摘要
为了明确水对煤吸附CH_(4)和CO_(2)的影响,采用巨正则系统Monte Carlo方法模拟不同含水率条件下煤对CH_(4)和CO_(2)的吸附行为。结果表明,CH_(4)和CO_(2)在煤分子中的吸附量与含水率呈负相关关系。CH_(4)和CO_(2)的平均吸附热与含水率呈先减小后增大的关系,且H_(2)O对CO_(2)的影响强于CH_(4)。随着水分的增加,吸附能绝对值整体增大,水团簇的高电位更倾向于吸引CO_(2)分子。CH_(4)和CO_(2)的整体吸附熵与含水率呈负相关。对比不同含水率下吸附熵拟合曲线的斜率可知,在3%含水率下,CO_(2)主要置换孔隙中的CH_(4)分子。
To further clarify the impact of water on coal adsorption of CH_(4) and CO_(2),the Monte Carlo method was used to simulate the adsorption behavior of coal on CH_(4) and CO_(2) under different water-bearing content conditions.The results show that the adsorption capacity of CH_(4) and CO_(2) in coal molecules is negatively correlated with water-bearing content.The average adsorption heat and water-bearing content of CH_(4) and CO_(2) first decreases and then increases,and the effect of H_(2O) on CO_(2) is stronger than that on CH_4.As the water content increases,the absolute value of the adsorption energy increases overall,and the high potential of water clusters is more inclined to attract CO_(2) molecules.The overall adsorption entropy of CH_(4) and CO_(2) is negatively correlated with water-bearing content.By comparing the slope of the fitted curve of adsorption entropy at different water-bearing contents,it can be seen that at the water-bearing content of 3%,CO_(2) mainly displaces CH_(4) molecules in the pores.
作者
孙鹏飞
舒煜华
李巍
SUN Pengfei;SHU Yuhua;LI Wei(Shaanxi Linbei Coal Industry Development Co.,Ltd.,Baoji 721505,China)
出处
《陕西煤炭》
2024年第7期49-52,62,共5页
Shaanxi Coal
关键词
蒙特卡洛
分子动力学
含水率
吸附
吸附熵
Monte carlo
molecular dynamics
waterbearing content
adsorption
adsorption entropy
