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首页> 外文期刊>ACS Omega >Molecular Simulation Study on Adsorption and Diffusion Behaviors of CO2/N2 in Lignite
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Molecular Simulation Study on Adsorption and Diffusion Behaviors of CO2/N2 in Lignite

机译：褐煤中CO2 / N2的吸附和扩散行为的分子模拟研究

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Understanding the adsorption and diffusion of CO_(2) and N_(2) in lignite at high temperature is of great significance for fire prevention and control. Considering the influence of temperature on coal structure, molecular structure models of lignite at 298.15, 323.15, 423.15, and 523.15 K were constructed by molecular mechanics and dynamics, and grand canonical Monte Carlo molecular simulation was conducted for single-component and two-component systems under different temperatures, pressures, and gas ratios. The adsorption capacity was positively correlated with the pressure and molar ratio of CO_(2) but negatively correlated with the temperature. The adsorption amount of CO_(2) (1.060 mmol/g) was generally larger than that of N_(2) (0.069 mmol/g), showing a greater selectivity. However, CO_(2) was more sensitive to temperature, and the adsorption amount decreased faster with the increase in temperature. At high temperature, the adsorption amount of CO_(2) and N_(2) is basically equal, both of which are at a low level. The CO_(2) isosteric heat of adsorption (7.46–8.84 kcal/mol) varies significantly with temperature. The interaction energy is consistent with the change trend of adsorption quantity, and van der Waals energy plays a dominant role in adsorption. Injecting CO_(2) and N_(2) at the high temperature stage has a poor extinguishing effect, which can only dilute oxygen content and exchange heat, and the advantage of CO_(2) will be lost. It may be more effective using liquid nitrogen which has the properties of low temperature and high specific heat capacity. The results are of great significance to improve the efficiency of fire prevention and suppression in underground coal mines.
机译：理解褐煤中CO_（2）和N_（2）的吸附和扩散在高温下对防火和控制具有重要意义。考虑到温度对煤炭结构的影响，通过分子力学和动力学构建了298.15,323.15,423.15和523.15k的褐煤的分子结构模型，并对单组分和双组分系统进行大规范蒙特卡罗分子模拟在不同的温度下，压力和气体比率下。吸附容量与CO_（2）的压力和摩尔比呈正相关，但与温度呈负相关。 CO_（2）（1.060mmol / g）的吸附量通常大于N_（2）（0.069mmol / g）的吸附量，显示出更大的选择性。然而，CO_（2）对温度更敏感，吸附量随温度的增加而越来越快。在高温下，CO_（2）和N_（2）的吸附量基本相等，两者均处于低水平。 CO_（2）吸附的圆锥热量（7.46-8.84kcal / mol）随温度而变化显着变化。相互作用能量与吸附量的变化趋势一致，van der Waals能量在吸附中起着显着作用。在高温阶段注入CO_（2）和N_（2）具有较差的灭火效果，其只能稀释氧含量和交换热量，并且CO_（2）的优点将丢失。使用具有低温和高比热容量的液氮更有效。结果对提高地下煤矿的防火和抑制效率具有重要意义。

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