Abstract
The bis(2-ethylhexyl)sulfosuccinate (AOT) reverse micelle is a nanometer-sized quasispherical aggregate that can dissolve water in its interior. This feature makes a reverse micelle a valuable model system for the study of “hydration water”, i.e. water confined in the proximity of polar and ionic groups. We present a first study of the structural and thermodynamical properties of a system formed by 2048 CCl4 molecules in which an AOT reverse micelle, including its internal hydration water and Na+ counterions, is contained. CCl4 equilibrium configurations are obtained from a very long hybrid Monte Carlo simulation of a cubic box of 256 CC14 molecules which is then duplicated in all three dimensions. The whole system is successively equilibrated using a standard molecular dynamics simulation algorithm.
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© 2000 Springer-Verlag
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Freda, M., La Penna, G., Minicozzi, V., Morante, S., Salina, G. (2000). Molecular dynamics and hybrid Monte Carlo simulations of a sodium bis(2-ethylhexyl)-sulfosuccinate reverse micelle. In: Buckin, V. (eds) Trends in Colloid and Interface Science XIV. Progress in Colloid and Polymer Science, vol 115. Springer, Berlin, Heidelberg. https://doi.org/10.1007/3-540-46545-6_5
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DOI: https://doi.org/10.1007/3-540-46545-6_5
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