Buzano C, De Stefanis E, Pretti M
Dipartimento di Fisica, Politecnico di Torino, Corso Duca degli Abruzzi 24, I-10129 Torino, Italy.
J Chem Phys. 2007 Feb 21;126(7):074904. doi: 10.1063/1.2538929.
The authors investigate equilibrium properties of a simple model of hydrophobic polymer in aqueous solution by means of dynamic Monte Carlo simulations. The solvent is described by a simplified two-dimensional model, defined on a triangular lattice, which has been previously shown to account for most thermodynamic anomalies of pure water and of hydrophobic solvation for monomeric solutes. The polymer is modeled as a self-avoiding walk on the same lattice. In this framework, the degrees of freedom of water are taken into account explicitly, and in principle there is no need to introduce effective self-contact interactions for the polymer in order to mimic the hydrophobic effect. In certain conditions, the authors observe low-temperature-induced swelling, i.e., expansion of the polymer globule upon decreasing temperature. The authors discuss the relationship between this phenomenon and the anomalous properties of the solvent.
作者通过动态蒙特卡罗模拟研究了水溶液中疏水聚合物简单模型的平衡性质。溶剂由一个简化的二维模型描述，该模型定义在三角晶格上，先前已表明它能解释纯水的大多数热力学异常以及单体溶质的疏水溶剂化现象。聚合物被建模为在同一晶格上的自回避行走。在此框架下，明确考虑了水的自由度，原则上无需为聚合物引入有效的自接触相互作用来模拟疏水效应。在某些条件下，作者观察到低温诱导的膨胀，即聚合物球在温度降低时的膨胀。作者讨论了这一现象与溶剂异常性质之间的关系。
