核软化肩哑铃系统中的液晶相和水状异常
Liquid crystal phase and waterlike anomalies in a core-softened shoulder-dumbbells system
摘要：
利用分子动力学研究了250个双原子分子在核软化势作用下的热力学、动力学和结构。该系统表现出热力学、动力学和结构异常：在恒压下密度-温度平面上存在极大值，在恒温下扩散系数和平移序参量对密度存在极大值和极小值.从非常致密的系统开始，密度逐渐降低，低温下的迁移率首先增加，达到最大值，然后减少，达到最小值，最后增加。在压力-温度相图中，最大平移序参量线位于包围最大密度线的温度的扩散率极值线之外。我们比较我们的结果与单体系统表明，由于哑铃的各向异性导致一个更大的固相和液晶相的外观。热力学和动力学双重异常。
英文摘要：
Using molecular dynamics we investigate the thermodynamics, dynamics and structure of 250 diatomic molecules interacting by a core-softened potential. This system exhibits thermodynamics, dynamics and structural anomalies: a maximum in density-temperature plane at constante pressure and maximum and minimum points in the diffusivity and translational order parameter against density at constant temperature. Starting with very dense systems and decreasing density the mobility at low temperatures first increases, reach a maximum, then decreases, reach a minimum and finally increases. In the pressure-temperature phase diagram the line of maximum translational order parameter is located outside the line of diffusivity extrema that is enclosing the temperature of maximum density line. We compare our results with the monomeric system showing that the anisotropy due to the dumbbell leads to a much larger solid phase and to the appearance of a liquid crystal phase. the double ranged thermodynamic and dynamic anomalies.
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