Abstract

Molecular simulations of CH₄/CO₂ competitive adsorption in moisture coals are carried out. The synergistic effect of micropore walls has a significant impact on the spatial distribution of adsorbates. Water molecules in micropores can prevent CO₂ and CH₄ from smoothly diffusing and adsorbing in the pore. The micropore is more favorable to the advantage of CO₂ in the competitive adsorption. The variation of excess adsorption capacity is related to the density difference between adsorbed phase and free phase. Relative to CH₄ density, CO₂ density is easier to affect the variation trend of adsorption capacity in the competitive adsorption.

中文翻译：

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湿煤中CH 4和CO 2竞争吸附的分子模拟

摘要

对湿煤中CH ₄ / CO ₂竞争性吸附进行了分子模拟。微孔壁的协同作用对被吸附物的空间分布有重大影响。微孔中的水分子可防止CO ₂和CH ₄在孔中顺利扩散和吸附。微孔更有利于CO ₂在竞争性吸附中的优势。过量吸附容量的变化与被吸附相和自由相之间的密度差有关。相对于CH ₄密度，CO ₂密度更容易影响竞争性吸附过程中吸附能力的变化趋势。