Peter Ahlström

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The Gibbs-ensemble Monte Carlo methods based on the extended single point charge [H. J. C. Berendsen, J. R. Grigera, and T. P. Straatsma, J. Phys. Chem. 91, 6269 (1987)] potential-energy surface have been used to study the clustering of vapor phase water under vapor-liquid equilibrium conditions between 300 and 600 K. It is seen that the number of clusters,(More)
Gibbs ensemble Monte Carlo methods based on a force field that combines the simple point charge [Berendsen et al., in Intermolecular Forces, edited by Pullman (Reidel, Dordrecht, 1981), p. 331] and transferable potentials for phase equilibria [Martin and Siepmann, J. Phys. Chem. B 102, 2659 (1998)] models were used to study the equilibrium properties of(More)
Monte Carlo simulations of the solubility and structure of water in polyethylene in thermodynamic equilibrium with liquid water were performed in external fields ranging from 2 x 10(5) to 4 x 10(9) V/m. For a given equilibrium temperature and pressure, the water solubility decreases at higher fields. This occurs since it is energetically favorable for water(More)
The growing demand for energy is particularly important to engineers with respect to how the energy produced by heat and power plants can be used efficiently. Formerly, performance evaluation of thermal power plants was done through energy analysis. However, the energy method does not account for irreversibilities within the system. An effective method to(More)
The Gibbs ensemble Monte Carlo method has been combined with the connectivity altering osmotic Gibbs ensemble to study water solubility and clustering in decane and polyethylene. We show that the presence of oppositely charged ion pairs that have fixed positions in the hydrocarbon matrices leads to an order of magnitude increase in the water solubility.(More)
Edvin Erdtman, Martin Bohlén, Peter Ahlström, Thomas Gkourmpis, Mikael Berlin, Thorbjörn Andersson and Kim Bolton, A molecular-level computational study of the diffusion and solubility of water and oxygen in carbonaceous polyethylene nanocomposites, Journal of Polymer Science Part B, 2016. 54(5), pp.589-602. http://dx.doi.org/10.1002/polb.23951 Copyright:(More)
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