The extent of molecular orientation at liquid/vapor interface of pyridine and its alkyl derivatives by molecular dynamics simulation

Journal of Chemical Physics

Volumn 134, Issue 7, 2011, Pages

  Ghatee, Mohammad Hadi ^a   Zolghadr, Amin Reza ^a   Moosavi, Fatemeh ^a   Pakdel, Leila ^a  

^a SHIRAZ UNIVERSITY   (Iran)

Author keywords

[No Author keywords available]

Indexed keywords

4-METHYLPYRIDINE; ALKYL CHAIN; ALKYL CHAIN LENGTHS; ALKYL DERIVATIVES; ALKYL GROUPS; ATOMIC DENSITY; ATOMIC STRUCTURE; BIVARIATE METHOD; CARBON ATOMS; CLASSICAL MOLECULAR DYNAMICS; DENSE PHASE; DENSE REGION; DENSITY PROFILE; HYDROPHOBIC NATURE; INTERFACIAL REGION; INTERFACIAL STRUCTURES; LIQUID SYSTEM; LIQUID-VAPOR; LIQUID/VAPOR INTERFACES; MOLECULAR DYNAMICS SIMULATIONS; MOLECULAR ORIENTATIONAL; ORIENTATIONAL DISTRIBUTIONS; POLAR LIQUIDS; PYRIDINE RINGS; STRUCTURAL PROFILES; SUBSURFACE REGIONS; SURFACE DENSITY; SURFACE ENTROPIES;

ALKYLATION; ATOMS; DYNAMICS; MOLECULAR DYNAMICS; MOLECULAR MECHANICS; MOLECULAR ORIENTATION; PHASE INTERFACES; PYRIDINE; SURFACE STRUCTURE; SURFACE TENSION;

LIQUIDS;

EID: 79951888285     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3554361     Document Type: Article

References (48)

1. D. K. Hore, D. K. Beaman, and G. L. Richmond, J. Am. Chem. Soc. 127, 9356 (2005). 10.1021/ja051492o (Pubitemid 40934734)
2. G. Law and P. R. Watson Chem. Phys. Lett. 345, 1 (2001). 10.1016/S0009-2614(01)00857-0 (Pubitemid 33628410)
3. C. Waring, P. A. J. Bagot, J. M. Slattery, M. L. Costen, and K. G. McKendrick, J. Phys. Chem. A 114, 4896 (2010). 10.1021/jp912045j
4. M. A. Amat and G. C. Rutledge, J. Chem. Phys. 132, 114704 (2010). 10.1063/1.3356219
5. A. Aguado, M. Wilson, and P. A. Madden, J. Chem. Phys. 115, 188 (2001). 10.1063/1.1410393 (Pubitemid 33084400)
6. A. Aguado, W. Scott, and P. A. Madden, J. Chem. Phys. 115, 8612 (2001). 10.1063/1.1410394 (Pubitemid 33084401)
7. A. Aguado and P. A. Madden, J. Chem. Phys. 117, 7659 (2002). 10.1063/1.1508773 (Pubitemid 35354328)
8. M. Jorge, P. Jedlovszky, and M. N. D. S. Cordeiro, J. Phys. Chem. C 114, 11169 (2010). 10.1021/jp101035r
9. I. Bandrés, D. F. Montao, I. Gascn, P. Cea, and C. Lafuente, Electrochim. Acta 55, 2252 (2010). 10.1016/j.electacta.2009.11.073
10. I. Ppai and G. Jancs, J. Phys. Chem. A 104, 2132 (2000). 10.1021/jp994094e
11. H. Bertagnolli, T. Engelhardt, and P. Chieux, Ber. Bunsenges. Phys. Chem. 90, 512 (1986). 10.1002/bbpc.19860900604
12. I. Bak, T. Radnai, and G. Plinks, Z. Naturforsch. A 51, 859 (1996).:10.1080/08927029608024084
13. Y. Danten, B. Guillot, and Y. Guissani, J. Chem. Phys. 96, 3795 (1992). 10.1063/1.462841
14. E. Megiel, T. Kasprzycka-Guttman, A. Jagielska, and L. Wroblewska, J. Mol. Struct. 569, 111 (2001). 10.1016/S0022-2860(01)00467-7 (Pubitemid 32660727)
15. A. D. Bond and J. E. Davies, Acta Cryst. E 57, 1089 (2001); 10.1107/S1600536801017548
16. A. D. Bond and J. E. Davies, Acta Cryst. E 1087 (2001).
17. A. D. Bond and J. E. Davies, Acta Cryst. E 58, 326 (2002). 10.1107/S1600536802003380
18. A. D. Bond, J. E. Davies, and A. J. Kirby, Acta Cryst. E 57, 1242 (2001). 10.1107/S1600536801019869
19. A. D. Bond and J. E. Davies, Acta Cryst. E 58, 328 (2002). 10.1107/S1600536802003379
20. A. D. Bond and J. E. Davies, Acta Cryst. E 58, 5 (2002). 10.1107/S1600536801020426
21. D. Mootz and H. G. Wussow, J. Chem. Phys. 75, 1517 (1981). 10.1063/1.442204
22. M. Born, D. Mootz, and S. Schaefgen, Z. Naturforsch. B: Chem. Sci. 50, 101 (1995).
23. Z. Gamba and M. Klein, Chem. Phys. 130, 145 (1989). 10.1016/0301-0104(89) 87032-6
24. A. L. L. Sinoti, J. R. S. Politi, and L. C. G. Freitas, J. Braz. Chem. Soc. 7, 133 (1996). 10.1016/0166-1280(95)04454-X (Pubitemid 126392442)
25. J. Glinski, G. Chavepeyer, and J. K. Platten, Colloids Surf. A 178, 207 (2001). 10.1016/S0927-7757(00)00701-9 (Pubitemid 32008328)
26. L. Partay, P. Jedlovszky, and G. Jancso, Chem. Phys. Lett. 420, 367 (2006). 10.1016/j.cplett.2005.12.066 (Pubitemid 43332855)
27. See supplementary material at E-JCPSA6-134-018106 http://dx.doi.org/10. 1063/1.3554361 for parameters of the force fields and the dipole and quadrupole moments of pyridine and its alkyl derivatives. The charges calculated in this work are listed in the main text of the manuscript.
28. W. L. Jorgensen and N. A. McDonald, J. Phys. Chem. B 102, 8049 (1998). 10.1021/jp981200o
29. W. L. Jorgensen, D. S. Maxwell, and J. Tirado-Rives, J. Am. Chem. Soc. 118, 11225 (1996). 10.1021/ja9621760 (Pubitemid 26399746)
30. M. J. Frisch, G. W. Trucks, H. B. Schlegel, GAUSSIAN 03, Revision B.03, Gaussian, Inc., Pittsburgh PA, 2003.
31. W. Smith, T. R. Forester, and I. T. Todorov, the DL-POLY molecular simulation package, version. 2.17, Daresbury Laboratory, UK, 2006 See www.cse.scitech.ac.uk/ccg/software/DL-POLY/.
32. H. J. C. Berendsen, J. P. M. Postma, W. F. van Gunsteren, A. DiNola, and J. R. Haak, J. Chem. Phys. 81, 3684 (1984). 10.1063/1.448118
33. T. Yan, Y. Wang, and C. Knox, J. Phys. Chem. B 114, 6905 (2010). 10.1021/jp9089112
34. T. Yan, S. Li, W. Jiang, X. Gao, B. Xiang, and G. A. Voth, J. Phys. Chem. B 110, 1800 (2006). 10.1021/jp055890p (Pubitemid 43235781)
35. J. J. Jasper, J. Phys. Chem. Ref. Data 1, 841 (1972). 10.1063/1.3253106
36. CRC Handbook of Chemistry and Physics, 88th ed., edited by, D. R. Lide, (CRC, London, 2007).
37. G. A. Chapela, G. Saville, S. M. Thompson, and J. S. Rowlinson, J. Chem. Soc., Faraday Trans. 28, 1133 (1977). 10.1039/f29777301133
38. J. Lyklema, Colloids Surf. A 156, 413 (1999). 10.1016/S0927-7757(99) 00100-4 (Pubitemid 29397647)
39. M. H. Ghatee, A. Maleki, and H. Ghaed-Sharaf, Langmuir 19, 211 (2003). 10.1021/la026675s
40. R. M. Lynden-Bell and M. G. D. Popolo, Phys. Chem. Chem. Phys. 8, 949 (2006). 10.1039/b514848k
41. H. Tokuda, K. Hayamizu, K. Ishii, Md. A. B. H. Susan, and M. Watanabe, J. Phys. Chem. B 109, 6103 (2005). 10.1021/jp044626d (Pubitemid 40496819)
42. A. A. H. Padua, Solvation in Ionic Liquids: Conformations, Interactions and Liquid Structure by Molecular Simulation, in 1st International Congress on Ionic Liquids (COIL), Salzburg, Austria, June 19-22, 2005.
43. U. Schrder, J. D. Wadhawan, R. G. Compton, F. Marken, P. A. Z. Suarez, C. S. Consorti, R. F. de Souza, and J. Dupont, New J. Chem. 24, 1009 (2000). 10.1039/b007172m (Pubitemid 32009893)
44. J. Dupont, J. Braz. Chem. Soc. 15, 341 (2004). 10.1590/S0103- 50532004000300002
45. P. Jedlovszky, A. Vincze, and G. Horvai, Phys. Chem. Chem. Phys. 6, 1874 (2004). 10.1039/b313231p
46. M. Jorge and M. N. D. S. Cordeiro, J. Phys. Chem. C 111, 17612 (2007). 10.1021/jp076178q (Pubitemid 350247238)
47. M. H. Ghatee and A. R. Zolghadr, Fluid Phase Equilib. 263, 168 (2008). 10.1016/j.fluid.2007.10.004
48. G. Law and P. R. Watson, Langmuir 17, 6138 (2001). 10.1021/la010629v (Pubitemid 35330686)