
Machine Design (Div.)Applied Physical Chemistry
In the same journal
Physical Chemistry, Chemical Physics - PCCP
Physical Chemistry

Search outside of DiVA

GoogleGoogle Scholar

doi
pubmed
urn-nbn

Altmetric score

doi
pubmed
urn-nbn
Total: 25 hits
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • harvard1
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf