TIP5P水的Phase Diagrams与球对称排斥斜坡势的对应
Correspondence Between the Phase Diagrams of TIP5P Water and a Spherically Symmetric Repulsive Ramp Potential
摘要：
我们进行分子动力学模拟的一个众所周知的水模型（TIP 5 P对势）和一个简单的液体模型（两个尺度的排斥斜坡势），比较区域的异常行为在他们的相图。我们选择的斜坡电位的参数映射到一个有效的对电位来自TIP 5 P模型。我们发现，这两个系统的相图中的异常行为的区域可以映射到对方，如果（i）压力$P$和温度$T$被替换为$T-T_{C}$和$P-P_{C}$，分别，其中$(T_{C},P_{C})$是相应的系统的液-液临界点的坐标;和（ii）一个斜坡粒子对应于两个TIP 5 P分子。我们提出启发式的论点支持点（ii）。我们还认为，在斜坡电位的水一样的异常是由于粒子的能力，复制，压缩或加热时，迁移的水分子从第二壳到第一壳。
英文摘要：
We perform molecular dynamics simulations of a well-known water model (the TIP5P pair potential) and a simple liquid model (a two-scale repulsive ramp potential) to compare the regions of anomalous behavior in their phase diagrams. We select the parameters of the ramp potential by mapping it to an effective pair potential derived from the TIP5P model. We find that the regions of anomalous behavior in the phase diagrams of both systems can be mapped onto each other if (i) pressure $P$ and temperature $T$ are replaced by $T-T_{C}$ and $P-P_{C}$, respectively, where $(T_{C},P_{C})$ are the coordinates of the liquid-liquid critical point of the corresponding system; and (ii) a single ramp particle corresponds to two TIP5P molecules. We present heuristic arguments supporting point (ii). We also argue that the water-like anomalies in the ramp potential are due to the ability of the particles to reproduce, upon compression or heating, the migration of water molecules from the second shell to its first shell.
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