Stillinger F H
Philos Trans R Soc Lond B Biol Sci. 1977 Mar 29;278(959):97-112. doi: 10.1098/rstb.1977.0033.
A brief review is presented of recent advances in theoretical understanding of liquid water. These advances include detailed quantitative specification of water-molecule interaction potentials, and development of several techniques in statistical mechanics for predicting molecular order in the liquid. Specifically, computer simulation now plays a particularly important rôle. A labile, defective, random network picture for the liquid is the only consistently supported possibility. Implications of this picture for an explanation of hydrophobic solvation and bonding are mentioned. Furthermore, the apparent cooperative restructuring of the random network near the supercolling limit suggests that a dielectric anomaly might exist in this régime. Several areas for future development of water theory are suggested, bearing specifically on phenomena of biological interest.
本文简要回顾了液态水理论理解方面的最新进展。这些进展包括对水分子相互作用势的详细定量描述，以及统计力学中几种预测液体分子有序性的技术的发展。具体而言，计算机模拟现在发挥着特别重要的作用。液态水的不稳定、有缺陷、随机网络模型是唯一得到一致支持的可能性。文中提到了该模型对疏水溶剂化和键合解释的影响。此外，在接近过冷极限时随机网络明显的协同重构表明，在这个区域可能存在介电异常。本文还提出了水理论未来发展的几个领域，特别涉及到具有生物学意义的现象。
