Formation of rodlike structures of water between oppositely charged ions in decane and polyethylene.
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. This is important to a wide range of technical applications, since the uptake of the water leads to an increase in volume--or expansion--of the hydrocarbon phase which, in the case of polyethylene, may change the polymer properties and lead to water treeing. The increase in solubility is largest when the ions are sufficiently close so that rod-shaped clusters of water molecules form between the ions.
School of Engineering, University College of Borås, SE-501 90 Borås, Sweden. erik.johansson@hb.se
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Johansson
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Bolton
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Theodorou
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Ahlström