Change search
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • harvard-cite-them-right
  • apa
  • 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
Gibbs ensemble Monte Carlo simulations of binary vapour-liquid-liquid equilibrium: application to n-hexane/water and ethane/ethanol systems
University of Borås, School of Engineering.
2010 (English)In: Molecular Simulation, ISSN 0892-7022, E-ISSN 1029-0435, Vol. 36, no 10, p. 758-762Article in journal (Refereed) Published
Abstract [en]

Gibbs ensemble Monte Carlo (GEMC) simulations in the isochoric-isothermal (NVT) ensemble were used to simulate vapour-liquid-liquid equilibrium (VLLE) for binary n-hexane-water and ethane-ethanol mixtures. The GEMC simulation of binary VLLE data proved to be extremely difficult and that is probably the reason why the open literature is so sparse with simulations for these types of systems. The results presented in this paper are to our knowledge the first successful binary three-phase GEMC simulations of non-idealised fluid systems. This paper also shows that the isobaric-isothermal (NPT) ensemble is unsuitable for the simulation of phase equilibria of binary three-phase systems.

Place, publisher, year, edition, pages
Taylor & Francis Ltd. , 2010. Vol. 36, no 10, p. 758-762
Keywords [sv]
datormodellering, Energi och material
National Category
Materials Chemistry
Identifiers
URN: urn:nbn:se:hb:diva-2966DOI: 10.1080/08927021003752820Local ID: 2320/7313OAI: oai:DiVA.org:hb-2966DiVA, id: diva2:871060
Available from: 2015-11-13 Created: 2015-11-13 Last updated: 2017-12-15Bibliographically approved

Open Access in DiVA

No full text in DiVA

Other links

Publisher's full text

Authority records

Bolton, Kim

Search in DiVA

By author/editor
Bolton, Kim
By organisation
School of Engineering
In the same journal
Molecular Simulation
Materials Chemistry

Search outside of DiVA

GoogleGoogle Scholar

doi
urn-nbn

Altmetric score

doi
urn-nbn
Total: 100 hits
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • harvard-cite-them-right
  • apa
  • 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