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Computational study of the effect of functionalization on natural gas components separation and adsorption in NUM-3a MOF.
Journal of Molecular Graphics and Modelling ( IF 2.9 ) Pub Date : 2020-09-02 , DOI: 10.1016/j.jmgm.2020.107731
Azita Amouzad Khalili 1 , Saeid Yeganegi 1
Affiliation  

The upgrading of natural gas on the pristine and functionalized NUM-3a -X (X = -Cl, –NH2, –F) were studied using Monte Carlo simulations in the grand canonical ensemble (GCMC). The equilibrium structures of the functionalized NUM-3a-X were found and confirmed by the quantum mechanical DFT methods. At first, the adsorptions of the components of the natural gas, CH4, CO2, H2S and N2 as pure gases in the pristine MOF were calculated, utilizing the common force fields for the MOFs and compared with the available experimental data to find out the best performing ones for the simulation of adsorption of the studied gases. Based on the obtained results, NUM-3a -Cl showed the highest uptake for the pure gases. Also, we found that the adsorption of CO2 on NUM-3a -X (X = -Cl, –NH2, –F) is higher than that of other gases. Furthermore, our GCMC simulations revealed that the inclusion of functional groups increases the CO2 selectivity in binary mixtures. In addition, the selectivity of NUM-3a-Cl for CO2 was found to be higher than that the other studied MOFs. The simulated CO2 selectivity were in the order of CO2/N2 > CO2/CH4. Our results indicated that the inclusion of electron withdrawing functional groups can enhance the performance of a MOF for CO2 separation applications. In addition, the isosteric heats of adsorption and Henry’s law coefficients were studied.



中文翻译:

NUM-3a MOF中功能化对天然气组分分离和吸附影响的计算研究。

使用大正则合奏(GCMC)中的蒙特卡罗模拟研究了原始和功能化NUM-3a -X(X = -Cl,-NH 2,-F)上天然气的提质。通过量子力学DFT方法发现并确认了功能化NUM-3a-X的平衡结构。首先,天然气中CH 4,CO 2,H 2 S和N 2的组分的吸附由于利用原始MOF的共同力场计算了原始MOF中的纯净气体,并与可用的实验数据进行比较,以找出表现最佳的模拟吸附气体的气体。根据获得的结果,NUM-3a -Cl对纯气体的吸收最高。另外,我们发现NUM-3a -X(X = -Cl,-NH 2,-F)上的CO 2吸附高于其他气体。此外,我们的GCMC模拟结果表明,官能团的加入会增加二元混合物中CO 2的选择性。另外,发现NUM-3a-Cl对CO 2的选择性高于其他研究的MOF。模拟的CO 2选择性依次为CO 2 / N 2  > CO 2 / CH 4。我们的结果表明,包含吸电子官能团可以增强MOF在CO 2分离应用中的性能。此外,还研究了等规吸附热和亨利定律系数。

更新日期:2020-09-12
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