采用分子动力学方法研究303 K时,添加正辛醇(1-octanol)的溴化锂水溶液汽液界面的微观形态、密度分布和结构性质.模拟结果表明: Li+、Br在汽液界面处解吸;正辛醇分子吸附在汽液界面并在界面处优势取向;醇分子的亲水基会尽可能多地趋向水分子,二者在界面处以氢键相互作用.同时,在非平衡条件下,采用分子动力学方法模拟了添加或未添加正辛醇的溴化锂水溶液吸收水蒸气的动态过程,发现在短时间内,部分水蒸气分子吸附在汽液界面处或到达溶液内部.
参考文献
| [1] | Hozawa M;Inoue M;Sao J et al.Marangoni Convection During Steam Absorption Into Aqueous LiBr Solution with Surfactant[J].Journal of Chemical Engineering of Japan,1991,24(02):209-214. |
| [2] | Yuan Z;Herold K E .Surface Tension of Pure Water and Aqueous Lithium Bromide with 2-Ethy-Hexanol[J].Applied Thermal Engineering,2001,21:881-897. |
| [3] | Kulankara S;Herold K et al.Surface Tension of Aquegus Lithium Bromide with Heat/Mass Transfer Enhancement Additives:the Effect of Additive Vapor Transport[J].International Journal of Refrigeration-Revue Internationale du Froid,2002,25:383-389. |
| [4] | 程文龙,陈则韶.添加剂对LiBr溶液吸收蒸汽过程中的强化机理[J].化学物理学报,2004(02):179-185. |
| [5] | 高洪涛.添加剂不同气相添加方式对溴化锂水溶液吸收水蒸气的影响[J].工程热物理学报,2008(04):549-552. |
| [6] | D. Poulikakos;S. Arcidiacono;Shigeo Maruyama .Molecular dynamics simulation in nanoscale heat transfer: A review[J].Microscale thermophysical engineering,2003(3):181-206. |
| [7] | Daiguji H;Hihara E .Molecular Dynamics Study of Water Vapor Absorption into an Aqueous Electrolyte Solution[J].Microscale Thermophysical Engineering,1999,3:151-165. |
| [8] | Hirofumi Daiguji .Molecular dynamics study of n-alcohols adsorbed on an aqueous electrolyte solution[J].The Journal of Chemical Physics,2001(3):1538-1549. |
| [9] | Van der Spoel D;Lindahl E;Hess B;Groenhof G;Mark AE;Berendsen HJC .GROMACS: Fast, flexible, and free[J].Journal of Computational Chemistry: Organic, Inorganic, Physical, Biological,2005(16):1701-1718. |
| [10] | Jorgensen W L .Optimized Intermoleeular Potential Function for Liquid Alcohols[J].Journal of Physical Chemistry,1986,90:1276-1284. |
| [11] | Matsumoto M;Kataoka Y .Study on Liquid-Vapor Interface of Water Ⅰ Simulational Results of Thermodynamic Properties and Orientational Structure[J].Journal of Chemical Physics,1988,88(05):3233-3245. |
| [12] | Humphrey W;Dalke A;Schulten K .VMD-Visual Molecular Dynamics[J].Journal of Molecular Graphics,1996,14(01):33-38. |
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