准化学理论和缔合流体相对于参照物的描述：单中心溶质的多重键
Quasichemical theory and the description of associating fluids relative to a reference: Multiple bonding of a single site solute
摘要：
我们推导出一个表达式的化学势相关联的溶质在溶剂中的参考流体中的值使用准化学组织的潜在分布定理。溶质不与溶剂缔合的时间分数，即单体分数，表示为（a）参考流体中溶质周围溶剂占据的统计数据和（b）由于打开溶质-溶剂缔合而产生的Widom因子。假设对加和性，我们扩展Widom因子成产品的迈耶f-函数和由此产生的表达式进行重排，揭示了一种形式的单体馏分，这是类似于内使用的统计缔合流体理论（SAFT）。本公式避免了所有的图论参数，并提供了一个新的，更直观的角度Wertheim的理论和SAFT。重要的是，多体效应被透明地纳入理论的基础。我们说明了本方法的一般性，通过考虑多个溶剂协会的例子，范围从一个小补丁上的球体，Janus粒子，和溶质的整个表面是可用于协会的胶体溶质的结合域。
英文摘要：
We derive an expression for the chemical potential of an associating solute in a solvent relative to the value in a reference fluid using the quasichemical organization of the potential distribution theorem. The fraction of times the solute is not associated with the solvent, the monomer fraction, is expressed in terms of (a) the statistics of occupancy of the solvent around the solute in the reference fluid and (b) the Widom factors that arise because of turning on solute-solvent association. Assuming pair-additivity, we expand the Widom factor into a product of Mayer f-functions and the resulting expression is rearranged to reveal a form of the monomer fraction that is analogous to that used within the statistical associating fluid theory (SAFT). The present formulation avoids all graph-theoretic arguments and provides a fresh, more intuitive, perspective on Wertheim's theory and SAFT. Importantly, multi-body effects are transparently incorporated into the very foundations of the theory. We illustrate the generality of the present approach by considering examples of multiple solvent association to a colloid solute with bonding domains that range from a small patch on the sphere, a Janus particle, and a solute whose entire surface is available for association.
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