水蒸气与圆柱形孔隙相互作用的分子动力学模拟
Molecular-dynamic simulation of water vapor interaction with suffering pores of the cylindrical type
摘要：
本文从宏观和微观两个方面对水蒸气与多孔材料的相互作用进行了理论和实验研究。在宏观层次上，研究了多孔介质中单个孔隙的排列结构对水蒸气与多孔介质相互作用过程的影响。在微观层次上，研究水蒸气与多孔介质相互作用的特征对单个孔隙的几何形状和尺寸的依赖性是非常有趣的。本文用数学模拟的方法研究了水蒸气与圆柱形受害孔相互作用的过程。使用混合型模型结合分子动力学和宏观扩散方法来描述水蒸气与单个孔隙的相互作用进行计算。探讨了系统的宏观特征（如温度、密度和压力）向热力学平衡状态演化的过程，这些宏观特征取决于孔隙的外部条件。的演化参数的分布上的孔隙中的扩散系数，作为分子动力学建模的结果，得到的依赖性，检查。这些研究的相关性是由于这样一个事实，即所有的方法和程序用于建模的水分和热传导率是基于使用的传输方程在多孔材料作为一个连续的介质与已知值的传输系数，这通常是实验获得。
英文摘要：
Theoretical and experimental investigations of water vapor interaction with porous materials are carried out both at the macro level and at the micro level. At the macro level, the influence of the arrangement structure of individual pores on the processes of water vapor interaction with porous material as a continuous medium is studied. At the micro level, it is very interesting to investigate the dependence of the characteristics of the water vapor interaction with porous media on the geometry and dimensions of the individual pore. In this paper, a study was carried out by means of mathematical modelling of the processes of water vapor interaction with suffering pore of the cylindrical type. The calculations were performed using a model of a hybrid type combining a molecular-dynamic and a macro-diffusion approach for describing water vapor interaction with an individual pore. The processes of evolution to the state of thermodynamic equilibrium of macroscopic characteristics of the system such as temperature, density, and pressure, depending on external conditions with respect to pore, were explored. The dependence of the evolution parameters on the distribution of the diffusion coefficient in the pore, obtained as a result of molecular dynamics modelling, is examined. The relevance of these studies is due to the fact that all methods and programs used for the modelling of the moisture and heat conductivity are based on the use of transport equations in a porous material as a continuous medium with known values of the transport coefficients, which are usually obtained experimentally.
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