构造煤结构缺陷对硫化氢吸附及扩散特性的影响OA北大核心CSTPCD

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.