Statistical entropy and density maximum anomaly in liquid water
Statistical entropy and density maximum anomaly in liquid water
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DOI：
10.1063/1.1598431
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发表时间：
2003-08-15
影响因子：
4.4
通讯作者：
Giaquinta, PV
中科院分区：
文献类型：
--
作者：
Saija, F;Saitta, AM;Giaquinta, PV
我们研究了环境压力下液态水的构型熵，并提取了涉及两个以上粒子的空间相关性的累积贡献。这个量，即所谓的剩余多粒子熵（RMPE），是结构修改和进入热力学转变的敏感指标，在更无序的相中为正，在更有序的相中为负。RMPE的消失已被成功地利用作为一个相当普遍的排序标准，在各种模型流体系统。我们进行了分子动力学计算的TIP4P模型在环境压力下的温度在230 K和350 K之间，发现通过零RMPE标准估计的有序阈值福尔斯接近最大密度的温度。(C)2003年，美国物理学会。
We studied the configurational entropy of liquid water at ambient pressure and extracted the cumulative contribution associated with spatial correlations involving more than two particles. This quantity, the so-called residual multiparticle entropy (RMPE), is a sensitive indicator of structural modifications and incoming thermodynamic transitions, being positive in the more disordered phase and negative in the more ordered one. The vanishing of the RMPE has been successfully exploited as a rather general ordering criterion in a variety of model fluid systems. We carried out molecular-dynamics calculations on the TIP4P model at ambient pressure for temperatures between 230 K and 350 K and found that the ordering threshold estimated through the zero-RMPE criterion falls close to the temperature of maximum density. (C) 2003 American Institute of Physics.