采用固体吸附材料实现二氧化碳的物理吸附过程，对于二氧化碳捕集与降低能耗–有着十分积极的作用。ZIF-8(Zn) 作为一种稳定性强、孔隙率大的金属有机框架材料，有着较好的利用前景。本文基于巨正则蒙特卡洛(GCMC) 对ZIF-8(Zn) 吸附CO₂ 的过程进行模拟，同时通过体积法测得ZIF-8(Zn) 的CO₂ 吸附等温线，证明仿真结果相对可靠。在此基础上，计算得到不同温度压力下的吸附量与吸附热，发现温度的增加使得吸附量呈现下降的趋势；同时，吸附量随着压力的增加而增长，增长趋势呈现先快速上升后趋于平缓的趋势。ZIF-8(Zn) 与CO₂ 的吸附热相较于CO₂ 之间的吸附热而言较大，CO₂ 分子间吸附热随压力增加或温度的降低而增加。本文为ZIF-8(Zn) 吸附二氧化碳过程提供了理论支撑。

Utilizing solid adsorbent materials for the physical adsorption process of carbon dioxide holds great promise in carbon capture and energy consumption reduction. ZIF-8(Zn), characterized by robust stability and substantial porosity as a metal-organic framework material, presents favorable prospects for practical applications. Leveraging grand canonical Monte Carlo (GCMC), this study simulates the process of CO₂ adsorption on ZIF-8(Zn). Concurrently, the CO₂ adsorption isotherms of ZIF-8(Zn) are experimentally determined through the volume method, substantiating the relative reliability of the simulation results. Building upon this foundation, adsorption capacities and heats under diverse temperature and pressure conditions are computed. The findings reveal a temperaturedependent decline in adsorption capacity, while adsorption capacity increases with pressure, initially exhibiting a rapid ascent followed by a gradual plateau. The adsorption heat between ZIF-8(Zn) and CO₂ surpasses that among CO₂ molecules, with intermolecular adsorption heat of CO₂  increasing with pressure or for the carbon dioxide adsorption process on ZIF-8(Zn).