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arXiv 0902.3694cond-mat.stat-mechcond-mat.soft
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动态密度泛函方法和格子玻尔兹曼方法的统一框架

A unified framework for dynamic density functional and Lattice Boltzmann methods

Umberto Marini Bettolo Marconi, Simone Melchionna

摘要:

利用动力学理论和液态理论的方法,我们提出了一个分子流体的非平衡行为的描述,它考虑到它们的微观结构和热力学性质。目前的工作代表了一种替代最近的动态密度泛函理论,它只能处理胶体流体,并不倾向于描述分子流体的流体动力学行为。该方法是基于一个适当的修改的玻尔兹曼传输方程的相空间分布,并提供了一个详细的描述的局部结构的流体和非均匀条件下的传输系数。最后,我们提出了一个实用的方案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:

Using methods of kinetic theory and liquid state theory we propose a description of the non-equilibrium behavior of molecular fluids which takes into account their microscopic structure and thermodynamic properties. The present work represents an alternative to the recent dynamic density functional theory which can only deal with colloidal fluids and is not apt to describe the hydrodynamic behavior of a molecular fluid. The method is based on a suitable modification of the Boltzmann transport equation for the phase space distribution and provides a detailed description of the local structure of the fluid and of the transport coefficients under inhomogeneous conditions. Finally, we propose a practical scheme to solve numerically and efficiently the resulting kinetic equation by employing a discretization procedure analogous to the one used in the Lattice Boltzmann method.

机构、总结、中文摘要均由AI分析而来,可能存在错误,请以论文正文为准。

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