Knowledge on the solubility of gases, especially carbon dioxide (CO₂), in monoethylene glycol (MEG) is relevant for a number of industrial applications such as separation processes and gas hydrate prevention. In this study, the solubility of CO₂ in MEG was measured experimentally at temperatures of 333.15, 353.15, and 373.15 K. Experimental data were used to validate Monte Carlo (MC) simulations. Continuous fractional component MC simulations in the osmotic ensemble were performed to compute the solubility of CO₂ in MEG at the same temperatures and at pressures up to 10 bar. MC simulations were also used to study the solubility of methane (CH₄), hydrogen sulfide (H₂S), and nitrogen (N₂) in MEG at 373.15 K. Solubilities from experiments and simulations are in good agreement at low pressures, but deviations were observed at high pressures. Henry coefficients were also computed using MC simulations and compared to experimental values. The order of solubilities of the gases in MEG at 373.15 K was computed as H₂S > CO₂ > CH₄ > N₂. Force field modifications may be required to improve the prediction of solubilities of gases in MEG at high pressures and low temperatures.

中文翻译：

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二氧化碳，硫化氢，甲烷和氮气在单乙二醇中的溶解度；实验与分子模拟

有关气体，尤其是二氧化碳（CO ₂）在单乙二醇（MEG）中的溶解度的知识与许多工业应用（例如分离过程和防止气体水合物）有关。在这项研究中，通过实验在333.15、353.15和373.15 K的温度下测量了CO ₂在MEG中的溶解度。实验数据用于验证Monte Carlo（MC）模拟。在渗透系统中进行连续的分数组分MC模拟，以计算在相同的温度和最高10 bar的压力下CO ₂在MEG中的溶解度。MC模拟还用于研究甲烷（CH ₄），硫化氢（H ₂ S）和氮（N ₂）在373.15 K的MEG中进行。实验和模拟的溶解度在低压下非常吻合，但在高压下却观察到偏差。还使用MC模拟计算了亨利系数，并将其与实验值进行了比较。气体在MEG中在373.15 K时的溶解度顺序为H ₂ S> CO ₂ > CH ₄ > N ₂。可能需要对力场进行修改，以改善对MEG在高压和低温下气体溶解度的预测。