基于GCMC的ZIF-8(Zn)对二氧化碳的吸附过程研究
Study on the Sorption Process of Carbon Dioxide by ZIF-8(Zn)Based on GCMC Method
张舵咏 1苏亭宇 2张宸 1张鑫琦 2田永强 3吴承刚 4蔡传琦 4朱金庆 4王丽伟1
作者信息
- 1. 上海交通大学机械与动力工程学院,上海 200240
- 2. 上海交通大学中英低碳学院,上海 201306
- 3. 上海交通大学国家电投智慧能源创新学院,上海 200240;国家电投集团新疆能源化工有限责任公司,乌鲁木齐 830000
- 4. 中电投新疆能源化工集团五彩湾发电有限责任公司,昌吉 831100
- 折叠
摘要
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.
Abstract
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 temperature-dependent 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 CC2increasing with pressure or for the carbon dioxide adsorption process on ZIF-8(Zn).
关键词
二氧化碳捕集/ZIF-8(Zn)/分子模拟/吸附量/吸附热Key words
carbon dioxide capture/ZIF-8(Zn)/molecular simulation/sorption capacity/sorption heat引用本文复制引用
出版年
2024
NETL
NSTL
万方数据