Explicit-water molecular dynamics study of a short-chain 3,3 ionene in solutions with sodium halides

Journal of Chemical Physics

Volumn 130, Issue 13, 2009, Pages

  Druchok, M ^a   Vlachy, V ^b   Dill, K A ^c  

^a INSTITUTE FOR CONDENSED MATTER PHYSICS   (Ukraine)

^b UNIVERSITY OF LJUBLJANA   (Slovenia)

^c UNIVERSITY OF CALIFORNIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CHARGE INTERACTIONS; COUNTER-IONS; ENTHALPIES OF DILUTIONS; EXPLICIT WATERS; FLUORINE IONS; HYDROPHOBIC GROUPS; IODINE IONS; ION EFFECTS; IONIC CHARGES; MOLECULAR DYNAMICS SIMULATIONS; MONOMER UNITS; NEGATIVE ENTHALPIES; OSMOTIC COEFFICIENTS; PAIR DISTRIBUTIONS; POLYMER CHAINS; SOLVATION THEORIES; SOLVENT MODELS; SYSTEMATIC EXPERIMENTS; TEMPERATURE INCREASE;

ENTHALPY; FLUORINE; HYDROPHOBICITY; INDUSTRIAL CHEMICALS; IODINE; IONIZATION OF LIQUIDS; IONS; MOLECULAR DYNAMICS;

DYNAMICS;

BROMIDE; FLUORIDE SODIUM; ION; SODIUM BROMIDE; SODIUM CHLORIDE; SODIUM DERIVATIVE; WATER;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; SOLUTION AND SOLUBILITY;

BROMIDES; IONS; MODELS, MOLECULAR; SODIUM CHLORIDE; SODIUM COMPOUNDS; SODIUM FLUORIDE; SOLUTIONS; WATER;

EID: 64549152027     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3078268     Document Type: Article

References (46)

1. Z. Alexandrowicz and A. Katchalsky, J. Polym. Sci. A 1, 3231 (1963). 0449-2951
2. D. Dolar, in Polyelectrolytes, edited by, E. Selegny, M. Mandel, and, U. P. Strauss, (Reidel, Dordrecht, 1974), pp. 97-113.
3. H. Dautzenberg, W. Jaeger, J. Kötz, B. Philipp, C. Seidel, and D. Stscherbina, Polyelectrolytes Formation, Characterization and Application (Hanser, Munich, 1994).
4. J. Blaul, M. Wittemann, M. Ballauff, and M. Rehahn, J. Phys. Chem. B 1089-5647 10.1021/jp001468r 104, 7077 (2000).
5. C. Holm, J. F. Joanny, K. Kremer, R. R. Netz, P. Reineker, C. Seidel, T. A. Vilgis, and R. G. Winkler, Adv. Polym. Sci. 166, 67 (2004). 0065-3195
6. R. Q. Yang, H. B. Wu, Y. Cao, and G. C. Bazan, J. Am. Chem. Soc. 0002-7863 10.1021/ja063723c 128, 14422 (2006).
7. R. Q. Yang, A. Garcia, D. Korystov, A. Mikhailovsky, G. C. Bazan, and T. Q. Nguyen, J. Am. Chem. Soc. 128, 16532 (2006). 0002-7863
8. U. P. Strauss, in Polyelectrolytes, edited by, E. Selegny, M. Mandel, and, U. P. Strauss, (Reidel, Dordrecht, 1974), pp. 79-85.
9. W. Kunz, Pure Appl. Chem. 78, 1611 (2006). 0033-4545
10. V. Vlachy, Pure Appl. Chem. 80, 1253 (2008). 0033-4545
11. P. W. Hales and G. Pass, Eur. Polym. J. 17, 651 (1981). 0014-3057
12. G. Vesnaver, M. Rudež, C. Pohar, and J. Škerjanc, J. Phys. Chem. 0022-3654 10.1021/j150655a046 88, 2411 (1984).
13. K. Arh and C. Pohar, Acta Chim. Slov. 48, 385 (2001). 1318-0207
14. D. Casson and A. Rembaum, Macromolecules 0024-9297 10.1021/ma60025a018 5, 75 (1972).
15. J. Nagaya, A. Minakata, and A. Tanioka, Langmuir 0743-7463 10.1021/la981190i 15, 4129 (1999).
16. J. Nagaya, A. Minakata, and A. Tanioka, Colloids Surf., A 148, 163 (1999).
17. J. Nagaya, A. Minakata, and A. Tanioka, Rep. Prog. Polym. Phys. Jpn. 40, 123 (1997).
18. K. Arh, C. Pohar, and V. Vlachy, J. Phys. Chem. B 1089-5647 10.1021/jp025858k 106, 9967 (2002).
19. G. S. Manning, J. Chem. Phys. 0021-9606 10.1063/1.1672157 51, 924 (1969).
20. J. Piero, B. L. Bhuiyan, J. Reščič, and V. Vlachy, J. Chem. Phys. 0021-9606 10.1063/1.2768963 127, 104904 (2007).
21. I. Lipar, P. Zalar, C. Pohar, and V. Vlachy, J. Phys. Chem. B 111, 10130 (2007). 1520-6106
22. F. Molnar and J. Rieger, Langmuir 0743-7463 10.1021/la048057c 21, 786 (2005).
23. A. A. Chialvo and J. M. Simonson, J. Phys. Chem. B 1089-5647 10.1021/jp053512e 109, 23031 (2005).
24. R. Chang and A. Yethiraj, Macromolecules 0024-9297 10.1021/ma051095y 39, 821 (2006).
25. B. Jerman, Č Podlipnik, and K. Kogej, Acta Chim. Slov. 54, 509 (2007). 1318-0207
26. M. Druchok, B. Hribar-Lee, H. Krienke, and V. Vlachy, Chem. Phys. Lett. 450, 281 (2008). 0009-2614
27. V. Vlachy, B. Hribar-Lee, J. Reščič, and Yu. V. Kalyuzhnyi, in Ionic Soft Matter: Modern Trends in Theory and Applications, NATO Science Series II: Mathematics, Physics and Chemistry Vol. 206, edited by, D. Henderson, M. F. Holovko, and, A. Trokhymchuk, (Springer, Dordrecht, 2005), pp. 199-231.
28. Yu. V. Kalyuzhnyi, V. Vlachy, and P. T. Cummings, Chem. Phys. Lett. 0009-2614 10.1016/j.cplett.2007.03.028 438, 238 (2007).
29. H. J. C. Berendsen, J. R. Grigera, and T. P. Straatsma, J. Phys. Chem. 0022-3654 10.1021/j100308a038 91, 6269 (1987).
30. J. J. P. Stewart, J. Comput. Chem. 0192-8651 10.1002/jcc.540100208 10, 209 (1989).
31. A. Klamt and G. Schuurmann, J. Chem. Soc., Perkin Trans. 1993, 799.
32. J. J. P. Stewart, MOPAC 2002, Fujitsu Limited, Tokyo, Japan, 1999.
33. W. L. Jorgensen, D. S. Maxwell, and J. Tirado-Rives, J. Am. Chem. Soc. 0002-7863 10.1021/ja9621760 118, 11225 (1996).
34. J. Aaqvist, J. Phys. Chem. 0022-3654 10.1021/j100384a009 94, 8021 (1990).
35. G. Palinkas, O. Riede, and K. Heinzinger, Z. Naturforsch. A 32, 1197 (1977). 0932-0784
36. S. Melchionna, G. Ciccotti, and B. L. Holian, Mol. Phys. 0026-8976 10.1080/00268979300100371 78, 533 (1993).
37. S. H. Lee and J. C. Rasaiah, J. Phys. Chem. 0022-3654 10.1021/jp953050c 100, 1420 (1996).
38. G. Lamoureux and B. Roux, J. Phys. Chem. B 1089-5647 10.1021/jp056043p 110, 3308 (2006).
39. R. Ayala, J. M. Martinez, R. R. Pappalardo, and E. S. Marcos, J. Chem. Phys. 0021-9606 10.1063/1.1615764 119, 9538 (2003).
40. G. Ahn-Ercan, H. Krienke, and W. Kunz, Curr. Opin. Colloid Interface Sci. 9, 92 (2004). 1359-0294
41. P. G. Kusalik and I. M. Svischev, Science 0036-8075 10.1126/science.265. 5176.1219 265, 1219 (1994).
42. G. Kortüm, Treatise on Electrochemistry, 2nd ed. (Elsevier, Amsterdam, 1965).
43. C. Pohar (unpublished).
44. M. Lukšič, B. Hribar-Lee, V. Vlachy, and R. Büchner, " Dielectric relaxation spectroscopy of aliphatic ionene bromides and fluorides in water: The role of the polyion's charge density and the nature of the counter-ions., " Macromolecules (in press). 0036-8075
45. B. Róžycka-Roszak, R. yka, and J. Sarapuk, Z. Naturforsch. C 55C, 413 (2000).
46. B. Róžycka-Roszak, R. yka, and J. Sarapuk, Z. Naturforsch. C 56C, 154 (2001).