This study investigated the efficiency of various absorbents in the gas-sweetening process for removing corrosive acidic gases, specifically hydrogen sulfide (H₂S) and carbon dioxide (CO₂), from natural gas. The study used molecular dynamics simulations to investigate how well MEA, DEA, MDEA, and PC work as absorbents in various heat flux (HF) situations. The simulations demonstrated that all absorbents reached equilibrium within 10 ns, with potential and total energies stabilizing at 10.45 and 11.50 kcal/mol, respectively. The absorption efficiencies were 88.28 % for MEA, 81.06 % for DEA, 73.25 % for MDEA, and 64.11 % for PC, highlighting MEA as the most effective and PC as the least. MEA had an interaction energy of −131.58 kcal/mol, DEA had an interaction energy of −115.63 kcal/mol, MDEA had an interaction energy of −121.38 kcal/mol, and PC had an interaction energy of −73.09 kcal/mol. Increasing the external HF from 0.001 to 0.005 W/m enhanced the absorption rate of H₂S and CO₂ from 89.26 % to 95.18 % and increased interaction energy from −146.31 to −159.38 kcal/mol. These findings provided insights into optimizing gas-sweetening processes and selecting effective absorbents.

中文翻译：

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使用分子动力学模拟研究吸收剂材料和热通量在天然气脱硫过程中的影响


本研究调查了气体脱硫过程中各种吸收剂从天然气中去除腐蚀性酸性气体，特别是硫化氢 (H2S) 和二氧化碳 (CO2) 的效率。该研究使用分子动力学模拟来研究 MEA、DEA、MDEA 和 PC 在各种热通量 (HF) 情况下作为吸收剂的效果。模拟表明，所有吸收剂在 10 ns 内达到平衡，势能和总能分别稳定在 10.45 和 11.50 kcal/mol。 MEA 的吸收效率为 88.28%，DEA 为 81.06%，MDEA 为 73.25%，PC 为 64.11%，其中 MEA 最有效，PC 最差。 MEA的相互作用能为-131.58 kcal/mol，DEA的相互作用能为-115.63 kcal/mol，MDEA的相互作用能为-121.38 kcal/mol，PC的相互作用能为-73.09 kcal/mol。将外部 HF 从 0.001 W/m 增加到 0.005 W/m 将 H2S 和 CO2 的吸收率从 89.26 % 提高到 95.18 %，相互作用能从 -146.31 kcal/mol 增加到 -159.38 kcal/mol。这些发现为优化气体脱硫工艺和选择有效吸收剂提供了见解。