摘要：The solubilities of water in various hydrocarbons are usually needed to assess the water content in oil products. Because the solubilities of water in hydrocarbons are very small, which usually leads to large deviations in experiments, and because we have trouble carrying out experiments on bulk hydrocarbons, it is necessary to develop a more convenient molecular simulation approach to predict the solubility. In this paper, COSMO-RS, a statistical thermodynamic method based on quantum chemistry, has been employed to obtain the solubilities of water in n-alkanes, alkylcyclohexanes, alkylbenzenes and 1-alkenes by calculating the difference of the thermodynamic properties during the dissolution process. The predictions of COSMO-RS were compared with the experimental data, as well as those of API correlations and the Tsonopoulos correlation. The results indicate that COSMO-RS can better predict the trends of the solubility with high accuracy, where the deviations are within +/- 29.41%. The characteristics of the solubilities of water in various hydrocarbons are interpreted systemically, especially for the influence of carbon number, CN. It particularly focuses on the non-monotonicity of the solubility curves of water in n-alkanes with the increase of CN. In addition, the effect of temperature on the characteristic of solubility is simultaneously investigated. Graphic Abstract [GRAPHICS] .

关键字：COSMO-RS Solubility Water Hydrocarbons Dissolution mechanism

ISSN号：0095-9782

卷、期、页：卷: 49 期: 3 页: 365-382

发表日期：2020-03-01

影响因子：1.272700

期刊分区（SCI为中科院分区）：四区

收录情况：SCIE（科学引文索引网络版）

发表期刊名称：JOURNAL OF SOLUTION CHEMISTRY

参与作者：王敏,濮晰运

通讯作者：常荷花,钟帆

第一作者：曹睿,刘艳升

论文类型：期刊论文

论文概要：常荷花,钟帆,曹睿,刘艳升,王敏,濮晰运，Prediction of the Solubilities of Water in Hydrocarbons with COSMO-RS and Interpretation of the Solubility Characteristics，JOURNAL OF SOLUTION CHEMISTRY，2020，卷: 49 期: 3 页: 365-382

论文题目：Prediction of the Solubilities of Water in Hydrocarbons with COSMO-RS and Interpretation of the Solubility Characteristics