College of Safety Science and Engineering, Liaoning Technical University
Key Laboratory of Mine Thermodynamic Disasters and Control of Ministry of Education (Liaoning Technical University)
School of Energy and Mining Engineering, China University of Mining and Technology-Beijing

探究构造煤结构缺陷对煤中H2S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H2S吸附和扩散的影响。结果表明:H2S吸附量与煤体孔隙率呈正相关,不同构型中H2S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H2S分子分布均匀,缺陷构型中H2S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H2S的吸附。在温度为298.15K,308.15K和318.15K条件下,H2S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,H2S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 (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.

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).

李金雨,李懿欣,白 刚,等.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

LI Jinyu,LI Yixin,BAI Gang,et al.Influence of structural defects of tectonically deformed coal on adsorption and diffusion characteristics of hydrogen sulfide[J].Coal Conversion,2024,47(4):1-10