Molecular dynamics simulation of a binary mixture near the lower critical point
2016 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 145, no 1, 014501Article in journal (Refereed) PublishedText
2,6-lutidine molecules mix with water at high and low temperatures but in a wide intermediate temperature range a 2,6-lutidine/water mixture exhibits a miscibility gap. We constructed and validated an atomistic model for 2,6-lutidine and performed molecular dynamics simulations of 2,6-lutidine/water mixture at different temperatures. We determined the part of demixing curve with the lower critical point. The lower critical point extracted from our data is located close to the experimental one. The estimates for critical exponents obtained from our simulations are in a good agreement with the values corresponding to the 3D Ising universality class.
Place, publisher, year, edition, pages
2016. Vol. 145, no 1, 014501
IdentifiersURN: urn:nbn:se:kth:diva-190491DOI: 10.1063/1.4954768ISI: 000379584700021PubMedID: 27394111ScopusID: 2-s2.0-84979059387OAI: oai:DiVA.org:kth-190491DiVA: diva2:954061
QC 201608192016-08-192016-08-122016-08-19Bibliographically approved