Abstract: Efficient numerical simulations and optimizations of pressure swing adsorption (PSA) can replace many expensive and time-consuming laboratory studies and allow the rapid evaluation of innovative and creative PSA designs. This paper summarized the partial differential and algebraic equations involved in the numerical simulation and optimization of PSA process，and compared the applications of 1D，2D and 3D models in the description of PSA process. The numerical methods adopted to simulate PSA process were briefly introduced，and the switching modes of boundary conditions between adjacent steps as well as the forms and methods used to discretize the partial differential equations were further reviewed. Recent developments of optimizing PSA process were discussed，and cyclic steady state definition and optimization algorithms were compared and analyzed. Some research examples demonstrated the applications of PSA simulation and optimization in oxygen generation，hydrogen generation，and carbon dioxide capture etc. Commercial software in PSA process optimization were also discussed. The existing problems and the future prospect of the numerical simulation and optimization of PSA process were pointed out.

Key words: pressure swing adsorption, simulation, optimization, cyclic steady state definition, sensitivities analysis

摘要： 有效的变压吸附数值模拟和优化能够替代耗资耗时的变压吸附模化实验研究，并对新型变压吸附流程进行快速地评估。本文概述了数值模拟和优化变压吸附流程中涉及的偏微分和代数方程组，比较了一维、二维以及三维模型在描述变压吸附流程中的应用。简介了模拟变压吸附流程的数值方法，对模拟中相邻步骤边界条件的切换方式、偏微分方程组的离散形式和离散方法进行了评述。阐述了国内外变压吸附流程优化的研究进展，对优化中涉及的循环稳态定义方法、最优化算法进行了比较和分析。列举了国内外模拟和优化变压吸附在制氧、制氢、二氧化碳捕集等方面的研究实例和相关变压吸附优化的商业化软件，指出数值模拟和优化变压吸附流程目前面临的问题和未来发展的前景。

关键词: 变压吸附, 模拟, 优化, 循环稳态定义, 灵敏度分析