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  • 1.
    Bolton, Kim
    et al.
    University of Borås, School of Engineering.
    Johansson, Erik
    University of Borås, School of Engineering.
    Jönsson, Lennart
    University of Borås, School of Engineering.
    Ahlström, Peter
    University of Borås, School of Engineering.
    Simulation of water clusters in vapour, alkanes and polyethylenes2009In: Molecular Simulation, ISSN 0892-7022, E-ISSN 1029-0435, Vol. 35, no 10/11, p. 888-896Article in journal (Refereed)
    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.

  • 2. Moodley, S.
    et al.
    Johansson, E.
    Bolton, K.
    University of Borås, School of Engineering.
    Ramjugernath, D.
    Phase-dependent energy cross-parameters in a monatomic binary fluid system2012In: Molecular Simulation, ISSN 0892-7022, E-ISSN 1029-0435, Vol. 38, no 10, p. 838-849Article in journal (Refereed)
  • 3. Moodley, S.
    et al.
    Johansson, E.
    Bolton, Kim
    University of Borås, School of Engineering.
    Ramjugernath, D.
    Gibbs ensemble Monte Carlo simulations of binary vapour-liquid-liquid equilibrium: application to n-hexane/water and ethane/ethanol systems2010In: Molecular Simulation, ISSN 0892-7022, E-ISSN 1029-0435, Vol. 36, no 10, p. 758-762Article in journal (Refereed)
    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.

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