Molecular dynamics simulation and identification of the truly interfacial molecules (ITIM) analysis of the liquid-vapor interface of dimethyl sulfoxide

Journal of Chemical Physics

Volumn 132, Issue 13, 2010, Pages

  Darvas, Mária ^a,b   Pojják, Katalin ^a   Horvai, George ^c,d   Jedlovszky, Pál ^a,c,e  

^a EÖTVÖS LORÁND UNIVERSITY   (Hungary)

^b UNIVERSITÉ DE FRANCHE COMTÉ   (France)

^c INSTITUTE OF EXPERIMENTAL MEDICINE   (Hungary)

^d BUDAPEST UNIVERSITY OF TECHNOLOGY AND ECONOMICS   (Hungary)

^e EKF Department of Chemistry   (Hungary)

Author keywords

[No Author keywords available]

Indexed keywords

BULK LIQUID; DIPOLE-DIPOLE; DMSO MOLECULES; DOUBLE BONDS; INTERFACIAL MOLECULES; LIQUID PHASE; LIQUID-VAPOR INTERFACE; MOLECULAR DYNAMICS COMPUTER SIMULATIONS; MOLECULAR DYNAMICS SIMULATIONS; MOLECULAR LAYER; MOLECULAR SIZE; NOVEL METHODS; SURFACE LAYERS; SURFACE MOLECULES;

COMPUTER SIMULATION; DIMETHYL SULFOXIDE; INTERFACES (COMPUTER); MOLECULAR DYNAMICS; MOLECULES; ORGANIC SOLVENTS; VAPORS;

LIQUIDS;

DIMETHYL SULFOXIDE;

ARTICLE; CHEMISTRY; CONFORMATION; DIFFUSION; MOLECULAR DYNAMICS; SURFACE TENSION; THERMODYNAMICS; VOLATILIZATION;

DIFFUSION; DIMETHYL SULFOXIDE; MOLECULAR CONFORMATION; MOLECULAR DYNAMICS SIMULATION; SURFACE TENSION; THERMODYNAMICS; VOLATILIZATION;

EID: 77954581224     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3368111     Document Type: Article

References (56)

1. Dimethyl Sulfoxide, edited by, S. W. Jacobs, E. E. Rosenbaum, and, D. C. Woods, (Dekker, New York, 1971).
2. D. Martin and G. Hauthal, Dimethyl Sulfoxide (Wiley, New York, 1975).
3. K. E. Pfitzner and J. G. Moffatt, J. Am. Chem. Soc. JACSAT 0002-7863 85, 3027 (1963).
4. T. V. Lee, Comprehensive Organic Synthesis - Selectivity, Strategy and Efficiency in Modern Organic Chemistry, Vol. 7, edited by, B. M. Trost, and, I. Flemming, (Elsevier, Amsterdam, 1991).
5. T. T. Tidwell, Synthesis SYNTBF 0039-7881 857 (1990). 10.1055/s-1990-27036
6. A. J. Mancuso, D. S. Brownfain, and D. Swern, J. Org. Chem. JOCEAH 0022-3263 44, 4148 (1979). 10.1021/jo01337a028
7. A. P. Foucault and L. Chevolot, J. Chromatogr. A ZZZZZZ 3, 808 (1998).
8. B. B. Damaskin, V. Y. Tyurin, and S. L. Dyatkina, Elektrokhimiya ELKKAX 0202-8093 27, 1358 (1991).
9. T. J. Anchordoguy, C. A. Ceccini, J. N. Crowe, and M. L. Crowe, Cryobiology CRYBAS 0011-2240 28, 467 (1991). 10.1016/0011-2240(91)90056-T
10. W. J. De Bruyn, J. A. Shorter, P. Davidovits, D. R. Worsnop, M. S. Zahniser, and C. E. Kolb, J. Geophys. Res. JGREA2 0148-0227 99, 16927 (1994). 10.1029/94JD00684
11. CRC Handbook of Chemistry and Physics, edited by, D. R. Lide, (CRC, Boca Raton, 1997).
12. S. Ahrland, H. Hansson, A. Iverfeldt, and I. Persson, Acta Chem. Scand., Ser. A ACAPCT 0302-4377 35a, 275 (1981). 10.3891/acta.chem.scand.35a-0275
13. S. Itoh and H. Ohtaki, Z. Naturforsch., A: Phys. Sci. ZNASEI 0932-0784 42, 858 (1987).
14. H. Bertagnolli, E. Schultz, and P. Chieux, Ber. Bunsenges. Phys. Chem. BBPCAX 0005-9021 93, 88 (1989).
15. A. Luzar, A. K. Soper, and D. Chandler, J. Chem. Phys. JCPSA6 0021-9606 99, 6836 (1993). 10.1063/1.465828
16. H. Liu, F. Muller-Plathe, and W. F. van Gunsteren, J. Am. Chem. Soc. JACSAT 0002-7863 117, 4363 (1995). 10.1021/ja00120a018
17. M. S. Skaf, Mol. Phys. MOPHAM 0026-8976 90, 25 (1997).
18. S. Senapati, J. Chem. Phys. JCPSA6 0021-9606 117, 1812 (2002). 10.1063/1.1489898
19. I. I. Vaisman and M. L. Berkowitz, J. Am. Chem. Soc. JACSAT 0002-7863 114, 7889 (1992). 10.1021/ja00046a038
20. B. M. Ladanyi and M. S. Skaf, Annu. Rev. Phys. Chem. ARPLAP 0066-426X 44, 335 (1993). 10.1146/annurev.pc.44.100193.002003
21. A. Luzar and D. Chandler, J. Chem. Phys. JCPSA6 0021-9606 98, 8160 (1993). 10.1063/1.464521
22. I. Benjamin, J. Chem. Phys. JCPSA6 0021-9606 110, 8070 (1999). 10.1063/1.478708
23. B. G. Rao and U. C. Singh, J. Am. Chem. Soc. JACSAT 0002-7863 112, 3803 (1990). 10.1021/ja00166a014
24. D. F. Mierke and H. Kessler, J. Am. Chem. Soc. JACSAT 0002-7863 113, 9466 (1991). 10.1021/ja00025a007
25. A. M. Smondyrev and M. L. Berkowitz, Biophys. J. BIOJAU 0006-3495 76, 2472 (1999). 10.1016/S0006-3495(99)77402-3
26. D. S. Karpovich and D. Ray, J. Phys. Chem. B JPCBFK 1089-5647 102, 649 (1998). 10.1021/jp972323w
27. H. C. Allen, D. E. Gragson, and G. L. Richmond, J. Phys. Chem. B JPCBFK 1089-5647 103, 660 (1999). 10.1021/jp9820323
28. T. L. Tarbuck and G. L. Richmond, J. Phys. Chem. B JPCBFK 1089-5647 109, 20868 (2005). 10.1021/jp058123z
29. P. Linse, J. Chem. Phys. JCPSA6 0021-9606 86, 4177 (1987). 10.1063/1.451877
30. I. Benjamin, J. Chem. Phys. JCPSA6 0021-9606 97, 1432 (1992). 10.1063/1.463219
31. P. A. Fernandes, M. N. D. S. Cordeiro, and J. A. N. F. Gomes, J. Phys. Chem. B JPCBFK 1089-5647 103, 6290 (1999). 10.1021/jp9844213
32. A. S. Pandit, D. Bostick, and M. L. Berkowitz, J. Chem. Phys. JCPSA6 0021-9606 119, 2199 (2003). 10.1063/1.1582833
33. M. Jorge and M. N. D. S. Cordeiro, J. Phys. Chem. C JPCCCK 1932-7447 111, 17612 (2007). 10.1021/jp076178q
34. M. Jorge and M. N. D. S. Cordeiro, J. Phys. Chem. B JPCBFK 1089-5647 112, 2415 (2008). 10.1021/jp710018q
35. E. Chacón and P. Tarazona, Phys. Rev. Lett. PRLTAO 0031-9007 91, 166103 (2003). 10.1103/PhysRevLett.91.166103
36. E. Chacón and P. Tarazona, J. Phys.: Condens. Matter JCOMEL 0953-8984 17, S3493 (2005). 10.1088/0953-8984/17/45/039
37. J. Chowdhary and B. M. Ladanyi, J. Phys. Chem. B JPCBFK 1089-5647 110, 15442 (2006). 10.1021/jp060440y
38. P. Tarazona and E. Chacón, Phys. Rev. B PRBMDO 0163-1829 70, 235407 (2004). 10.1103/PhysRevB.70.235407
39. E. Chacón, P. Tarazona, and J. Alejandre, J. Chem. Phys. JCPSA6 0021-9606 125, 014709 (2006). 10.1063/1.2209681
40. F. Bresme, E. Chacón, and P. Tarazona, Phys. Chem. Chem. Phys. PPCPFQ 1463-9076 10, 4704 (2008). 10.1039/b807437m
41. L. B. Pártay, Gy. Hantal, P. Jedlovszky,. Vincze, and G. Horvai, J. Comput. Chem. JCCHDD 0192-8651 29, 945 (2008). 10.1002/jcc.20852
42. L. B. Pártay, P. Jedlovszky,. Vincze, and G. Horvai, J. Phys. Chem. B JPCBFK 1089-5647 112, 5428 (2008). 10.1021/jp711547e
43. M. Darvas, L. B. Pártay, P. Jedlovszky, and G. Horvai, J. Mol. Liq. JMLIDT 0167-7322 153, 88 (2010). 10.1016/j.molliq.2009.06.004
44. L. B. Pártay, P. Jedlovszky, and G. Horvai, J. Phys. Chem. C JPCCCK 1932-7447 113, 18173 (2009). 10.1021/jp901832r
45. L. B. Pártay, G. Horvai, and P. Jedlovszky, Phys. Chem. Chem. Phys. PPCPFQ 1463-9076 10, 4754 (2008). 10.1039/b807299j
46. Gy. Hantal, P. Terleczky, G. Horvai, L. Nyulászi, and P. Jedlovszky, J. Phys. Chem. C JPCCCK 1932-7447 113, 19263 (2009). 10.1021/jp906290b
47. Gy. Hantal, M. Darvas, L. B. Pártay, G. Horvai, and P. Jedlovszky, " Molecular level properties of the free water surface and different organic liquid/water interfaces, as seen from ITIM analysis of computer simulation results.," J. Phys.: Condens. Matter JCOMEL 0953-8984 (in press).
48. J. Hermans, H. J. C. Berendsen, W. F. van Guntseren, and J. P. M. Postma, Biopolymers BIPMAA 0006-3525 23, 1513 (1984). 10.1002/bip.360230807
49. W. F. van Guntseren and H. J. C. Berendsen, Groningen Molecular Simulation (GROMOS) Library Manual (Biomos, Groningen, 1987).
50. U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee, and L. G. Pedersen, J. Chem. Phys. JCPSA6 0021-9606 103, 8577 (1995). 10.1063/1.470117
51. E. Lindahl, B. Hess, and D. van der Spoel, J. Mol. Model. JMMOFK 0948-5023 7, 306 (2001).
52. H. J. C. Berendsen, J. P. M. Postma, A. DiNola, and J. R. Haak, J. Chem. Phys. JCPSA6 0021-9606 81, 3684 (1984). 10.1063/1.448118
53. S. Miyamoto and P. A. Kollman, J. Comput. Chem. JCCHDD 0192-8651 13, 952 (1992). 10.1002/jcc.540130805
54. P. Jedlovszky,. Vincze, and G. Horvai, J. Chem. Phys. JCPSA6 0021-9606 117, 2271 (2002). 10.1063/1.1488579
55. P. Jedlovszky,. Vincze, and G. Horvai, Phys. Chem. Chem. Phys. PPCPFQ 1463-9076 6, 1874 (2004). 10.1039/b313231p
56. D. Stauffer, Introduction to Percolation Theory (Taylor & Francis, London, 1985). 10.4324/9780203211595