具有吸引力的核软化系统：反常行为的轨迹依赖性
Core-Softened System With Attraction: Trajectory Dependence of Anomalous Behavior
摘要：
在本文中，我们进行了一个核心软化系统的分子动力学研究，并表明，在这个系统中的水状异常的存在依赖于在$P-ρ-T$空间的轨迹沿该系统的行为进行了研究。例如，扩散和结构异常沿等温线作为密度的函数是可见的，但沿等深线和等压线作为温度的函数消失。另一方面，扩散异常可以看作是温度、密度和压力的函数。应当注意，沿着特定轨迹可能没有特定异常的特征，但是当检查相同空间中的所有可能轨迹时，可以定义该特定异常的异常区域（例如，通过不同等容线的交叉，扩散异常的特征是明显的）。然而，沿特定等时线没有扩散异常的特征）。我们还分析了Rosenfeld熵标度关系对该系统在水状异常区域的适用性。它示出的Rosenfeld标度关系的扩散系数的有效性也取决于在$P-ρ-T$空间中的动力学系数和过剩熵沿其计算的轨迹。
英文摘要：
In the present article we carry out a molecular dynamics study of the core-softened system and show that the existence of the water-like anomalies in this system depends on the trajectory in $P-ρ-T$ space along which the behavior of the system is studied. For example, diffusion and structural anomalies are visible along isotherms as a function of density, but disappears along the isochores and isobars as a function of temperature. On the other hand, the diffusion anomaly may be seen along adiabats as a function of temperature, density and pressure. It should be noted that it may be no signature of a particular anomaly along a particular trajectory, but the anomalous region for that particular anomaly can be defined when all possible trajectories in the same space are examined (for example, signature of diffusion anomaly is evident through the crossing of different isochors. However, there is no signature of diffusion anomaly along a particular isochor). We also analyze the applicability of the Rosenfeld entropy scaling relations to this system in the regions with the water-like anomalies. It is shown that the validity of the Rosenfeld scaling relation for the diffusion coefficient also depends on the trajectory in the $P-ρ-T$ space along which the kinetic coefficients and the excess entropy are calculated.
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