Liquid water and biological systems: The most important problem in science that hardly anyone wants to see solved
Liquid water and biological systems: The most important problem in science that hardly anyone wants to see solved
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DOI：
10.1039/fd9960300019
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发表时间：
1996-01-01
影响因子：
3.4
通讯作者：
Robinson, GW
中科院分区：
文献类型：
--
作者：
Cho, CH;Singh, S;Robinson, GW
本文的主要重点是设计一个水模型，该模型给出了正确的温度相关密度。目前使用的水相互作用模型过于简化，即使在适度的温度和压力范围内，目前也无法产生真实水的性质。新的特征是一种改进的第二近邻非氢键相互作用，以匹配那些已知存在于中等密度冰晶或高密度非晶态固体中的相互作用。与普通四面体键在液体中动态结合，由于熵驱动力的作用，密度较大的亚稳结构随着温度的升高而向内生长，形成密度最大值。有了这个新模型，在未来的工作中，可以期待更真实的液态水表面的结构和动态特性，特别是生物学上重要的大分子和膜。
The main emphasis of this paper is the design of a water model that gives the correct temperature-dependent density. Water interaction models currently used have been highly oversimplified and are presently incapable of producing, over even a modest range of temperature and pressure, the properties of real water. The new feature is a modified second-neighbour non-hydrogen-bonded interaction to match those known to exist in the moderately dense ice polymorphs or the high density amorphous solid. Combined dynamically in the liquid with ordinary tetrahedral bonding, the more dense metastable structure tends to grow in with increasing temperature because of the entropic driving force, creating the density maximum. With this new model, more realistic structural and dynamic properties of liquid water near surfaces, particularly biologically important macromolecules and membranes, can be expected in future work.