Resummed thermodynamic perturbation theory for bond cooperativity in associating fluids with small bond angles: Effects of steric hindrance and ring formation

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2014
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AIP Publishing
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In this paper we develop a thermodynamicᅠperturbation theoryᅠfor two site associating fluids which exhibitᅠbondᅠcooperativity (system energy is non-pairwise additive). We include both steric hindrance andᅠringᅠformationᅠsuch that theᅠequation of stateᅠisᅠbondᅠangle dependent. Here, theᅠbondᅠangle is the angle separating the centers of the two association sites. As a test, newᅠMonte Carlo simulationsᅠare performed, and theᅠtheoryᅠis found to accurately predict the internal energy as well as the distribution of associated clusters as a function ofᅠbondᅠangle.

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Marshall, Bennett D., Haghmoradi, Amin and Chapman, Walter G.. "Resummed thermodynamic perturbation theory for bond cooperativity in associating fluids with small bond angles: Effects of steric hindrance and ring formation." The Journal of Chemical Physics, 140, no. 16 (2014) AIP Publishing: http://dx.doi.org/10.1063/1.4871307.

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