利用二维变阱宽方阱链流体分子热力学模型计算吸附等温线

Calculating adsorption isotherm using molecular thermodynamic model for two-dimensional square-well chain fluid with variable range

以二维硬碟流体为参考,借助现代分子热力学研究方法建立了一个二维变阱宽方阱链流体的分子热力学模型(SWCF-VR-2D),并将建立的模型用于气体在固体界面吸附的关联计算中,获得了相应吸附质和吸附剂的模型参数。发现模型能满意再现氮气、甲烷、乙烷、乙烯等气体在硅胶、活性炭、沸石、金属有机骨架(MOF)等不同固体界面上的吸附等温线,总的平均绝对偏差为3.42%,其中能量参数εw反映了吸附剂与吸附质之间的相互作用大小。

Based on two-dimensional hard disk fluid,a molecular thermodynamic model for a two-dimensional square-well chain fluid with variable range(SWCF-VR-2D) was established with the help of modern molecular thermodynamic research methods.The established model is used in the correlation calculation of gas adsorption at the solid interface,and the model parameters of the corresponding adsorbate and adsorbent are obtained.It is found that the model can reproduce the adsorption isotherms of nitrogen,methane,ethane,ethylene at different solid interfaces,such as silica gel,activated carbon,zeolite and metal organic framework (MOF),with a total average absolute deviation of 3.42%.The energy parameter εw reflects the interaction between the adsorbate and the adsorbent.