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首页> 外文期刊>The Journal of Chemical Physics >Mean field kinetic theory for a lattice gas model of fluids confined in porous materials
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Mean field kinetic theory for a lattice gas model of fluids confined in porous materials

机译：受限于多孔材料中流体的晶格气模型的平均场动力学理论

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摘要

We consider the mean field kinetic equations describing the relaxation dynamics of a lattice model of a fluid confined in a porous material. The dynamical theory embodied in these equations can be viewed. as a mean field approximation to a Kawasaki dynamics Monte Carlo simulation of the system, as a theory of diffusion, or as a dynamical density functional theory. The solutions of the kinetic equations for long times coincide with the solutions of the static mean field equations for the inhomogeneous lattice gas. The approach is applied to a lattice gas model of a fluid confined in a finite length slit pore open at both ends and is in contact with the bulk fluid at a temperature where capillary condensation and hysteresis occur. The states emerging dynamically during irreversible changes in the chemical potential are compared with those obtained from the static mean field equations for states associated with a quasistatic progression up and down the adsorption/desorption isotherm. In the capillary transition region, the dynamics involves the appearance of undulates (adsorption) and liquid bridges (adsorption and desorption) which are unstable in the static mean field theory in the grand ensemble for the open pore but which are stable in the static mean field theory in the canonical ensemble for an infinite pore. (c) 2008 American Institute of Physics.
机译：我们考虑描述限制在多孔材料中的流体的晶格模型的弛豫动力学的平均场动力学方程。可以看到这些方程中包含的动力学理论。作为系统的川崎动力学蒙特卡罗模拟的平均场近似，扩散理论或动力学密度泛函理论。长期以来，动力学方程的解与非均匀晶格气体的静态平均场方程的解一致。该方法适用于流体的晶格气体模型，该流体被限制在两端开口的有限长度的狭缝孔中，并在发生毛细管凝结和滞后的温度下与大量流体接触。将化学势不可逆变化期间动态出现的状态与从静态平均场方程获得的与吸附/解吸等温线上下准静态相关的状态进行比较。在毛细过渡区域，动力学涉及起伏（吸附）和液桥（吸附和解吸）的出现，在开孔的大集合中，在静态平均场理论中不稳定，但在静态平均场中稳定正则理论中的无限孔理论。 （c）2008年美国物理研究所。

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