Citation: CHEN Cong, LI Wei-Zhong, SONG Yong-Chen, WENG Lin-Dong. Structure and Kinetics of Hydrogen Bonds in Aqueous Glucose Solutions[J]. Acta Physico-Chimica Sinica, ;2011, 27(06): 1372-1378. doi: 10.3866/PKU.WHXB20110626 shu

Structure and Kinetics of Hydrogen Bonds in Aqueous Glucose Solutions

1.
Key Laboratory of Ocean Energy Utilization and Energy Conservation of Ministry of Education, Dalian University of Technology, Dalian 116024, Liaoning Province, P. R. China

Received Date: 31 March 2011
Available Online: 5 May 2011
Fund Project: 国家自然科学基金重点项目(50736001) (50736001)教育部中央高校基本科研业务费专项资金(DUT11NY01)资助 (DUT11NY01)

Hydrogen bonding structure and kinetics in aqueous glucose solutions with different concentrations were studied using the molecular dynamics simulation method. The percentage distributions of glucose and water molecules with i hydrogen bonds (intra, inter, or both) were analyzed. We find that a critical number N exists and the percentage of glucose or water molecules with N hydrogen bonds is the highest. When i<N, the percentage of glucose or water molecules with i hydrogen bonds increases as the glucose concentration increases, while when i>N the percentage of glucose or water molecules with i hydrogen bonds decreases as the glucose concentration increases. Continuous and intermittent autocorrelation functions for the different hydrogen bonds (intra-hydrogen bonds in the glucose molecules, hydrogen bonds between glucose molecules, hydrogen bonds between the water molecules, hydrogen bonds between the glucose and water molecules, and all hydrogen bonds) and the hydrogen bond lifetimes were also calculated.
- Molecular dynamics simulation,
- Hydrogen bond,
- TIP3P model,
- Cryoprotective agent
1. [1]
  
  (1) Pitt, R. E.; Steponkus, P. L. Cryobiology 1989, 26, 44.
2. [2]
  (2) Karlsson, J. O. M.; Cravalho, E. G.; Toner, M. Journal of Applied Physics 1994, 75, 4442.
3. [3]
  (3) Toner, M.; Cravalho, E. G. Journal of Applied Physics 1990, 67, 1582.
4. [4]
  (4) Zhao, G.; Luo, D.; Gao, D. AIChE J. 2006, 52, 2596.
5. [5]
  (5) Chudotvortsev, I. G.; Yatsenko, O. B. Russian Journal of Applied Chemistry 2007, 80, 201.
6. [6]
  (6) Cooke, S. A.; Jonsdottir, S. O.;Westh, P. Journal of Chemical and Engineering Data 2002, 47, 1185.
7. [7]
  (7) Deumier, F.; Bohuon, P. Journal of Food Engineering 2005, 68, 377.
8. [8]
  (8) Fuchs, K.; Kaatze, U. Journal of Physical Chemistry B 2001, 105, 2036.
9. [9]
  (9) Grgur, B. N.; Zugic, D. L.; Gvozdenovic, M. M.; Trisovic, T. L. Carbohydrate Research 2006, 341, 1779.
10. [10]
  (10) Silva, A. M.; da Silva, E. C.; da Silva, C. O. Carbohydrate Research 2006, 341, 1029.
11. [11]
  (11) Smith, L. J.; Price, D. L.; Chowdhuri, Z.; Brady, J.W.; Saboungi, M. L. Journal of Chemical Physics 2004, 120, 3527.
12. [12]
  (12) Zuccarello, F.; Buemi, G. Carbohydrate Research 1995, 273, 129.
13. [13]
  (13) Naidoo, K. J.; Gamieldien, M. R.; Chen, J. Y. J.;Widmalm, G.; Maliniak, A. Journal of Physical Chemistry B 2008, 112, 15151.
14. [14]
  (14) Miyata, T. Condensed Matter Physics 2007, 10, 433.
15. [15]
  (15) Lewis, B. E.; Schramm, V. L. Journal of the American Chemical Society 2001, 123, 1327.
16. [16]
  (16) Hoffmann, M.; Rychlewski, J. Journal of the American Chemical Society 2001, 123, 2308.
17. [17]
  (17) Elias, K.; Csonka, G.; Kolossvary, I.; Csizmadia, I. G. Magyar Kemiai Folyoirat 1998, 104, 475.
18. [18]
  (18) da Silva, C. O.; Mennucci, B.; Vreven, T. Journal of Organic Chemistry 2004, 69, 8161.
19. [19]
  (19) Bagno, A.; Rastrelli, F.; Saielli, G. Journal of Organic Chemistry 2007, 72, 7373.
20. [20]
  (20) Mason, P. E.; Neilson, G.W.; Enderby, J. E.; Saboungi, M. L.; Cuello, G.; Brady, J.W. Journal of Chemical Physics 2006, 125, 224505.
21. [21]
  (21) Schnupf, U.;Willett, J. L.; Momany, F. Carbohydrate Research 2010, 345, 503.
22. [22]
  (22) Paolantoni, M.; Sassi, P.; Morresi, A.; Santini, S. Journal of Chemical Physics 2007, 127, 024504.
23. [23]
  (23) Gallina, M. E.; Comez, L.; Perticaroli, S.; Morresi, A.; Cesaro, A.; De Giacomo, O.; Di Fonzo, S.; Gessini, A.; Masciovecchio, C.; Palmieri, L.; Paolantoni, M.; Sassi, P.; Scarponi, F.; Fioretto, D. Philosophical Magazine 2008, 88, 3991.
24. [24]
  (24) Suzuki, T.; Sota, T. Journal of Chemical Physics 2003, 119, 10133.
25. [25]
  (25) Suzuki, T. Physical Chemistry Chemical Physics 2008, 10, 96.
26. [26]
  (26) Mason, P. E.; Neilson, G.W.; Enderby, J. E.; Saboungi, M. L.; Brady, J.W. Journal of Physical Chemistry B 2005, 109, 13104.
27. [27]
  (27) Te, J. A.; Tan, M. L.; Ichiye, T. Chemical Physics Letters 2010, 491, 218.
28. [28]
  (28) Lee, S. L.; Debenedetti, P. G.; Errington, J. R. Journal of Chemical Physics 2005, 122, 204511
29. [29]
  (29) Phillips, J. C.; Braun, R.;Wang,W.; Gumbar, J.; Tajkhorshid, E.; Villa, E.; Chipot, C.; Skeel, R. D.; Kale, L.; Schulten, K. Journal of Computational Chemistry 2005, 26, 1781.
30. [30]
  (30) Guvench, O.; Greene, S. N.; Kamath, G.; Brady, J.W.; Venable, R. M.; Pastor, R.W.; Alexander, D.; MacKerell, J. Journal of Computational Chemistry 2008, 29, 2543.
31. [31]
  (31) Ryckaert, J. P. Molecular Physics 1985, 55, 549.
32. [32]
  (32) Darden, T.; York, D.; Pedersen, L. Journal of Chemical Physics 1993, 98, 10089.
33. [33]
  (33) Procacci, P.; Marchi, M. Journal of Chemical Physics 1996, 104, 3003.
34. [34]
  (34) Martyna, G. J.; Tobias, D. J.; Klein, M. L. Journal of Chemical Physics 1994, 101, 4177.
35. [35]
  (35) Feller, S. E.; Zhang, Y.; Pastor, R.W.; Brooks, B. R. Journal of Chemical Physics 1995, 103, 4613.
36. [36]
  (36) Brunger, A. T. X-PLOR, 3.1 ed.; The Howard Hugher Medical Institute and Department of Molecular Biophysics and Biochemistry: Yale University, 1992; pp A System for X.
37. [37]
  (37) Chen, C.; Li,W. Z. Acta Phys. -Chim. Sin. 2009, 25, 507.
38. [38]
  [陈聪, 李维仲. 物理化学学报, 2009, 25, 507.]
39. [39]
  (38) Chen, C.; Li,W.; Song, Y.; Yang, J. Molecular Physics 2009, 107, 673.
40. [40]
  (39) Elola, M. D.; Ladanyi, B. M. Journal of Chemical Physics 2006, 125, 184506.
41. [41]
  (40) Lee, H. S.; Tuckerman, M. E. Journal of Chemical Physics 2007, 126, 164501.
42. [42]
  (41) Guardia, E.; Marti, J.; Padro, J. A.; Saiz, L.; Komolkin, A. V. Journal of Molecular Liquids 2002, 96-97, 3.
43. [43]
  (42) Root, L. J.; Berne, B. J. Journal of Chemical Physics 1997, 107, 4350.
44. [44]
  (43) Skarmoutsos, l.; Guardia, E.; Samios, J. Journal of Chemical Physics 2010, 133, 014504.
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