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Low temperature adsorption of CO2 in carbonaceous wedge pores: a Monte Carlo simulation study
Adsorption ( IF 3.0 ) Pub Date : 2022-07-18 , DOI: 10.1007/s10450-022-00363-x
Xiu Liu , Allan Hua Heng Sim , Chunyan Fan

A systematic study of carbon dioxide in wedge pores under subcritical conditions were conducted with Grand Canonical Monte Carlo simulation. The effects of various factors: temperature, pore geometry (i.e., pore width, length, tilt angle and corrugation), on the formation of stepwise isotherms, were particularly investigated. The occurrence of this step-wise adsorption behaviour is correlated to the alternate packing between the commensurate and incommensurate along the pore axis direction. The steps faded with temperature, due to the adsorbates are less structured and gradually receded mainly from the wide end where the weakest potential exerted to the fluids. The number of steps on desorption branch depends on the number of junctions and domains formed. The particles accumulating at the narrow end in open wedge pore play a role analogy to the closed end. Moreover, having corrugation on the interior solid surface also results different mechanisms illustrated in the stepwise behaviour due to the change in the actual pore size distribution and the interference to the force field inside the pore.



中文翻译:

碳质楔形孔中 CO2 的低温吸附:蒙特卡罗模拟研究

采用大正则蒙特卡罗模拟对亚临界条件下楔形孔隙中的二氧化碳进行了系统研究。特别研究了温度、孔几何形状(即孔宽、长度、倾斜角和波纹)等各种因素对逐步等温线形成的影响。这种逐步吸附行为的发生与沿孔轴方向相称和不相称之间的交替堆积有关。由于被吸附物的结构较少,台阶随温度而褪色,并且主要从对流体施加最弱电势的宽端逐渐后退。解吸分支的步骤数取决于形成的结和域的数量。开口楔形孔中窄端聚集的颗粒起到类似于封闭端的作用。此外,由于实际孔径分布的变化和对孔内力场的干扰,内部固体表面上的波纹也会导致逐步行为中说明的不同机制。

更新日期:2022-07-19
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