DMSO transport across water/hexane interface by molecular dynamics simulation

Industrial and Engineering Chemistry Research

Volumn 52, Issue 19, 2013, Pages 6550-6558

  Hu, Yao Feng ^a   Lv, Wen Jie ^a   Shang, Ya Zhuo ^a   Liu, Hong Lai ^a   Wang, Hua Lin ^a   Suh, Soong Hyuck ^b  

^a EAST CHINA UNIVERSITY OF SCIENCE AND TECHNOLOGY   (China)

^b Keimyung University   (South Korea)

Author keywords

[No Author keywords available]

Indexed keywords

DEFORMATION; DIMETHYL SULFOXIDE; FREE ENERGY; ORGANIC SOLVENTS;

DIMETHYL SULFOXIDE (DMSO); DYNAMICAL PROPERTIES; EXTRACTION PROCESS; INTERFACE DEFORMATION; MOLECULAR DYNAMICS SIMULATIONS; SIMULATION STUDIES; SOLUTE CONCENTRATIONS; TRANSPORT PROCESS;

MOLECULAR DYNAMICS;

EID: 84877769269     PISSN: 08885885     EISSN: 15205045     Source Type: Journal    
DOI: 10.1021/ie303006d     Document Type: Article

References (44)

1. Schweighofer, K.; Benjamin, I. Transfer of a Tetramethylammonium Ion across the Water-Nitrobenzene Interface: Potential of Mean Force and Nonequilibrium Dynamics J. Phys. Chem. A 1999, 103, 10274-10279
2. Dang, L. X. Computer Simulation Studies of Ion Transport across a Liquid/Liquid Interface J. Phys. Chem. B 1999, 103 (39) 8195-8200
3. Dang, L. X. A Mechanism for Ion Transport across the Water/ Dichloromethane Interface: A Molecular Dynamics Study Using Polarizable Potential Models J. Phys. Chem. B 2001, 105, 804-809
4. Wick, C. D; Dang, L. X. Molecular mechanism of transporting a polarizable iodide anion across the water-CCl4 liquid/liquid interface J. Chem. Phys. 2007, 126, 134702
5. Wick, C. D; Dang, L. X. Recent advances in understanding transfer ions across aqueous interfaces Chem. Phy. Lett. 2008, 458, 1-5
6. Rose, D.; Benjamin, I. Free Energy of Transfer of Hydrated Ion Clusters from Water to an Immiscible Organic Solvent J. Phys. Chem. B 2009, 113, 9296-9303
7. Gupta, A.; Chauhan, A.; Kopelevich, D. I. Molecular modeling of surfactant covered oil-water interfaces: Dynamics, microstructure, and barrier for mass transport J. Chem. Phys. 2008, 128, 234709
8. Ahn, Y. N.; Gupta, A.; Chauhan, A.; Kopelevich, D. I. Molecular Transport through Surfactant-Covered Oil-Water Interfaces: Role of Physical Properties of Solutes and Surfactants in Creating Energy Barriers for Transport Langmuir 2011, 27 (6) 2420-2436
9. Garrett, B. C; Schenter, G. K.; Morita, A. Molecular Simulations of the Transport of Molecules across the Liquid/Vapor Interface of Water Chem. Rev. 2006, 106, 1355-1374
10. Zhurov, K.; Dickinson, E. J. F.; Compton, R. G. Dynamics of Ion Transfer Potentials at Liquid-Liquid Interfaces J. Phys. Chem. B 2011, 115, 6909-6921
11. Zhurov, K.; Dickinson, E. J. F.; Compton, R. G. Dynamics of Ion Transfer Potentials at Liquid-Liquid Interfaces: The Case of Multiple Species J. Phys. Chem. B 2011, 115, 12429-12440
12. Lee, T. V. Oxidation Adjacent to Oxygen of Alcohols by Activated DMSO Methods Comp. Org. Synth. 1991, 7, 291
13. Tidwell, T. T. Oxidation of Alcohols by Activated Dimethyl Sulfoxide and Related Reactions: An Update Synthesis 1990, 857-870
14. Manusco, A. J.; Brownfain, D. S.; Swern, D. Structure of the dimethyl sulfoxide-oxalyl chloride reaction product. Oxidation of heteroaromatic and diverse alcohols to carbonyl compounds J. Org. Chem. 1979, 44, 4148-4150
15. Foucault, A. P.; Chevolot, L. Counter-current chromatography: instrumentation, solvent selection and some recent applications to natural product purification J. Chromatogr. A 1998, 808, 3
16. Rasmussen, D. H.; Mackenzie, A. P. Phase diagram for the system water-dimethylsulphoxide Nature (London) 1968, 220, 1315
17. Havemeyer, R. N. Freezing point curve of dimethyl sulfoxide-water solutions J. Pharm. Sci. 1966, 55, 851-853
18. Luzar, A.; Chandler, D. Structure and hydrogen bond dynamics of water-dimethyl sulfoxide mixtures by computer simulations J. Chem. Phys. 1993, 98, 8160
19. Shin, D. N.; Wijnen, J. W.; Engberts, J. B. F. N.; Wakisaka, A. On the origin of microheterogeneity: A mass spectrometric study of dimethyl sulfoxide-water binary mixture J. Phys. Chem. B 2001, 105, 6759-6762
20. Shin, D. N.; Wijnen, J. W.; Engberts, J. B. F. N.; Wakisaka, A. On the origin of microheterogeneity: mass spectrometric studies of acetonitrile-water and dimethyl sulfoxide-water binary mixtures. II J. Phys. Chem. B 2002, 106, 6014-6020
21. Katalin, P.; Mária, D.; George, H. Properties of the Liquid-Vapor Interface of Water-Dimethyl Sulfoxide Mixtures. A Molecular Dynamics Simulation and ITIM Analysis Study J. Phys. Chem. C 2010, 114, 12207-12220
22. Hess, B. GROMACS 4: Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular Simulation J. Chem. Theory Comput. 2008, 4, 435-447
23. Zheng, Y. J.; Ornstein, R. L. A Molecular Dynamics and Quantum Mechanics Analysis of the Effect of DMSO on Enzyme Structure and Dynamics: Subtilisin J. Am. Chem. Soc. 1996, 118, 4175-4180
24. Berendsen, H. J. C.; Grigera, J. R.; Straatsma, T. P. The missing term in effective pair potentials J. Phys. Chem. 1987, 91, 6269-6271
25. Hoover, W. G. Canonical dynamics: Equilibrium phase-space distributions Phys. Rev. A 1985, 31, 1695-1697
26. Parrinello., M.; Rahman., A. Polymorphic transitions in single crystals: A new molecular dynamics method J. Appl. Phys. 1981, 52, 7182
27. Darden, T.; York, D.; Pedersen, L. Particle mesh Ewald: an N.log(N) method for Ewald sums in large systems J. Chem. Phys. 1993, 98, 10089-10092
28. Essmann, U.; Perera, L.; Berkowitz, M. L.; Darden, T.; Lee, H.; Pedersen, L. G. A smooth particle mesh Ewald method J. Chem. Phys. 1995, 103, 8577-8593
29. Hess, B.; Bekker, H.; Berendsen, H. J. C. LINCS: a linear constraint solver for molecular simulations J. Comput. Chem. 1997, 18, 1463-1472
30. McQuarrie, D. A. Statistical Mechanics; Harper & Row: New York, 1976.
31. Pohorille, A.; Wilson, M. A. Molecular structure of aqueous interfaces THEOCHEM 1993, 284, 271-298
32. Chandler, D. Introduction to Modern Statistical Mechanics; Oxford University Press: New York, 1987.
33. Zwanzig, R. W. High-temperature equation of state by a perturbation method. I. Nonpolar gases J. Chem. Phys. 1954, 22, 1420-1426
34. Kumar, S.; Bouzida, D.; Swendsen, R. H. The Weighted Histogram Analysis Method for free-energy calculations on biomolecules. I. The method J. Comput. Chem. 1992, 13, 1101-1021
35. Liu, P.; Harder, E.; Berne, B. J. On the Calculation of Diffusion Coefficients in Confined Fluids and Interfaces with an Application to the Liquid-Vapor Interface of Water J. Phys. Chem. B 2004, 108, 6595-6602
36. Wick, C. D.; Dang, L. X. Diffusion at the liquid-vapor interface of an aqueous ionic solution utilizing a dual simulation technique J. Phys. Chem. B 2005, 109, 15574-15579
37. Pedro, J. C.; López, F. Molecular dynamics and analytical Langevin equation approach for the self-diffusion constant of an anisotropic fluid Phys. Rev. E 2009, 80, 061123
38. Azizian, S.; Kashimoto, K.; Matsuda, T. Interfacial tension studies of crown ethers at air/water and hexane/water interfaces J. Colloid Interface Sci. 2007, 316, 25-30
39. Dabkowski, J.; Zagorska, I.; Dabkowska, M.; Koczorowski, Z.; Trasatti, S. Adsorption of DMSO at the free surface of water: surface excesses and surface potential shifts in the low concentration range J. Chem. Soc., Faraday Trans. 1996, 92, 3873-3878
40. Karpovich, D. S.; Ray, D. Adsorption of Dimethyl Sulfoxide to the Liquid/Vapor Interface of Water and the Thermochemistry of Transport across the Interface J. Phys. Chem. B 1998, 102, 649-652
41. Allen, H. C.; Gragson, D. E.; Richmond, G. L. Molecular Structure and Adsorption of Dimethyl Sulfoxide at the Surface of Aqueous Solutions J. Phys. Chem. B 1999, 103, 660-660
42. Skaf, M. S. Molecular Dynamics Study of Dielectric Properties of Water-Dimethyl Sulfoxide Mixtures J. Phys. Chem. A 1999, 103, 10719-10729
43. Borin, I. A.; Skaf, M. S. Molecular association between water and dimethyl sulfoxide in solution: A molecular dynamics simulation study J. Chem. Phys. 1999, 110, 6412-6420
44. Gupta, A.; Chauhan, A.; Kopelevich, D. I. Molecular transport across fluid interfaces: Coupling between solute dynamics and interface fluctuations Phys. Rev. E 2008, 78, 041605