College of Safety Science and Engineering, Xi’an University of Science and Technology
Xi’an Research Center of National Mine Rescue
Key Laboratory of Western Exploitation and Hazard Prevention, Ministry of Education

针对煤炭开采深度增加，瓦斯开采难度大的问题，应用模拟软件Materials Studio，微观模拟了不同温度和压力下CO2分子的吸附、扩散规律；基于分子动力学的方法模拟得到了CO2均方位移与时间的关系。结果表明：在15、25、30、35 ℃的等温吸附曲线中，CO2吸附量随温度的升高而逐渐降低，说明在低温状态下有利于CO2地质封存；CO2在煤中的自扩散系数、校正扩散系数和传递扩散系数的值均随着温度、压力的升高而增大，且在35 ℃，3.5 MPa时达到最大值。

In order to overcome the difficulty of gas mining when coal mining depth increased, the adsorption and diffusion laws of CO2 molecules at different temperatures and pressures were simulated by using the simulation software Materials Studio; the relationship between CO2 mean square displacement and time was simulated based on molecular dynamics. The results showed that in the isothermal adsorption curves of 15 ℃, 25 ℃, 30 ℃ and 35 ℃, the adsorption capacity of CO2 decreased gradually when temperature increased. It showed that CO2 was conducive to geological storage at low temperatures; the values of self-diffusion coefficient, corrected diffusion coefficient and transfer diffusion coefficient of CO2 in coal increased when temperature and pressure increased. The maximum value was reached at 35 ℃ and 3.5 MPa.

国家自然科学基金面上资助项目(51974240)

郑学召，吴朔，文虎，等. 不同温度压力下煤对CO2吸附扩散规律研究[J]. 煤矿安全，2023，54（9）：60−65

ZHENG Xuezhao, WU Shuo, WEN Hu, et al. Study on CO2 adsorption and diffusion law of coal under different temperatures and pressures[J]. Safety in Coal Mines, 2023, 54（9）: 60−65