The emission of CO₂-rich industrial waste gas (CO₂-rich IWG) poses a huge challenge to environmental protection. If the CO₂-rich IWG could be used directly or after simple treatment for underground storage and replacement, then clean utilization of CO₂-rich IWG will certainly be promoted. In this paper, the feasibility of CO₂-rich IWG for underground storage and replacement in carbonate gas reservoirs was studied from the perspective of gas adsorption characteristics. Firstly, the reliability of the molecular model was verified by fitting Monte Carlo simulation data of four representative gases with isothermal adsorption experimental data. Then, molecular dynamics simulation was used to study the adsorption mechanism of various components on the calcite surface in CO₂-rich IWG. Finally, the competitive adsorption mechanism between CO₂-rich IWG and methane, and the multi-component competitive mechanism between dominant gases are studied. The results show that the adsorption capacity of each component on calcite surface is HF > CO₂>SO₂>H₂S > NO₂>CH₄>CO. Hydrogen bond and electrostatic force are the main adsorption forces of HF. The electrostatic force between negatively charged atoms in the molecule and Ca²⁺ is the main adsorption force for CO₂, SO₂ and H₂S. The weak van der Waals force is the main adsorption force for NO₂, CH₄ and CO. In the competitive systems, the absolute adsorption capacity of CO₂-rich IWG is reduced by 25–50% compared with single component adsorption. However, in the competitive adsorption systems of HF/CH₄, CO₂/CH₄, H₂S/CH₄ and SO₂/CH₄, the relative adsorption capacity of the four industrial waste gases to methane is increased by 9 times, 5.5 times, 4 times and 3.75 times as compared with the non-competitive ones. In the competitive adsorption systems of HF/CH₄, CO₂/CH₄, H₂S/CH₄, and SO₂/CH₄ the negatively charged atoms are more likely to combine with Ca²⁺ to generate strong electrostatic attraction, while generating electrostatic repulsion to the negatively charged C atoms in CH₄, leading to the weakening or even disappearance of CH₄ adsorption. Therefore, CO₂-rich IWG has a good application prospect in carbonate gas reservoirs, but the CO and NO₂ should be removed before use.

_{富含CO 2}的工业废气（CO ₂ -rich IWG）的排放对环境保护提出了巨大的挑战。如果富含CO ₂的IWG能够直接使用或经过简单处理后用于地下储存和置换，则必将促进富含CO ₂的IWG的清洁利用。在本文中，CO _{2的可行性}从气体吸附特征的角度研究了碳酸盐岩气藏地下储存和置换的富集水IWG。首先，将四种代表性气体的蒙特卡罗模拟数据与等温吸附实验数据拟合，验证了分子模型的可靠性。_{然后，利用分子动力学模拟研究了富含CO 2}的IWG中方解石表面各组分的吸附机理。_{最后，研究了富含CO 2}的IWG与甲烷的竞争吸附机制，以及优势气体之间的多组分竞争机制。结果表明，方解石表面各组分的吸附能力为HF > CO ₂ >SO ₂ >H ₂S > NO ₂ >CH ₄ >CO。氢键和静电力是 HF 的主要吸附力。分子中带负电荷的原子与Ca ²⁺之间的静电力是对CO ₂、SO ₂和H ₂ S的主要吸附力。弱范德华力是对NO ₂、CH ₄和CO的主要吸附力。在竞争体系中，富CO ₂的IWG的绝对吸附量与单组分吸附相比降低了25-50%。然而，在HF/CH ₄、CO ₂ /CH ₄、H _{2的竞争吸附系统中}S/CH ₄和SO ₂ /CH ₄，四种工业废气对甲烷的相对吸附量比非竞争产品分别提高了9倍、5.5倍、4倍和3.75倍。在HF/CH ₄、CO ₂ /CH ₄、H ₂ S/CH ₄和SO ₂ /CH ₄的竞争吸附体系中，带负电荷的原子更容易与Ca ²⁺结合产生强静电吸引力，而对CH ₄中带负电的C原子产生静电排斥，导致CH的减弱甚至消失₄吸附。因此，富含CO ₂的IWG在碳酸盐岩气藏中具有良好的应用前景，但在使用前应去除CO和NO _{2 。}