The local order in liquid water studied through restricted averages of the angular correlation function
The local order in liquid water studied through restricted averages of the angular correlation function
复制标题
通过角相关函数的限制平均值研究液态水中的局域有序
DOI：
10.1063/1.475253
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发表时间：
1997
影响因子：
4.4
通讯作者：
D. Rocca
中科院分区：
文献类型：
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作者：
A. D. Santis;D. Rocca
TIP 4P的结构研究[W. L. Jorgensen等人，J.Chem.Phys.79，926（1983）]水。结构分析的方法是基于对角位形空间的限制范围的选择。被称为状态或配置r的这样的范围用于获得角相关函数g（r，ω1，ω2）的受限平均值g r（r）。欧拉角用于定义分子取向。这使得人们可以分析所有的几何构型空间，并给予应有的注意，非氢键的配置。利用不同组态的氧-氧和氧-氢的限制性分布函数gOOΓ（r）和gOHΓ（r）研究了局域结构及其温度演化。随着温度的升高，由于四面体网络的破坏，非氢键构型的局部种群增加。通过比较gOOΓ（r）与简单流体的g（r），从液态氩标度，一个reserve的证据。
A structural study of TIP4P [W. L. Jorgensen et al., J. Chem. Phys. 79, 926 (1983)] water is presented. The method of structural analysis is based on the choice of restricted ranges of the pair angular configuration space. Such ranges, referred to as states or configurations Γ, are used to obtain restricted averages, gΓ(r), of the angular correlation function g(r,ω1,ω2). Eulerian angles are used to define molecular orientations. This allows one to analyze all the geometries of the configuration space and to pay due attention to the nonhydrogen bonded configurations. The local structures and their temperature evolution are studied using the restricted distribution functions of oxygen–oxygen, gOOΓ(r), and of oxygen–hydrogen gOHΓ(r) of the different configurations. As the temperature rises, the local population of nonhydrogen bonded configurations increases owing to the breakdown of the tetrahedral network. By comparing the gOOΓ(r) to the g(r) of simple fluids, scaled from liquid argon, the evidence of a res...
影响因子：
--
作者：
BERENDSEN, HJC;GRIGERA, JR;STRAATSMA, TP
通讯作者：
STRAATSMA, TP