Study of dimethoxyethane/ethanol solutions

Journal of Physical Chemistry B

Volumn 115, Issue 28, 2011, Pages 8864-8874

  Aparicio, Santiago ^a   Alcalde, Rafael ^a   Trenzado, José Luis ^b   Caro, María N ^b   Atilhan, Mert ^c  

^a UNIVERSITY OF BURGOS   (Spain)

^b UNIVERSITY OF LAS PALMAS DE GRAN CANARIA   (Spain)

^c QATAR UNIVERSITY   (Qatar)

Author keywords

[No Author keywords available]

Indexed keywords

COMPLEXATION; COMPUTATIONAL CHEMISTRY; DISTRIBUTION FUNCTIONS; ETHANOL; ETHYLENE; HYDROGEN; HYDROGEN BONDS; MIXTURES; MOLECULAR DYNAMICS; MOLECULES; POLYETHYLENE OXIDES; THERMODYNAMIC PROPERTIES;

ALCOHOL MIXTURES; CLASSICAL MOLECULAR DYNAMICS; CLASSICAL MOLECULAR DYNAMICS APPROACHES; COMPOSITION RANGES; COMPUTATIONAL STUDIES; DYNAMIC ASPECTS; ETHANOL SOLUTIONS; FORCE FIELD VALIDATION; HYDROGEN BONDING NETWORK; HYDROGEN BONDINGS; INTERMOLECULAR HYDROGEN BONDING; MEAN SQUARE DISPLACEMENT; MIXED FLUIDS; MOLECULAR DISTRIBUTION; MOLECULAR LEVELS; NATURAL BOND ORBITAL METHOD; SELF-DIFFUSION CONSTANT; STRUCTURAL FEATURE; STRUCTURED FLUIDS; THERMOPHYSICAL;

DENSITY FUNCTIONAL THEORY;

EID: 79960356322     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/jp2029328     Document Type: Article

References (62)

1. Bailey, F. E.; Callard, R. W. J. Appl. Polym. Sci. 1959, 1, 56
2. Kjellander, R.; Florin, E. J. Chem. Soc., Faraday Trans. 1981, 77, 2053
3. Zhou, P.; Brown, W. Macromolecules 1990, 23, 1131
4. Smyth, H. F.; Weil, C. S.; Woodside, M. D.; Knaak, J. B.; Carpenter, C. P. Toxicol. Appl. Pharmacol. 1970, 16, 442
5. Zgoła-Grześkowiaka, A.; Grześkowiaka, T.; Zembrzuskaa, J.; Łukaszewski, Z. Chemosphere 2006, 64, 803
6. Dhawan, S.; Dhawan, K.; Varma, M.; Sinha, V. R. Pharm. Technol. 2005, 29, 72
7. Bruce, P. G.; Scrosati, B.; Tarascon, J. M. Angew. Chem., Int. Ed. 2008, 47, 2930
8. Bai, H.; Ho, W. S. J. Membr. Sci. 2008, 313, 75
9. Karan, N. K.; Pradhan, D. K.; Thomas, R.; Natesan, B.; Katiyar, R. S. Solid State Ionics 2008, 179, 19
10. Devanand, K.; Selser, J. C. Nature 1990, 343, 739
11. Hammouda, B.; Ho, D. L. J. Polym. Sci., Part B: Polym. Phys. 2007, 45, 2196
12. Smith, G. D.; Bedrov, D. Macromolecules 2002, 35, 5712
13. Sturlaugson, A. L.; Fruckey, K. S.; Lynch, S. R.; Atagon, S. R.; Fayer, M. D. J. Phys. Chem. B 2010, 114, 5350
14. Bedrov, D.; Borodin, O.; Smith, G. D. J. Phys. Chem. B 1998, 102, 5863
15. Ho, D. L.; Hammouda, B.; Kline, S. R.; Chen, W. J. Polym. Sci., Part B: Polym. Phys. 2006, 44, 557
16. Hammouda, B. J. Macromol. Sci., Polym. Rev. 2010, 50, 14
17. Smith, G. D.; Jaffe, R. L.; Yoon, D. Y. J. Phys. Chem. 1993, 97, 12752
18. Anderson, P. M.; Wilson, M. R. Mol. Phys. 2005, 103, 89
19. Fischer, J.; Paschek, D.; Geiger, A.; Sadowski, G. J. Phys. Chem. B 2008, 112, 2388
20. Wagner, W.; Pru, A. J. Phys. Chem. Ref. Data 2002, 31, 387
21. Lemmon, E. W.; Huber, M. L.; McLinden, M. Reference Fluid and Thermodynamic and Transport Properties. NIST Standard Reference Database 23, version 9.0; The National Institute of Standards and Technology: Gaithersburg, MD, 2010.
22. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Montgomery, Jr., J. A.; Vreven, T.; Kudin, K. N.; Burant, J. C.; Millam, J. M.; Iyengar, S. S.; Tomasi, J.; Barone, V.; Mennucci, B.; Cossi, M.; Scalmani, G.; Rega, N.; Petersson, G. A.; Nakatsuji, H.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Klene, M.; Li, X.; Knox, J. E.; Hratchian, H. P.; Cross, J. B.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Ayala, P. Y.; Morokuma, K.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Zakrzewski, V. G.; Dapprich, S.; Daniels, A. D.; Strain, M. C.; Farkas, O.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Ortiz, J. V.; Cui, Q.; Baboul, A. G.; Clifford, S.; Cioslowski, J.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Gonzalez, C.; Pople, J. A. Gaussian 03, revision C.02; Gaussian, Inc.: Wallingford, CT, 2004.
23. Becke, A. D. Phys. Rev. A 1988, 38, 3098
24. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785
25. Becke, A. D. J. Chem. Phys. 1993, 98, 5648
26. Singh, U. C.; Kollman, P. A. J. Comput. Chem. 1984, 5, 129
27. Besler, B. H.; Merz, K. M.; Kollman, P. A. J. Comput. Chem. 1990, 11, 431
28. Simon, S.; Duran, M.; Dannenberg, J. J. Chem. Phys. 1996, 105, 11024
29. Cances, E.; Mennucci, B. J. Math. Chem. 1998, 23, 309
30. Bader, R. F. W. Atoms in Molecules: A Quantum Theory; Oxford University Press: Oxford, U.K., 1990.
31. Biegler-König, F.; Schönbohm, J.; Bayles, D. J. Comput. Chem. 2001, 22, 545
32. Reed, A. E.; Curtis, L. A.; Weinhold, F. Chem. Rev. 1988, 88, 899
33. Ponder, J. W. TINKER: Software Tool for Molecular Design, 4.2 ed.; Washington University School of Medicine: St. Louis, MO, 2004.
34. Hoover, W. G. Phys. Rev. A 1985, 31, 1695
35. Allen, M. P.; Tildesley, D. J. Computer Simulation of Liquids; Clarendon Press: Oxford, U.K., 1989.
36. Essmann, U. L.; Perera, M. L.; Berkowitz, T.; Darden, H.; Lee, H.; Pedersen, L. G. J. Chem. Phys. 1995, 103, 8577
37. Martínez, J. M.; Martínez, L. J. Comput. Chem. 2003, 24, 819
38. Jorgensen, W. L.; Maxwell, D. S.; Tirado-Rives, J. J. Am. Chem. Soc. 1996, 118, 11225
39. Hoover, W. G.; Ladd, A. J. C.; Hickman, R. B.; Holian, B. L. Phys. Rev. A 1980, 21, 1756
40. Haile, J. M. Molecular Dynamics Simulation: Elementary Methods; John Wiley and Sons: New York, 1997.
41. Cappelezzo, M.; Capellari, C. A.; Pezzin, S. H.; Coelho, A. F. J. Chem. Phys. 2007, 126, 224516
42. Kuga, S. J. Chromatogr. 1981, 206, 449
43. Lee, H.; Vries, A. H.; Marrick, S. J.; Pastor, R. W. J. Phys. Chem. B 2009, 113, 13186
44. Zheng, P.; Meng, X.; Wu, J.; Liu, Z. Int. J. Thermophys. 2008, 29, 1244
45. Bedrov, D.; Borodin, O.; Smith, G. D.; Trouw, F. J. Phys. Chem. B 2000, 104, 5151
46. Majer, V.; Svoboda, V. Enthalpies of Vaporization of Organic Compounds; Blackwell Scientific Publications: Oxford, U.K., 1985.
47. Guevara-Carrion, G.; Nieto-Draghi, C.; Vrabec, J.; Hasse, H. J. Phys. Chem. B 2008, 112, 16664
48. Yoshida, H.; Tanaka, T.; Matsuura, H. Chem. Lett. 1996, 8, 637
49. Goutev, N.; Ohno, K.; Matsuura, H. J. Phys. Chem. B 2000, 104, 9226
50. Yoshida, H.; Kaneko, I.; Matsuura, H.; Ogawa, Y.; Tasumi, M. Chem. Phys. Lett. 1992, 196, 601
51. Smith, G. D.; Jaffe, R. L.; Yoon, D. Y. J. Am. Chem. Soc. 1995, 117, 530
52. Koch, U.; Popelier, P. L. A. J. Phys. Chem. 1995, 99, 9747
53. Popelier, P. L. A. J. Phys. Chem. A 1998, 102, 1873
54. Yoshida, H.; Matsuura, H. J. Phys. Chem. A 1998, 102, 2691
55. Linstrom, P. J.; Mallard, W. G., Eds. NIST Chemistry WebBook, NIST Standard Reference Database Number 69; The National Institute of Standards and Technology: Gaithersburg, MD, http://webbook.nist.gov.
56. García, B.; Aparicio, S.; Alcalde, R.; Dávila, M. J.; Leal, J. M. Ind. Eng. Chem. Res. 2004, 43, 3205
57. Aparicio, S.; Dávila, M. J.; Alcalde, R. Energy Fuels 2009, 23, 1591
58. Pereira, J. C. G.; Catlow, C. R. A.; Price, G. D. J. Phys. Chem. A 2001, 105, 1909
59. Aparicio, S.; Alcalde, R. J. Phys. Chem. B 2009, 113, 14257
60. Saiz, L.; Padró, J. A.; Guárdia, E. J. Phys. Chem. B 1997, 101, 78
61. Wensink, E. J. W.; Hoffmann, A. C.; van Maaren, P. J.; van der Spoel, D. J. Chem. Phys. 2003, 119, 7308
62. Meckl, S.; Zeidler, M. D. Mol. Phys. 1988, 63, 85