论文标题
比较低温WCA熔线的四个硬球近似
Comparing four hard-sphere approximations for the low-temperature WCA melting line
论文作者
论文摘要
通过将界面定位模拟与Clausius-Clapeyron方程的数值整合相结合，我们准确地确定了覆盖四十年温度的几周 - Chandler-Andersen（WCA）系统的熔融线共存压力和流体/晶体密度。数据用于比较Boltzmann，Andersen-Weeks-Chandler，Barker-Henderson和Stillinger Hardphere近似值的熔融线预测。 Andersen-Weeks-Chandler和Barker-Henderson的理论给出了最准确的预测，并且它们都在此处得出的分析表达式的零温度极限上表现出色。
By combining interface-pinning simulations with numerical integration of the Clausius-Clapeyron equation we determine accurately the melting-line coexistence pressure and fluid/crystal densities of the Weeks-Chandler-Andersen (WCA) system covering four decades of temperature. The data are used for comparing the melting-line predictions of the Boltzmann, Andersen-Weeks-Chandler, Barker-Henderson, and Stillinger hard-sphere approximations. The Andersen-Weeks-Chandler and the Barker-Henderson theories give the most accurate predictions, and they both work excellently in the zero-temperature limit for which analytical expressions are derived here.
