甲烷在高岭石狭缝中吸附的分子模拟
Molecular Simulation of Methane Adsorption in Kaolinite Slit
投稿时间:2017-09-15  修订日期:2017-10-13
DOI:
中文关键词:  甲烷  高岭石狭缝  吸附  缝宽  埋深
英文关键词:methane  kaolinite slit  adsorption  slit width  buried depth
基金项目:
作者单位E-mail
张雅怡 太原理工大学 243743120@qq.com 
房晓红 太原理工大学 2583239856@qq.com 
曾凡桂   
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中文摘要:
      为了探究页岩储层中粘土矿物对甲烷的吸附机理,通过巨正则蒙特卡洛及分子动力学模拟方法,采用Materials Studio 软件计算了缝宽为2、5、8 nm的高岭石狭缝在埋深为1、2、3、4、5 km的储层环境中对甲烷的吸附作用。结果表明:随着缝宽的增大,甲烷的绝对吸附量增大,等量吸附热减小;随着埋深的增大,甲烷的绝对吸附量和等量吸附热均先增大后减小,4 km时最大。且等量吸附热介于7 ~ 12 kJ·mol-1之间,小于42 kJ·mol-1,表明是物理吸附。甲烷沿垂直于高岭石壁面的方向出现吸附分层的现象,靠近壁面的为主要吸附层,然后依次是次要吸附层和游离层,三个吸附层的自扩散系数依次增大。
英文摘要:
      In order to explore the adsorption mechanism of methane in clay minerals under shale reservoirs, the grand canonical Monte Carlo and molecular dynamics simulation method was used to calculate the adsorption of methane in kaolinite slit with 2、5、8 nm slit width under the shale reservoirs whose buried depth was 1、2、3、4、5 km by using Materials Studio simulation software.The results indicate that as the slit width increases, the absolute adsorption quantity of methane increases and isosteric adsorption heat decreases; As the buried depth increases, both absolute adsorption quantity and isosteric adsorption heat of methane increase at first, then decrease, and they reach the maximum value when the buried depth is 4 km. Isosteric adsorption heat of methane is between 7 ~ 12 kJ·mol-1, which is less than 42 kJ·mol-1, indicating that the adsorption is physical adsorption. Along the direction perpendicular to kaolinite wall, the adsorbed methane is layered. The layer that is adjacent to kaolinite wall is the main adsorption layer, the next is the secondary adsorption layer and then is the free layer. The order of self-diffusion coefficient of three adsorption layers is: main adsorption layer < secondary adsorption layer < free layer.
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