CO_2/CH_4在活性炭上吸附与分离的分子模拟

Molecule simulation of CO_2/CH_4 adsorption and separation in activated carbons

Monte Carlo模拟(GCMC)研究了CO2和CH4在活性炭中的吸附情况。氢气和二氧化碳分子被模拟作Ken-nard-Jones球体,活性炭用一个裂缝气孔模型代替。研究了压力、温度、孔径活性炭对CO2(以CH4为基准)的选择性的影响。结果表明,低压、低温、孔径越小,选择性越大,即对分离CO2和CH4有利;233 K、孔径为2.29 nm以及低压下选择性达到10,此时分离效果较好。

Grand canonical Monte Carlo simulations（GCMC） are carried out to investigate the adsorption of carbon dioxide and methane in activated carbons.In the simulations,both hydrogen and carbon dioxide molecules are modeled as Kennard-Jones spheres,and the activated carbons are represented by a slit-pore model.The paper studied the impact of temperatures,pore sizes,and pressure to the selectivity.At the conditions of low pressure,low temperature,small pore size,and the large bulk mole fraction activated carbons has a good efficiency for the separation of carbon dioxide and methane.At T=233 K,H=2.29 nm,and the low pressure the selectivity achieves 10,namely efficiency of the separation of carbon dioxide and methane is better.