煤炭转化2024，Vol.47Issue(4)：1-10,10.DOI:10.19726/j.cnki.ebcc.202404001
构造煤结构缺陷对硫化氢吸附及扩散特性的影响
Influence of structural defects of tectonically deformed coal on adsorption and diffusion characteristics of hydrogen sulfide
摘要
Abstract
Investigating the impact of structural defects in tectonically deformed coal on the adsorption and diffusion characteristics of hydrogen sulfide(H2S)is crucial for understanding and improving mine safety.Utilizing molecular dynamics simulation,models of the initial aro-matic layers(CS),boundary-like(SW)defects,single vacancy(SV)defects,double vacancy(DV)defects,and multiple vacancy(MV1 and MV2)defects were constructed to systematically study the influence of structural defects on the adsorption and diffusion of H2S.The results show that the adsorption capacity of H2S is positively correlated with the porosity of the coal matrix,and there are variations in the saturated adsorption capacity of H2S among different configura-tions,with the largest in the DV configuration and the smallest in the CS configuration.Addi-tionally,H2S molecules are uniformly distributed in the CS configuration,while in defect configura-tions,H2S molecules preferentially adsorb around the defect sites,indicating that coal structural defects enhance H2S adsorption.At temperatures of 298.15 K,308.15 K,and 318.15 K,the diffusion coefficients and activation energies of H2S in various defect configurations are greater than those in the CS configuration,suggesting that H2S diffuses more easily in coal with various defect configurations.关键词
硫化氢/缺陷构型/吸附特性/扩散特性/分子模拟Key words
hydrogen sulfide/defect configuration/adsorption characteristics/diffusion characteristics/molecular simulation分类
化学化工引用本文复制引用
李金雨,李懿欣,白刚,赵洪宝,纪和,王月然,丁姝慧..构造煤结构缺陷对硫化氢吸附及扩散特性的影响[J].煤炭转化,2024,47(4):1-10,10.基金项目
国家自然科学基金项目(52304086,52274204,52104195)和中国科学技术协会青年人才托举工程项目(20220NRCO01). （52304086,52274204,52104195）
