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首页> 外文期刊>The Journal of Chemical Physics >THE ISOTROPIC-NEMATIC PHASE TRANSITION IN UNIAXIAL HARD ELLIPSOID FLUIDS - COEXISTENCE DATA AND THE APPROACH TO THE ONSAGER LIMIT
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THE ISOTROPIC-NEMATIC PHASE TRANSITION IN UNIAXIAL HARD ELLIPSOID FLUIDS - COEXISTENCE DATA AND THE APPROACH TO THE ONSAGER LIMIT

机译：单轴硬质椭圆体流体的各向同性相变-共存数据和昂萨尔极限的方法

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The isotropic-nematic (I-N) phase transition in hard ellipsoid fluids has been studied by computer simulation, using the Gibbs-Duhem integration technique introduced by Kofke; and theoretically, using Onsager theory and the Parsons-Lee improvement. In the simulations, the I-N coexistence line is mapped out in the P-x plane, where P is the pressure and x is the elongation, by numerically integrating a Clapeyron-like first-order differential equation, using constant-pressure simulation data for the two coexisting phases. The elongation range 5 less than or equal to x less than or equal to 20 has been studied, using independent starting points provided by chemical potential calculations and thermodynamic integration of the equation of state at x=5,20, plus a direct Gibbs ensemble simulation at x=20. The Onsager-Parsons-Lee theory has been applied to the I-N phase transition for aspect ratios up to x=1000, affording an accurate investigation of the approach to the Onsager limit for this model. This involved the numerical computation of the orientation-dependent second virial coefficient in a way that avoids expansions in Legendre polynomials, so as to be accurate at high elongation, Over the elongation range studied here, agreement between simulation and the Parsons-Lee theory is good. (C) 1996 American Institute of Physics. [References: 50]
机译：硬椭圆形流体中的各向同性向列相（I-N）相变已通过计算机模拟进行了研究，使用了由Kofke提出的Gibbs-Duhem积分技术。从理论上讲，使用Onsager理论和Parsons-Lee改进。在仿真中，通过对类Clapeyron一阶微分方程进行数值积分，并使用恒压仿真数据将两个并存，将IN共存线映射到Px平面中，其中P为压力，x为伸长率阶段。研究了使用化学势计算和x = 5,20的状态方程的热力学积分提供的独立起始点以及直接Gibbs系综模拟得出的小于或等于x小于或等于20的伸长率范围5在x = 20。 Onsager-Parsons-Lee理论已应用于纵横比高达x = 1000的I-N相变，从而为该模型的Onsager极限方法提供了准确的研究。这涉及到与方向有关的第二维里系数的数值计算，从而避免了勒让德多项式的展开，从而在高伸长率时保持精确。在此处研究的伸长率范围内，模拟与Parsons-Lee理论之间的一致性很好。 （C）1996年美国物理研究所。 [参考：50]

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