期刊
JOURNAL OF CHEMICAL PHYSICS
卷 140, 期 16, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.4871307
关键词
-
资金
- Robert A. Welch Foundation [C - 1241]
In this paper we develop a thermodynamic perturbation theory for two site associating fluids which exhibit bond cooperativity (system energy is non-pairwise additive). We include both steric hindrance and ring formation such that the equation of state is bond angle dependent. Here, the bond angle is the angle separating the centers of the two association sites. As a test, new Monte Carlo simulations are performed, and the theory is found to accurately predict the internal energy as well as the distribution of associated clusters as a function of bond angle. (C) 2014 AIP Publishing LLC.
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