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Simulation of water clusters in vapour, alkanes and polyethylenes
University of Borås, School of Engineering.
University of Borås, School of Engineering.
University of Borås, School of Engineering.
University of Borås, School of Engineering.
2009 (Swedish)In: Molecular Simulation, ISSN 0892-7022, E-ISSN 1029-0435, Vol. 35, no 10/11, p. 888-896Article in journal (Refereed) Published
Abstract [en]

The Gibbs Ensemble Monte Carlo (GEMC) technique has been used to study the clustering of water in vapour, alkanes and polyethylene, where the water clusters are in equilibrium with liquid phase water. The effect of an external electric field and ionic impurities on the clustering of water in the hydrocarbons (alkanes and polyethylene) has also been studied. The simulations of water clustering in polyethylene were made more efficient by using a connectivity altering osmotic Gibbs ensemble method. It was found that trends in the size distribution of water clusters in the hydrocarbons are similar to those found in the pure vapour, but that fewer and smaller clusters are formed as the length of the hydrocarbon chain increased. Also, large external electric fields decrease the solubility of water in hydrocarbons, whereas the presence of ionic species dramatically increases the solubility.

Place, publisher, year, edition, pages
Taylor & Francis Ltd. , 2009. Vol. 35, no 10/11, p. 888-896
Keywords [sv]
Energi och material
National Category
Engineering and Technology
Identifiers
URN: urn:nbn:se:hb:diva-3097DOI: 10.1080/08927020902787804Local ID: 2320/8067OAI: oai:DiVA.org:hb-3097DiVA, id: diva2:871193
Available from: 2015-11-13 Created: 2015-11-13 Last updated: 2017-11-24Bibliographically approved

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Bolton, KimJohansson, ErikJönsson, LennartAhlström, Peter

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