摘要
应用巨正则系综Monte Carlo方法模拟Stockmayer流体[以一氯二氟甲烷(R22)为代表]在活性炭孔中的吸附.模拟中R22分子采用等效Stockmayer势能模型,狭缝碳孔墙采用10-4-3模型.通过模拟得到了最佳孔径,并在最佳孔径下,针对不同的主体压力及活性基因密度,得到了吸附等温线、孔中流体的局部密度分布图和较为直观的孔内流体分子的瞬时构象,分析了吸附等温线的特征及孔内流体的吸附结构,认为在0.0,1.Osites/nm^2的活性基团密度下的碳孔内分别发生物理及化学吸附,并确定了最佳操作压力,为工业设计合适的催化剂提供依据.
Adsorption behavior of monochlorodifluoromethane (R22) , represented by the Stockmayer (SM) fluid, in activated carbon pores with defectives has been simulated by the grand canonical ensemble Monte Carlo(GCMC)method. The effective SM potential model and 10-4-3 model are used for the description of interactions between R22 molecules and slit carbon wall potentials, respectively. The effects of the pore width on the effective storage values have been investigated to find the optimum pore width. At the optimum pore width, the adsorption isotherms, local density profiles and the snapshots of the fluid in the pore changing with the bulk pressure and activated site density are presented. According to the characteristics of the adsorption isotherms, the physical and chemical adsorption can be distinguished clearly generating in the pore with 0.0 and 1.0 activated sites/nm2, respectively. The effects of bulk pressure and the activated site density on the effective storage values have been simulated. As a result, the optimum pore width and reasonable operating bulk pressure for the adsorption of R22 at T = 300. 2K are recommended. In summary, molecular simulation of the adsorption processes aforementioned provide a theoretical basis for computational material design of adsorbents and optimizing operating conditions.
出处
《化学学报》
SCIE
CAS
CSCD
北大核心
2000年第6期622-626,共5页
Acta Chimica Sinica
基金
国家自然科学基金(29776004)
国家高性能计算基金(981069)资助项目
关键词
吸附等温线
Stockmayer流体
R22
活性炭孔
grand canonical ensemble, Monte Carlo simulation, adsorption isotherms, Stockmayer fluid
