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Twofold reentrant melting in a double-Gaussian fluid

机译:双高斯流体中的二次折返熔化

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Isotropic pair potentials that are bounded at the origin have been proposed from time to time as models of the effective interaction between macromolecules of interest in the chemical physics of soft matter. We present a thorough study of the phase behavior of point particles interacting through a potential which combines a bounded short-range repulsion with a much weaker attraction at moderate distances, both of Gaussian shape. Notwithstanding the fact that the attraction acts as a small perturbation of the Gaussian-core model potential, the phase diagram of the double-Gaussian model(DGM) is far richer, showing two fluid phases and four distinct solid phases in the case that we have studied. Using free-energy calculations, the various regions of confluence of three distinct phases in the DGM system have all been characterized in detail. Moreover, two distinct lines of reentrant melting are found, and for each of them a rationale is provided in terms of the elastic properties of the solid phases.
机译:作为软质化学物理学中感兴趣的大分子之间有效相互作用的模型,不时提出了以原点为界的各向同性对势。我们对点粒子通过电势相互作用的相位行为进行了全面的研究,该电势结合了有限的短程排斥力和中等距离的弱得多的吸引力,两者均为高斯形状。尽管引力只是高斯核模型势的微扰,但双高斯模型(DGM)的相图却要丰富得多,在我们拥有的情况下,显示出两个流体相和四个不同的固相研究。使用自由能计算,已详细描述了DGM系统中三个不同阶段的汇合区域。此外,发现了两条不同的折返熔化线,对于每条折返熔化,都提供了根据固相的弹性性质的基本原理。

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