论文标题
水合水的弗兰兹斯 - 斯坦利粗粒子模型
The Franzese-Stanley Coarse Grained Model for Hydration Water
论文作者
论文摘要
水建模是一个具有挑战性的问题。它的异常很难繁殖,从而促进了大量计算模型的扩散,其中研究人员选择了最适合他们研究的特性的计算模型。在本章中,我们介绍了Franzese和Stanley(FS)引入的粗粒模型,该模型解释了水的多体相互作用。我们在水单层上审查平均场计算和蒙特卡洛模拟,以了解各种压力和温度,包括极端条件。结果表明存在两个动态交叉,并解释了扩散异常的起源。此外,该模型表明,在过去几十年中提出的所有不同场景是对水的实验异常的替代解释,都可以通过对多体(合作)相互作用的微调来相关。一旦从实验中设置了此参数,FS模型就会预测超冷水区域中具有不同密度和能量的两个液体之间的相变,以液 - 液体临界点结束。从这个临界点,可以直接计算FS模型中的水相关长度的最大值的液体液体线。结果与实验的外推一致。此外,他们同意原子模型中的模型,但在更广泛的热力学区域进行预测,从而可以更好地解释可用的实验数据。所有这些发现提供了水的特性的连贯图片,并确认了FS模型的有效性,该模型被证明对生物系统的大规模模拟很有用。
Water modeling is a challenging problem. Its anomalies are difficult to reproduce, promoting the proliferation of a large number of computational models, among which researchers select the most appropriate for the property they study. In this chapter, we introduce a coarse-grained model introduced by Franzese and Stanley (FS) that accounts for the many-body interactions of water. We review mean-field calculations and Monte Carlo simulations on water monolayers for a wide range of pressures and temperatures, including extreme conditions. The results show the presence of two dynamic crossovers and explain the origin of diffusion anomalies. Moreover, the model shows that all the different scenarios, proposed in the last decades as alternative explanations of the experimental anomalies of water, can be related by the fine-tuning of the many-body (cooperative) interaction. Once this parameter is set from the experiments, the FS model predicts a phase transition between two liquids with different densities and energies in the supercooled water region, ending in a liquid-liquid critical point. From this critical point stems a liquid-liquid Widom line, i.e., the locus of maxima of the water correlation length, that in the FS model can be directly calculated. The results are consistent with the extrapolations from experiments. Furthermore, they agree with those from atomistic models but make predictions over a much wider thermodynamic region, allowing for a better interpretation of the available experimental data. All these findings provide a coherent picture of the properties of water and confirm the validity of the FS model that has proved to be useful for large-scale simulations of biological systems.