Solubility of Nitrogen in Methane, Ethane, and Mixtures of Methane and Ethane at Titan-Like Conditions: A Molecular Dynamics Study,ACS Earth and Space Chemistry

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Solubility of Nitrogen in Methane, Ethane, and Mixtures of Methane and Ethane at Titan-Like Conditions: A Molecular Dynamics Study
ACS Earth and Space Chemistry ( IF 2.9 ) Pub Date : 2020-01-21 , DOI: 10.1021/acsearthspacechem.9b00289
Pradeep Kumar _{1,

2} , Vincent F. Chevrier ₂

Affiliation

We have studied the temperature dependence of the solubility of nitrogen in methane, ethane, and mixtures of methane and ethane using vapor–liquid equilibrium simulations of binary and ternary mixtures of nitrogen, methane, and ethane for a range of temperatures between 90 and 110 K at a pressure of 1.5 atm, thermodynamic conditions that may exist on the Saturn’s giant moon, Titan. We find that (i) the solubility of nitrogen in both methane and ethane decreases with increasing temperature; (ii) the solubility of nitrogen in methane is much larger compared to that in ethane at low temperatures, and (iii) solubility of nitrogen in a ternary mixture of methane, ethane, and nitrogen increases upon increasing the mole fraction of methane. Our results are in quantitative agreement with the recent experimental measurement of the solubility of nitrogen in methane, ethane, and a mixture of methane and ethane. Furthermore, we find a strong temperature-dependent surface adsorption of nitrogen at the nitrogen–hydrocarbon interface, previously unknown. We have also investigated surface tension of the gas–liquid interface and find that it decreases upon decreasing the temperature below 100 K for both nitrogen–methane and nitrogen–ethane binary systems. Moreover, we find that the interfacial layer of adsorbed nitrogen and ethane shows a preferential orientational ordering at the interface.

中文翻译：

类似于泰坦条件下氮在甲烷，乙烷中的溶解度以及甲烷与乙烷的混合物的分子动力学研究

我们使用氮气，甲烷和乙烷的二元和三元混合物在90至110 K之间的温度范围内的气液平衡模拟，研究了氮气在甲烷，乙烷和甲烷与乙烷的混合物中的溶解度与温度的关系。在1.5 atm的压力下，土星巨型卫星Titan可能存在热力学条件。我们发现（i）氮气在甲烷和乙烷中的溶解度均随温度升高而降低；（ii）与低温下的乙烷相比，氮在甲烷中的溶解度要大得多，并且（iii）随着甲烷的摩尔分数增加，氮在甲烷，乙烷和氮的三元混合物中的溶解度会增加。我们的结果与氮气在甲烷，乙烷以及甲烷和乙烷的混合物中的溶解度的最新实验测量结果定量一致。此外，我们发现以前未知的氮-烃界面强烈依赖于温度的氮表面吸附。我们还研究了气-液界面的表面张力，发现对于氮-甲烷和氮-乙烷二元体系，当温度降低到100 K以下时，表面张力就会降低。此外，我们发现吸附的氮和乙烷的界面层在界面处表现出优先的取向顺序。我们还研究了气-液界面的表面张力，发现对于氮-甲烷和氮-乙烷二元体系，当温度降低到100 K以下时，表面张力就会降低。此外，我们发现吸附的氮和乙烷的界面层在界面处表现出优先的取向顺序。我们还研究了气-液界面的表面张力，发现对于氮-甲烷和氮-乙烷二元体系，当温度降低到100 K以下时，表面张力就会降低。此外，我们发现吸附的氮和乙烷的界面层在界面处表现出优先的取向顺序。

更新日期：2020-01-22

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