4.7 Article

Family of tunable spherically symmetric potentials that span the range from hard spheres to waterlike behavior

期刊

PHYSICAL REVIEW E
卷 73, 期 5, 页码 -

出版社

AMER PHYSICAL SOC
DOI: 10.1103/PhysRevE.73.051204

关键词

-

向作者/读者索取更多资源

We investigate the equation of state, diffusion coefficient, and structural order of a family of spherically symmetric potentials consisting of a hard core and a linear repulsive ramp. This generic potential has two characteristic length scales: the hard and soft core diameters. The family of potentials is generated by varying their ratio, lambda. We find negative thermal expansion (thermodynamic anomaly) and an increase of the diffusion coefficient upon isothermal compression (dynamic anomaly) for 0 <=lambda < 6/7. As in water, the regions where these anomalies occur are nested domes in the (T,rho) or (T,P) planes, with the thermodynamic anomaly dome contained entirely within the dynamic anomaly dome. We calculate translational and orientational order parameters (t and Q(6)), and project equilibrium state points onto the (t,Q(6)) plane, or order map. The order map evolves from waterlike behavior to hard-sphere-like behavior upon varying lambda between 4/7 and 6/7. Thus, we traverse the range of liquid behavior encompassed by hard spheres (lambda=1) and waterlike (lambda similar to 4/7) with a family of tunable spherically symmetric potentials by simply varying the ratio of hard to soft-core diameters. Although dynamic and thermodynamic anomalies occur almost across the entire range 0 <=lambda <= 1, waterlike structural anomalies (i.e., decrease in both t and Q(6) upon compression and strictly correlated t and Q(6) in the anomalous region) occur only around lambda=4/7. Waterlike anomalies in structure, dynamics and thermodynamics arise solely due to the existence of two length scales, with their ratio lambda being the single control parameter, orientation-dependent interactions being absent by design.

作者

我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。

评论

主要评分

4.7
评分不足

次要评分

新颖性
-
重要性
-
科学严谨性
-
评价这篇论文

推荐

暂无数据
暂无数据