动态密度泛函理论与简单流体动力学理论
Dynamic density functional theory versus Kinetic theory of simple fluids
摘要：
通过结合动力学和密度泛函理论的方法，我们给出了分子流体的描述，解释了它们的微观结构和热力学性质以及流体动力学行为。我们着重于单粒子相空间分布的演化，而不是动态密度泛函理论中粒子平均密度的演化。由此产生的方程可以在两个不同的物理极限进行研究：扩散动力学，典型的胶体流体没有流体动力学相互作用，其中颗粒受到过阻尼运动导致的耦合与溶剂在休息，和惯性动力学，典型的分子流体。最后，我们提出了一种算法来解决数值和有效的动力学方程采用离散化过程中使用的类似的格子玻尔兹曼方法。
英文摘要：
By combining methods of kinetic and density functional theory, we present a description of molecular fluids which accounts for their microscopic structure and thermodynamic properties as well as for the hydrodynamic behavior. We focus on the evolution of the one particle phase space distribution, rather than on the evolution of the average particle density, which features in dynamic density functional theory. The resulting equation can be studied in two different physical limits: diffusive dynamics, typical of colloidal fluids without hydrodynamic interaction, where particles are subject to overdamped motion resulting from the coupling with a solvent at rest, and inertial dynamics, typical of molecular fluids. Finally, we propose an algorithm to solve numerically and efficiently the resulting kinetic equation by employing a discretization procedure analogous to the one used in the Lattice Boltzmann method.
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