Widom B, Ben-Amotz Dor
Department of Chemistry, Baker Laboratory, Cornell University, Ithaca, NY 14853-1301, USA.
Proc Natl Acad Sci U S A. 2006 Dec 12;103(50):18887-90. doi: 10.1073/pnas.0608996103. Epub 2006 Nov 29.
The question of how far the effect of the presence of a solute molecule propagates into the solvent is studied in a lattice model that had been used earlier to describe hydrophobic interactions. The local energy density in the model solvent is obtained as an explicit function of distance from the solute and is found to decay to its bulk-phase value with the same decay length as that of the solvent-mediated part of the potential of mean force between a pair of solute molecules. The integrated deviation of the energy density from its bulk-phase value is evaluated in Bethe-Guggenheim approximation and shown to be identical to the energy change accompanying the dissolution of the solute as obtained from the temperature dependence of its solubility.
在一个先前用于描述疏水相互作用的晶格模型中，研究了溶质分子存在的影响能在溶剂中传播多远的问题。模型溶剂中的局部能量密度是作为距溶质距离的显式函数得到的，并且发现它以与一对溶质分子之间平均力势的溶剂介导部分相同的衰减长度衰减到其体相值。能量密度与其体相值的积分偏差在贝特 - 古根海姆近似下进行评估，并表明与从溶质溶解度的温度依赖性获得的溶质溶解时伴随的能量变化相同。
