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具有小键角的缔合流体的相平衡和团簇分布的分子理论。

Molecular theory for the phase equilibria and cluster distribution of associating fluids with small bond angles.

机构信息

Department of Chemical and Biomolecular Engineering, Rice University, 6100 S. Main Houston, Texas 77005, USA.

出版信息

J Chem Phys. 2013 Aug 7;139(5):054902. doi: 10.1063/1.4816665.

Abstract

We develop a new theory for associating fluids with multiple association sites. The theory accounts for small bond angle effects such as steric hindrance, ring formation, and double bonding. The theory is validated against Monte Carlo simulations for the case of a fluid of patchy colloid particles with three patches and is found to be very accurate. Once validated, the theory is applied to study the phase diagram of a fluid composed of three patch colloids. It is found that bond angle has a significant effect on the phase diagram and the very existence of a liquid-vapor transition.

摘要

我们提出了一种新的理论来关联具有多个结合位点的流体。该理论考虑了小键角效应,如空间位阻、环形成和双键。该理论通过蒙特卡罗模拟对具有三个斑块的斑块胶体粒子流体进行了验证,结果非常准确。验证后,该理论被应用于研究由三个斑块胶体组成的流体的相图。结果表明,键角对相图和汽液转变的存在有显著影响。

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