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Thermodynamic geometry of the Gaussian core model fluid
Fluid Phase Equilibria ( IF 2.8 ) Pub Date : 2021-03-28 , DOI: 10.1016/j.fluid.2021.113033
George Ruppeiner , Peter Mausbach , Helge-Otmar May

The three-dimensional Gaussian core model (GCM) for soft-matter systems has repulsive interparticle interaction potential ϕ(r)=εexp[(r/σ)2], with r the distance between a pair of atoms, and the positive constants ε and σ setting the energy and length scales, respectively. ϕ(r) is mostly soft in character, without the typical hard core present in fluid models. We work out the thermodynamic Ricci curvature scalar R for the GCM, with particular attention to the sign of R, which, based on previous results, is expected to be positive/negative for microscopic interactions repulsive/attractive. Over most of the thermodynamic phase space, R is found to be positive, with values of the order of σ3. However, for low densities and temperatures, the GCM potential takes on the character of a hard-sphere repulsive system, and R is found to have an anomalous negative sign. Such a sign was also found earlier in inverse power law potentials in the hard-sphere limit, and seems to be a persistent feature of hard-sphere models.



中文翻译:

高斯核心模型流体的热力学几何

软物质系统的三维高斯核心模型 (GCM) 具有排斥粒子间相互作用的潜力 φ(r)=ε经验值[-(r/σ)2],r 一对原子之间的距离,以及正常数 εσ 分别设置能量和长度尺度。 φ(r)主要是柔软的,没有流体模型中典型的硬核。我们计算出热力学 Ricci 曲率标量电阻 对于 GCM,特别注意 电阻,根据先前的结果,预计对排斥/有吸引力的微观相互作用是积极的/消极的。在大部分热力学相空间中,电阻 被发现是正的,值的数量级 σ3. 然而,对于低密度和温度,GCM 势具有硬球排斥系统的特征,并且电阻发现有异常负号。早先在硬球极限的逆幂律势中也发现了这样的符号,并且似乎是硬球模型的一个持久特征。

更新日期:2021-03-28
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