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Schnell, S.K. (author), Skorpa, R. (author), Bedeaux, D. (author), Kjelstrup, S.H. (author), Vlugt, T.J.H. (author), Simon, J.M. (author)We present a new molecular simulation technique for determining partial molar enthalpies in mixtures of gases and liquids from single simulations, without relying on particle insertions, deletions, or identity changes. The method can also be applied to systems with chemical reactions. We demonstrate our method for binary mixtures of Weeks...journal article 2014
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- Schnell, S.K. (author) doctoral thesis 2013