Water structure from scattering experiments and simulation

被引:452
作者
Head-Gordon, T [1 ]
Hura, G
机构
[1] Univ Calif Berkeley, Dept Bioengn, Berkeley, CA 94720 USA
[2] Lawrence Berkeley Natl Lab, Phys Biosci Div, Berkeley, CA 94720 USA
[3] Univ Calif Berkeley, Grad Grp Biophys, Berkeley, CA 94720 USA
[4] Lawrence Berkeley Natl Lab, Phys Biosci Div, Berkeley, CA 94720 USA
关键词
D O I
10.1021/cr0006831
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
The progress which is measured in part by the reliability and reproducibility of the experimental scattering and simulation fields into the 21st century in the structural characterization of liquid water is presented. In addition, the progress in the simulation of liquid water structure is measured as well. Thus, it is important to emphasize that the quality of a water model or simulation should be judged more broadly than the structure it produces, or to consider the intended purpose of the model to decide if more severe approximations are warranted. This paper focuses exclusively on the structural properties obtained by the various theoretical modeling approaches, with the understanding that one water model or approach is not to be preferred over others based solely on better structural performance.
引用
收藏
页码:2651 / 2669
页数:19
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