Miscibility at the immiscible liquid/liquid interface: A molecular dynamics study of thermodynamics and mechanism.
作者： John J. Karnes , Ilan Benjamin
DOI: 10.1063/1.5012506
关键词: Evaporation 、 Dissolution 、 Solubility 、 Phase (matter) 、 Miscibility 、 Thermodynamics 、 Molecular dynamics 、 Umbrella sampling 、 Materials science 、 Solvation shell
摘要: Molecular dynamics simulations are used to study the dissolution of water into an adjacent, immiscible organic liquid phase. Equilibrium thermodynamic and structural properties calculated during transfer molecule(s) across interface using umbrella sampling. The net free energy agrees reasonably well with experimental solubility values. We find that molecules “prefer” adjacent phase one-at-a-time, without co-transfer hydration shell, as in case evaporation. To mechanism nitrobenzene, we collected over 400 independent events. Analysis these trajectories suggests is facilitated by interfacial protrusions phase, where one molecule at tip protrusion enters breakup a single hydrogen bond.
scitation.org
harvard.edu
sci-hub.se 参考文章(40)
H. J. C. Berendsen, J. P. M. Postma, W. F. van Gunsteren, J. Hermans, Interaction Models for Water in Relation to Protein Hydration The Jerusalem Symposia on Quantum Chemistry and Biochemistry. pp. 331- 342 ,(1981) , 10.1007/978-94-015-7658-1_21
Andrew Pohorille, Michael A. Wilson, Viewpoint 9--molecular structure of aqueous interfaces Journal of Molecular Structure-theochem. ,vol. 284, pp. 271- 298 ,(1993) , 10.1016/0166-1280(93)87010-B
Takashi Kakiuchi, Masatoshi Nakanishi, Mitsugi Senda, The Electrocapillary Curves of the Phosphatidylcholine Monolayer at the Polarized Oil–Water Interface. I. Measurement of Interfacial Tension Using a Computer-Aided Pendant-Drop Method Bulletin of the Chemical Society of Japan. ,vol. 61, pp. 1845- 1851 ,(1988) , 10.1246/BCSJ.61.1845
Liem X. Dang, A Mechanism for Ion Transport across the Water/Dichloromethane Interface: A Molecular Dynamics Study Using Polarizable Potential Models Journal of Physical Chemistry B. ,vol. 105, pp. 804- 809 ,(2001) , 10.1021/JP003991B
Deepti Ballal, Pradeep Venkataraman, Wael A. Fouad, Kenneth R. Cox, Walter G. Chapman, Isolating the non-polar contributions to the intermolecular potential for water-alkane interactions Journal of Chemical Physics. ,vol. 141, pp. 064905- ,(2014) , 10.1063/1.4892341
Karl J. Schweighofer, Ilan Benjamin, Dynamics of ion desorption from the liquid—vapor interface of water Chemical Physics Letters. ,vol. 202, pp. 379- 383 ,(1993) , 10.1016/0009-2614(93)90056-7
J.W. Roddy, C.F. Coleman, Solubility of water in hydrocarbons as a function of water activity Talanta. ,vol. 15, pp. 1281- 1286 ,(1968) , 10.1016/0039-9140(68)80050-5
Ji-Yeon Park, Zhong-Ming Wang, Deog-Keun Kim, Jin-Suk Lee, Effects of water on the esterification of free fatty acids by acid catalysts Renewable Energy. ,vol. 35, pp. 614- 618 ,(2010) , 10.1016/J.RENENE.2009.08.007
Tadashi Iwachido, Masaho Kimura, Kyoji Tôei, THE COEXTRACTION OF WATER INTO NITROBENZENE WITH ALKALI METAL SALTS OF HEXANITRODIPHENYLAMINE IN THE PRESENCE OF DIBENZO-18-CROWN-6 Chemistry Letters. ,vol. 5, pp. 1101- 1104 ,(1976) , 10.1246/CL.1976.1101
William L. Jorgensen, Jeffry D. Madura, Carol J. Swenson, Optimized intermolecular potential functions for liquid hydrocarbons Journal of the American Chemical Society. ,vol. 106, pp. 6638- 6646 ,(1984) , 10.1021/JA00334A030