School of Chemistry and Chemical Engineering, Shandong University, Jinan 250014, China.
Valiant Corporation Limited, 11 Wuzhishan Rd., YEDA, Yantai 264006, China.
Molecules. 2023 Jun 7;28(12):4627. doi: 10.3390/molecules28124627.
In this study, grand canonical Monte Carlo simulations (GCMC) and molecular dynamics simulations (MD) were used to construct models of activated carbon with hydroxyl-modified hexachlorobenzene basic unit contents of 0%, 12.5%, 25%, 35% and 50%. The mechanism of adsorption of carbon disulfide (CS) by hydroxyl-modified activated carbon was then studied. It is found that the introduction of hydroxyl functional groups will improve the adsorption capacity of activated carbon for carbon disulfide. As far as the simulation results are concerned, the activated carbon model containing 25% hydroxyl modified activated carbon basic units has the best adsorption performance for carbon disulfide molecules at 318 K and atmospheric pressure. At the same time, the changes in the porosity, accessible surface area of the solvent, ultimate diameter and maximum pore diameter of the activated carbon model also led to great differences in the diffusion coefficient of carbon disulfide molecules in different hydroxyl-modified activated carbons. However, the same adsorption heat and temperature had little effect on the adsorption of carbon disulfide molecules.
在这项研究中，我们使用巨正则蒙特卡罗模拟（GCMC）和分子动力学模拟（MD）构建了羟基改性六氯苯基本单元含量分别为 0%、12.5%、25%、35%和 50%的活性炭模型，研究了羟基改性活性炭吸附二硫化碳的机理。结果表明，引入羟基官能团会提高活性炭对二硫化碳的吸附能力。就模拟结果而言，在 318K 和常压下，含 25%羟基改性活性炭基本单元的活性炭模型对二硫化碳分子具有最佳的吸附性能。同时，活性炭模型的孔隙率、溶剂可及表面积、最终直径和最大孔径的变化也导致二硫化碳分子在不同羟基改性活性炭中的扩散系数存在很大差异。然而，相同的吸附热和温度对二硫化碳分子的吸附影响不大。
