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Configurational entropy of a hard sphere system using modified density functional approximation (MWDA)

机译:使用修改密度函数近似(MWDA)的硬球系统的配置熵

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A sharp fall in the configurational entropy S_c of the liquid is a typical characteristic of the phenomena of liquid-glass transition that occur in the supercooled state. In the present work we report a calculation of S_c for a hard sphere fluid by extending the classical density functional theory (DFT) to describe metastable states. In DFT thermodynamic properties of the undercooled liquid is calculated by identifying a metastable state as one for which a suitable free energy reaches a local minimum with respect to an optimum density distribution. The corresponding minimum value of the free energy is calculated by treating inhomogeneous density as an order parameter for the strongly heterogeneous state. In this work, density distribution of the metastable state is described in terms of Gaussian profiles centered on a lattice of random structure which is determined in terms of a pair distribution function g(R((η/η0)~(1/3)) where η_0 is a structure dependent parameter. The extrapolated configurational entropy S_c vanishes at η ≈ η_k and η_k is in agreement with other calculations of configurational entropy. The dependence of η_k on the structural parameter η_0 is obtained.
机译:液体的配置熵S_c的急剧下降是在过冷状态下发生的液体玻璃过渡现象的典型特征。在本工作中,我们通过扩展经典密度泛函理论(DFT)来描述亚稳态来报告硬球流体的S_C计算。在DFT的过冷液体的热力学性质,通过识别一个亚稳状态为一体,为其中一个适当的自由能量达到局部最小值相对于最佳的密度分布来计算。通过将非均匀密度作为强异质状态的订单参数处理,计算自由能的相应最小值。在这项工作中,根据以对分布函数g((η/η0)〜(1/3))确定的随机结构上以随机结构的晶格中置于随机结构上的高斯分布来描述亚斯分布的密度分布。其中η_0是结构相关参数。外推配置熵S_c在η_k和η_k与配置熵的其他计算一致地消失。获得了η_k对结构参数η_0的依赖性。

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