【摘要】 为了研究二氧化碳在高岭石孔隙中的吸附行为,应用Materials Studio软件,通过巨正则蒙特卡洛和分子动力学模拟方法,对2 nm、5 nm以及8 nm的高岭石孔隙在0.25 km到2.5 km范围内每间隔为0.25 km的埋深下对于二氧化碳的吸附作用进行了研究。研究结果为:随着高岭石孔径的增大,二氧化碳的吸附量增大,等量吸附热减小,而随着埋深的增大,二氧化碳的吸附量以及等量吸附热减小,吸附量和等量吸附热在埋深为0.75 km时达到最大。等量吸附热均小于42 kJ/moL,表明二氧化碳在高岭石孔隙中的吸附为物理吸附。二氧化碳分子在靠近壁面的位置出现三个吸附峰,由靠近壁面的位置往孔隙内部分别是主要吸附层、次要吸附层以及游离层。更多还原

【Abstract】 In order to study the adsorption behavior of carbon dioxide in kaolinite pores,the adsorption of carbon dioxide in kaolinite pores of 2 nm,5 nm and 8 nm was studied by using the macrocanonical Monte Carlo method and molecular dynamics simulation method with the aid of Materials Studio software at the buried depths of 0.25 km,0.5 km,0.75 km,1 km,1.25 km,1.5 km,1.75 km,2 km,2.25 km,2.5 km.The results show that with the increase of kaolinite pore size,the adsorption capacity of carbon dioxide increases,and the adsorption heat decreases.With the increase of buried depth,the adsorption capacity and the adsorption heat of carbon dioxide decrease.The adsorption capacity and the adsorption heat of carbon dioxide reach the maximum when the buried depth is 1 km..The adsorption heat is less than 42 kJ.mol-1,indicating that the adsorption of carbon dioxide in the pores of kaolinite is physical adsorption.There are three adsorption peaks near the wall of carbon dioxide molecule,from the position near the wall to the inside of the pore are the main adsorption layer,the secondary adsorption layer and the free layer.更多还原