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

被引:113
作者
Yan, Zhenyu [1 ]
Buldyrev, Sergey V.
Giovambattista, Nicolas
Debenedetti, Pablo G.
Stanley, H. Eugene
机构
[1] Boston Univ, Ctr Polymer Studies, Boston, MA 02215 USA
[2] Boston Univ, Dept Phys, Boston, MA 02215 USA
[3] Yeshiva Univ, Dept Phys, New York, NY 10033 USA
[4] Princeton Univ, Dept Chem Engn, Princeton, NJ 08544 USA
来源
PHYSICAL REVIEW E | 2006年 / 73卷 / 05期
基金
美国国家科学基金会;
关键词
D O I
10.1103/PhysRevE.73.051204
中图分类号
O35 [流体力学]; O53 [等离子体物理学];
学科分类号
070204 ; 080103 ; 080704 ;
摘要
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.
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页数:8
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