A hybrid model (combining the molecular dynamics and Monte Carlo methods) for computing the gas flow in a cylindrical channel with allowance for heat exchange between the gas molecules with the surface and adsorption of molecules on the channel surface is developed and improved. Two variants of the channel flow are considered: the flow in which the total number of molecules in the system remains unchanged in time and the flow with simulation of an infinite volume of vessels or a vessel with a constant pressure. Three variants of molecule interaction with the wall are analyzed: (1) the molecule experiences elastic scattering with a probability $$W_E$$ ; (2) inelastic scattering (scattering with energy exchange) occurs with a probability $$W_T$$ ; (3) deposition (adsorption) of the molecule onto the solid surface occurs with a probability $$W_A$$ . The sum of the probabilities if equal to unity. It is found that the allowance for adsorption exerts a significant effect on the velocity of the center of mass of molecules and on the density of the flux of molecules in computational volumes.

中文翻译：

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纳米通道中乙炔流动的建模

开发和改进了一种混合模型（结合分子动力学和蒙特卡罗方法），用于计算圆柱形通道中的气体流量，并考虑到气体分子与表面之间的热交换和分子在通道表面上的吸附。考虑了通道流的两种变体：系统中分子总数在时间上保持不变的流和模拟无限体积容器或具有恒定压力的容器的流。分析了分子与壁相互作用的三种变体：(1) 分子以 $$W_E$$ 的概率经历弹性散射；(2) 非弹性散射（能量交换散射）发生的概率为 $$W_T$$ ；(3) 分子在固体表面的沉积（吸附）发生的概率为 $$W_A$$。如果等于 1，则概率的总和。发现允许吸附对分子质心速度和计算体积中分子通量的密度有显着影响。