Model of hydrophobic attraction in two and three dimensions
Model of hydrophobic attraction in two and three dimensions
复制标题
二维和三维疏水吸引力模型
DOI：
10.1063/1.482049
复制
发表时间：
2000
期刊：
影响因子：
--
通讯作者：
B.Widom
中科院分区：
文献类型：
--
作者：
G. Barkema;B.Widom
将一个较早的一维疏水吸引力晶格模型推广到二维和三维，并通过Monte Carlo模拟进行了研究。溶剂介导的贡献的潜在的疏水溶质分子之间的平均力和溶质的溶解度的确定。与早期模型一样，观察到疏水性吸引力的强度和范围之间存在逆关系。平均力不再像在一维中那样随距离单调变化，而是有一些振荡，反映了更高维度中晶格的更大几何复杂性。除了在短距离处的强吸引力之外，现在在二维中的三个晶格间距的距离处的深度约为kT的势中也存在局部最小值，并且在三维中的两个晶格间距的距离处的深度约为2kT的势中也存在局部最小值。发现溶质的溶解度在低温下随着温度的升高而降低，这是疏水效应的另一个特征，并且也与一维模型中发现的一致。
An earlier one-dimensional lattice model of hydrophobic attraction is extended to two and three dimensions and studied by Monte Carlo simulation. The solvent-mediated contribution to the potential of mean force between hydrophobic solute molecules and the solubility of the solute are determined. As in the earlier model, an inverse relation is observed between the strength and range of the hydrophobic attraction. The mean force no longer varies monotonically with distance, as it does in one dimension, but has some oscillations, reflecting the greater geometrical complexity of the lattice in the higher dimensions. In addition to the strong attraction at short distances, there is now also a local minimum in the potential of depth about kT at a distance of three lattice spacings in two dimensions and one of depth about 2kT at a distance of two lattice spacings in three dimensions. The solubility of the solute is found to decrease with increasing temperature at low temperatures, which is another signature of the hydrophobic effect and also agrees with what had been found in the one-dimensional model.