Molecular Simulation of Benzene Adsorption in Graphitic and Amorphous Carbon Slit Pores
Molecular Simulation of Benzene Adsorption in Graphitic and Amorphous Carbon Slit Pores
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石墨和非晶碳狭缝孔中苯吸附的分子模拟
DOI：
10.1021/acs.jced.2c00063
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发表时间：
2022
影响因子：
--
通讯作者：
Gor, Gennady Y.
中科院分区：
文献类型：
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作者：
Ivanova, Ella V.;Emelianova, Alina;Khalizov, Alexei F.;Gor, Gennady Y.
大气烟尘是由有序碳（石墨）和无序碳（无定形）组成的球形颗粒的分形聚集体。多环芳烃（PAHs）在球形颗粒表面和颗粒间连接处的缩聚引起了烟尘聚集体的形态变化。我们研究了苯分子与石墨和无定形碳狭缝孔的相互作用，其中苯代表多环芳烃，狭缝孔代表烟灰聚集体中碳球之间的连接。利用大正则系综（GCMC）中的蒙特卡罗模拟计算了苯的吸附等温线，并用分子动力学模拟分析了孔内苯的流体结构。正如预期的那样，石墨碳孔和非晶碳孔中的约束导致了明显不同的吸附等温线和孔中苯的局部结构。我们还发现，使用两种不同的力场（全原子opols和考虑苯四极矩的九位点联合原子TraPPE）对苯产生相似的吸附等温线，但苯分子在孔隙中的取向不同。
Atmospheric soot consists of fractal aggregates of spherical particles, which are made of ordered (graphitic) and disordered (amorphous) carbon. Condensation of polycyclic aromatic hydrocarbons (PAHs) on the surface of spherical particles and in the junctions between these particles induces morphological changes in soot aggregates. We studied the interactions of benzene molecules with graphitic and amorphous carbon slit pores, where benzene represented PAHs and slit pores represented the junctions between carbon spheres in a soot aggregate. We used Monte Carlo simulations in the grand canonical ensemble (GCMC) to calculate benzene adsorption isotherms and molecular dynamics simulations to analyze benzene fluid structure inside the pores. As expected, confinement in graphitic and amorphous carbon pores resulted in significantly different adsorption isotherms and the local structure of benzene in the pores. We also found that using two different force fields for benzene (all-atom OPLS and a nine-site united atom TraPPE, which takes into account the quadrupole moment of benzene) produced similar adsorption isotherms, but a different orientation of benzene molecules in the pores.