Abstract
A Monte Carlo simulation study of water and hydrocarbons aiming at understanding the degradation of polyethylene cable insulation is presented. The equilibrium distributions and clustering of water in vapour and in hydrocarbons was investigated using Gibbs ensemble Monte-Carlo simulations. Different combinations of water and hydrocarbon models are investigated in order to reproduce experimental densities of water and hydrocarbons in both the water phase and the hydrocarbon phase.
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References
Dissado, L.A., Fothergill, J.C.: Electrical degradation and breakdowm in polymers. Peter Peregrinus Ltd, London (1992)
Johansson, E., Bolton, K., Ahlström, P.: Simulations of Vapor Water Clusters at vapor-liquid equilibrium. Journal of Chemical Physics 123, 24504 (2005)
Berendsen, H.J.C., Grigera, J.R., Straatsma, T.P.: The Missing Term in Effective Pair Potentials. J. Phys. Chem. 91, 6269–6271 (1987)
Martin, M.G., Siepmann, J.I.: Transferable potentials for phase equilibria. 1. United-atom description of n-alkanes. J. Phys. Chem. B 102, 2569–2577 (1998)
Berendsen, H.J.C., Postma, J.P.M., van Gunsteren, W.F., Hermans, J.: Pullman, B. Intermolecular Forces, Reidel, Dordrecht, p. 331 (1981)
Karayannis, N.C., Giannousaki, A.E., Mavrantzas, V.G., Theodorou, D.N.: Atomistic Monte Carlo simulation of strictly monodisperse long polyethylene melts through a generalized chain bridging algoritm. Journal of Chemical Physics 117, 5465–5479 (2002)
Panagiotopoulos, A.Z.: Direct Determination of Phase Coexistence Properties of Fluids by Monte-Carlo Simulation in a new ensemble. Molec. Phys. 61, 813–826 (1987)
Siepmann, J.I., Frenkel, D.: Configurational Bias Monte-Carlo - A New Sampling Scheme for Flexible Chains. Mol. Phys. 75, 59–70 (1992)
Errington, J., Panagiotopoulos, A.Z.: Gibbs Ensemble Monte Carlo Program fetched (October 2005), available at http://kea.princeton.edu/jerring/gibbs/index.html
Jorgensen, W.L., Chandrasekhar, J., Madura, J.D., Impey, R.W., Klein, M.L.: Comparison of simple potential functions for simulating liquid water. J. Chem. Phys. 79, 926–935 (1983)
Toxvaerd, S.: Molecular-Dynamics Calculation of the Equation of State of Alkanes. J. Chem. Phys. 93, 4290–4295 (1990)
Lorentz, H.A.: Ann. Phys. 12, 127 (1881), Berthelot, D.C.R.: Hebd. Seances Acad. Sci. 126, 1703 (1898)
Tsonopolous, C.: Thermodynamic analysis of the mutual solubilities of normal alkanes and water. Fluid Phase Equilibria 156, 11–34 (1999)
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Johansson, E., Ahlström, P. (2007). Atomistic Simulation Studies of Polymers and Water. In: Kågström, B., Elmroth, E., Dongarra, J., Waśniewski, J. (eds) Applied Parallel Computing. State of the Art in Scientific Computing. PARA 2006. Lecture Notes in Computer Science, vol 4699. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-540-75755-9_7
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DOI: https://doi.org/10.1007/978-3-540-75755-9_7
Publisher Name: Springer, Berlin, Heidelberg
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