Dawass Noura, Wanderley Ricardo R, Ramdin Mahinder, Moultos Othonas A, Knuutila Hanna K, Vlugt Thijs J H
Engineering Thermodynamics, Process & Energy Department, Faculty of Mechanical, Maritime and Materials Engineering, Delft University of Technology, Leeghwaterstraat 39, 2628 CB Delft, The Netherlands.
Department of Chemical Engineering, Norwegian University of Science and Technology, 7034 Trondheim, Norway.
J Chem Eng Data. 2021 Jan 14;66(1):524-534. doi: 10.1021/acs.jced.0c00771. Epub 2020 Dec 3.
Knowledge on the solubility of gases, especially carbon dioxide (CO), 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 CO 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 CO in MEG at the same temperatures and at pressures up to 10 bar. MC simulations were also used to study the solubility of methane (CH), hydrogen sulfide (HS), and nitrogen (N) 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 HS > CO > CH > N. Force field modifications may be required to improve the prediction of solubilities of gases in MEG at high pressures and low temperatures.
了解气体，特别是二氧化碳（CO）在单乙二醇（MEG）中的溶解度，对于许多工业应用（如分离过程和防止气体水合物形成）而言至关重要。在本研究中，在333.15、353.15和373.15 K的温度下，对CO在MEG中的溶解度进行了实验测量。实验数据用于验证蒙特卡罗（MC）模拟。在渗透系综中进行了连续分数组分MC模拟，以计算在相同温度和高达10 bar压力下CO在MEG中的溶解度。MC模拟还用于研究在373.15 K下甲烷（CH）、硫化氢（HS）和氮气（N）在MEG中的溶解度。在低压下，实验值和模拟值的溶解度吻合良好，但在高压下观察到了偏差。还使用MC模拟计算了亨利系数，并与实验值进行了比较。计算得出在373.15 K下气体在MEG中的溶解度顺序为HS > CO > CH > N。可能需要对力场进行修正，以改善在高压和低温下气体在MEG中溶解度的预测。
