Structural and phase behavior studies of pyridine and alkyl pyridine at the interface of oil/water by molecular dynamics simulation

Industrial and Engineering Chemistry Research

Volumn 52, Issue 37, 2013, Pages 13384-13392

  Ghatee, Mohammad Hadi ^a   Fotouhabadi, Zeinab ^a   Zolghadr, Amin Reza ^a   Borousan, Fatemeh ^a   Ghanavati, Fatemeh ^a  

^a SHIRAZ UNIVERSITY   (Iran)

Author keywords

[No Author keywords available]

Indexed keywords

ALKYL DERIVATIVES; DENSITY DISTRIBUTIONS; DENSITY PROFILE; INTERFACIAL PLANES; INTERFACIAL PROPERTY; MOLECULAR DYNAMICS SIMULATIONS; OIL/WATER INTERFACES; PHASE BEHAVIOR STUDY;

MOLECULAR DYNAMICS; MOLECULAR ORIENTATION; PHASE INTERFACES; PYRIDINE;

INTERFACE STATES;

EID: 84884388672     PISSN: 08885885     EISSN: 15205045     Source Type: Journal    
DOI: 10.1021/ie401651j     Document Type: Article

References (37)

1. Yan, X. H.; Zhen, Z.; Quan, S. H.; XuLong, C.; Quan, L. Z.; Wang, S. X.; Hong, C. X.; Hou, L. X. Molecular Dynamics Study of the Water/n-Alkane Interface Sci. China Chem. 2010, 53, 945
2. Rivera, J. L.; McCabe, C.; Cummings, P. T. Molecular Simulations of Liquid-Liquid Interfacial Properties: Water-n-Alkane and Water-Methanol-n-Alkane Systems Phys. Rev. E 2003, 67, 011603
3. Nicolas, J. P.; de Souzaa, N. R. Molecular Dynamics Study of the n-Hexane-Water Interface: Towards a Better Understanding of the Liquid-Liquid Interfacial Broadening J. Chem. Phys. 2004, 120, 2464
4. Petersen, K. S.; Christensen, P. L. Phase Behavior of Petroleum Reservoir Fluids; CRC Press: Boca Raton, FL, 2007.
5. Emborsky, C. P.; Cox, K. R.; Chapman, W. G. Exploring Parameter Space Effects on Structure-Property Relationships of Surfactants at Liquid-Liquid Interfaces J. Chem. Phys. 2011, 135, 084708(1)
6. Ghatee, M. H.; Hemmateenejad, B.; Sedghamiz, T.; Khosousi, T.; Ayatollahi, Sh.; Seiedi, O.; Sayyad-Amin, J. Multivariate Curve Resolution Alternating Least-Squares as a Tool for Analyzing Crude Oil Extracted Asphaltene Samples Energy Fuels 2012, 26, 5663
7. Pártay, L.; Jedlovszky, P.; Jancsó, G. Orientation of the 3-Methylpyridine Molecules at the Liquid-Vapor Interface of their Aqueous Solution Chem. Phys. Lett. 2006, 420, 367
8. Freitas, A. A.; Quina, F. H.; Carroll, F. A. Estimation of Water-Organic Interfacial Tensions. A Linear Free Energy Relationship Analysis of Interfacial Adhesion J. Phys. Chem. B 1997, 101, 7488
9. Moore, F. G.; Richmond, G. L. Integration or Segregation: How Do Molecules Behave at Oil/Water Interfaces? Acc. Chem. Res. 2008, 41, 739
10. Goebel, A.; Lunkenheimer, K. Interfacial Tension of the Water/n-Alkane Interface Langmuir 1997, 13, 369
11. Zeppieri, S.; Rodríguez, J.; López de Ramos, A. L. Interfacial Tension of Alkane + Water Systems J. Chem. Eng. 2001, 46, 1086
12. Al-Sahhaf, T.; Elkamel, A.; Ahmed, A. S.; Khan, A. R. The Influence of Temperature, Pressure, Salinity, and Surfactant Concentration on the Interfacial Tension of the n-Octane Water System Chem. Eng. Commun. 2005, 192, 667
13. Mitrinovic, D. M.; Zhang, Z.; Williams, S. M.; Huang, Z. Q.; Schlossman, M. L. X-ray Reflectivity Study of the Water-Hexane Interface J. Phys. Chem. B 1999, 103, 1779
14. Mitrinovic, D. M.; Tikhonov, A. M.; Li, M.; Huang, Z.; Schlossman, M. L. Noncapillary-Wave Structure at the Water-Alkane Interface Phys. Rev. Lett. 2000, 85, 582
15. Carpenter, I. L.; Hehre, W. J. A Molecular Dynamics Study of the Hexane/Water Interface J. Phys. Chem. 1990, 94, 531
16. Zhang, Y. H.; Feller, S. E.; Brooks, B. R.; Pastor, R. W. Computer Simulation of Liquid/Liquid Interfaces. I. Theory and Application to Octane/Water J. Chem. Phys. 1995, 103, 10252
17. Michael, D.; Benjamin, I. Solute Orientational Dynamics and Surface Roughness of Water/Hydrocarbon Interfaces J. Phys. Chem. 1995, 99, 1530
18. van Buuren, A. R.; Marrink, S. J.; Berendsen, J. C. A Molecular Dynamics Study of the Decane/Water Interface J. Phys. Chem. 1993, 97, 9206
19. Patel, H. A.; Nauman, E. B.; Gardea, S. Molecular Structure and Hydrophobic Solvation Thermodynamics at an Octane-Water Interface J. Chem. Phys. 2003, 119, 9199
20. Dong, F. -L.; Li, Y.; Zhang, P. Mesoscopic Simulation Study on the Orientation of Surfactants Adsorbed at the Liquid/Liquid Interface Chem. Phys. Lett. 2004, 399, 215
21. Wu, R.; Deng, M.; Kong, B.; Wang, Y.; Yang, X. Molecular Dynamics Simulations of Ammonium Surfactant Monolayers at the Heptane/Water Interface J. Phys. Chem. B 2009, 113, 12680
22. Sinit, B.; Schlijper, A. G.; Rupert, L. A. M.; van Ost, N. M. Effects of Chain Length of Surfactants on the Interfacial Tension: Molecular Dynamics Simulations and Experiments J. Phys. Chem. 1990, 94, 6933
23. Jorgensen, W. L.; McDonald, N. A. Development of an All-Atom Force Field for Heterocycles. Properties of Liquid Pyrrole, Furan, Diazoles, and Oxazoles J. Phys. Chem. B 1998, 102, 8049
24. Jorgensen, W. L.; Maxwell, D. S.; Tirado-Rives, J. Development and Testing of the OPLS All-Atom Force Field on Conformational Energetics and Properties of Organic Liquids J. Am. Chem. Soc. 1996, 118, 11225
25. Ghatee, M. H.; Zolghadr, A. R.; Moosavi, F.; Pakdel, L. The Extent of Molecular Orientation at Liquid/Vapor Interface of Pyridine and Its Alkyl Derivatives by Molecular Dynamics Simulation J. Chem. Phys. 2011, 134, 074707(1)
26. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Gaussian 03, revision B.03; Gaussian, Inc.: Pittsburgh PA, 2003.
27. Malick, D. K.; Petersson, G. A.; Montgomery, J. A., Jr. Transition States for Chemical Reactions I. Geometry and Classical Barrier Height J. Chem. Phys. 1998, 108, 5704
28. 2 ChemPhysChem. 2003, 4, 843
29. Mayo, S. L.; Olafson, B. D.; Goddard, W. A. Dreiding-a Generic Force-Field for Molecular Simulations J. Phys. Chem. 1990, 94, 8897
30. Yuet, P. K.; Blankschtein, D. Molecular Dynamics Simulation Study of Water Surfaces: Comparison of Flexible Water Models J. Phys. Chem. B 2010, 114, 13786
31. Smith, W.; Yong, C. W.; Rodger, P. M. DL-POLY: Application to Molecular Simulation Mol. Sim. 2002, 28, 385
32. Allen, M. P.; Tildesley, D. J. Computer Simulation of Liquids; Clarendon: Oxford, 1989.
33. Krone, C. A.; Burrows, D. G.; Brown, D. W.; Roblsch, P. A.; Friedman, A. J.; Mallns, D. C. Nitrogen-Containing Aromatic Compounds in Sediments from a Polluted Harbor in Puget Sound Environ. Sci. Technol. 1986, 20, 1144
34. Manrique, E. J.; Mogallon, J. L.; Linares, J. A.; Farrera, M. Basic Nitrogen Compounds in Crude Oil: Effect of Mineral Dissolution During Acid Stimulation Processes. Proceedings of the International Symposium on Oilfield Chemistry, Houston, TX, Feb 18-21, 1997.
35. Life Science at Brandeis Page. http://www.bio.brandeis.edu/classes/ biochem104/ hydrogen-bonds.pdf (assessed on 2.18. 2013).
36. Schlucker, S.; Ranjan, Singh, K.; Asthana, B. P.; Popp, J.; Kiefer, W. Hydrogen-Bonded Pyridine-Water Complexes Studied by Density Functional Theory and Raman Spectroscopy J. Phys. Chem. A 2001, 105, 9983
37. Ghatee, M. H.; Zolghadr, A. R.; Moosavi, F.; Ansari, Y. Studies of Structural, Dynamical, and Interfacial Properties of 1-Alkyl-3-Methylimidazolium Iodide Lonic Liquids by Molecular Dynamics Simulation J. Chem. Phys. 2012, 136, 124706(1)