Change search
ReferencesLink to record
Permanent link

Direct link
AMBER-ii: New Combining Rules and Force Field for Perfluoroalkanes
Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
Number of Authors: 3
2015 (English)In: Journal of Physical Chemistry B, ISSN 1520-6106, E-ISSN 1520-5207, Vol. 119, no 46, 14563-14573 p.Article in journal (Refereed) Published
Abstract [en]

A molecular mechanics force field of the AMBER/OPLS family for perfluoroalkanes, noble gases, and their Mixtures with alkanes has been proposed. We had to abandon the traditional Lorentz Berthelot combining rules for the Lennard-Jones potential to be able to uniformly describe these substance classes and their mixtures. Instead, the Waldman-Hagler rules developed for noble gases were used for all of these elements except hydrogen. Hydrogen is considered to be a particular substance to which the usual Lorentz Berthelot rules are applied. The proposed rules have little effect on the organic chemistry of H, C, N, and O elements but make it compliant with the chemistry of heavy elements. Because of assigning a relatively high partial charge of -0.37e to fluorine atoms, the new force field reproduces the mutual insolubility of higher liquid alkanes and perfluoroalkanes.

Place, publisher, year, edition, pages
2015. Vol. 119, no 46, 14563-14573 p.
National Category
Chemical Sciences
URN: urn:nbn:se:su:diva-124746DOI: 10.1021/acs.jpcb.5b07233ISI: 000365463200001PubMedID: 26498002OAI: diva2:892208
Available from: 2016-01-08 Created: 2016-01-04 Last updated: 2016-01-08Bibliographically approved

Open Access in DiVA

No full text

Other links

Publisher's full textPubMed

Search in DiVA

By author/editor
Lyubartsev, Alexander
By organisation
Department of Materials and Environmental Chemistry (MMK)
In the same journal
Journal of Physical Chemistry B
Chemical Sciences

Search outside of DiVA

GoogleGoogle Scholar
The number of downloads is the sum of all downloads of full texts. It may include eg previous versions that are now no longer available

Altmetric score

Total: 9 hits
ReferencesLink to record
Permanent link

Direct link