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

作　　者：李金雨 李懿欣[1] 白刚 赵洪宝[3] 纪和[1] 王月然 丁姝慧 LI Jinyu;LI Yixin;BAI Gang;ZHAO Hongbao;JI He;WANG Yueran;DING Shuhui(College of Safety Science and Engineering,Liaoning Technical University,125105 Huludao,China;Key Laboratory of Mine Thermodynamic Disasters and Control of Ministry of Education(Liaoning Technical University),125105 Huludao,China;School of Energy and Mining Engineering,China University of Mining and Technology-Beijing,100083 Beijing,China)

机构地区：[1]辽宁工程技术大学安全科学与工程学院,辽宁葫芦岛125105 [2]矿山热动力灾害与防治教育部重点实验室(辽宁工程技术大学),辽宁葫芦岛125105 [3]中国矿业大学(北京)能源与矿业学院,北京100083

出　　处：《煤炭转化》2024年第4期1-10,共10页Coal Conversion

基　　金：国家自然科学基金项目(52304086,52274204,52104195);中国科学技术协会青年人才托举工程项目(20220NRCO01)。

摘　　要：探究构造煤结构缺陷对煤中H_(2)S吸附和扩散特性的影响效应,对于理解和改善煤矿安全具有重要意义。通过分子模拟技术,构建了初始芳香片层(CS)模型、边界类(SW)缺陷模型、单空位(SV)缺陷模型、双空位(DV)缺陷模型和多空位(MV1和MV2)缺陷模型,研究了缺陷构型对H_(2)S吸附和扩散的影响。结果表明:H_(2)S吸附量与煤体孔隙率呈正相关,不同构型中H_(2)S饱和吸附量存在差异,在DV缺陷构型中最大,在CS构型中最小,且CS构型中吸附的H_(2)S分子分布均匀,缺陷构型中H_(2)S分子优先吸附在对应的缺陷位置周围,煤体结构缺陷的存在更有利于H_(2)S的吸附。在温度为298.15 K,308.15 K和318.15 K条件下,H_(2)S在不同缺陷构型中的扩散系数和扩散活化能均大于在CS构型中的扩散系数和扩散活化能,H_(2)S在不同缺陷构型煤中更容易扩散。Investigating the impact of structural defects in tectonically deformed coal on the adsorption and diffusion characteristics of hydrogen sulfide(H_(2)S) is crucial for understanding and improving mine safety.Utilizing molecular dynamics simulation,models of the initial aromatic 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 H_(2)S.The results show that the adsorption capacity of H_(2)S is positively correlated with the porosity of the coal matrix,and there are variations in the saturated adsorption capacity of H_(2)S among different configurations,with the largest in the DV configuration and the smallest in the CS configuration.Additionally,H_(2)S molecules are uniformly distributed in the CS configuration,while in defect configurations,H_(2)S molecules preferentially adsorb around the defect sites,indicating that coal structural defects enhance H_(2)S adsorption.At temperatures of 298.15 K,308.15 K,and 318.15 K,the diffusion coefficients and activation energies of H_(2)S in various defect configurations are greater than those in the CS configuration,suggesting that H_(2)S 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 

分 类 号：TQ530[化学工程—煤化学工程]