Dynamic density functional theory with hydrodynamic interactions: Theoretical development and application in the study of phase separation in gas-liquid systems

被引:12
|
作者
Kikkinides, E. S. [1 ,2 ]
Monson, P. A. [3 ]
机构
[1] Univ Western Macedonia, Dept Mech Engn, Kozani 50100, Greece
[2] Ctr Res & Technol Hellas CERTH, CPERI, Thermi 57001, Greece
[3] Univ Massachusetts, Dept Chem Engn, Goessmann Lab 159, Amherst, MA 01003 USA
来源
JOURNAL OF CHEMICAL PHYSICS | 2015年 / 142卷 / 09期
基金
美国国家科学基金会;
关键词
GENERALIZED DIFFUSION EQUATION; DISORDERED POROUS SOLIDS; LATTICE-BOLTZMANN MODELS; MEAN-FIELD THEORY; SPINODAL DECOMPOSITION; MULTIPHASE FLOW; INHOMOGENEOUS FLUIDS; MOLECULAR-DYNAMICS; SIMULATION; NONUNIFORM;
D O I
10.1063/1.4913636
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
Building on recent developments in dynamic density functional theory, we have developed a version of the theory that includes hydrodynamic interactions. This is achieved by combining the continuity and momentum equations eliminating velocity fields, so the resulting model equation contains only terms related to the fluid density and its time and spatial derivatives. The new model satisfies simultaneously continuity and momentum equations under the assumptions of constant dynamic or kinematic viscosity and small velocities and/or density gradients. We present applications of the theory to spinodal decomposition of subcritical temperatures for one-dimensional and three-dimensional density perturbations for both a van der Waals fluid and for a lattice gas model in mean field theory. In the latter case, the theory provides a hydrodynamic extension to the recently studied dynamic mean field theory. We find that the theory correctly describes the transition from diffusive phase separation at short times to hydrodynamic behaviour at long times. (C) 2015 AIP Publishing LLC.
引用
收藏
页数:17
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