Dipartimento di Fisica, Università di Camerino and Istituto Nazionale di Fisica della Materia, Via Madonna delle Carceri, 62032, Camerino, Italy.
J Phys Condens Matter. 2010 Sep 15;22(36):364110. doi: 10.1088/0953-8984/22/36/364110. Epub 2010 Aug 20.
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 their 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 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.
通过结合动力学和密度泛函理论的方法，我们提出了一种描述分子流体的方法，该方法可以解释它们的微观结构和热力学性质以及它们的流体动力学行为。我们关注的是单粒子相空间分布的演化，而不是动态密度泛函理论中特征在于平均粒子密度的演化。所得方程可以在两种不同的物理极限下进行研究：扩散动力学，典型的胶体流体没有流体动力学相互作用，其中粒子由于与静止溶剂的耦合而受到过阻尼运动的影响；惯性动力学，典型的分子流体。最后，我们提出了一种算法，通过采用类似于晶格玻尔兹曼方法中使用的离散化过程，有效地数值求解所得的动力学方程。
