Hydration and coordination of K+ solvation in water from ab initio molecular-dynamics simulation

Journal of Chemical Physics

Volumn 132, Issue 12, 2010, Pages

  Liu, Yi ^a,b   Lu, Haigang ^a   Wu, Yanbo ^a   Hu, Tuoping ^b   Li, Qiaoling ^b  

^a SHANXI UNIVERSITY   (China)

^b NORTH UNIVERSITY OF CHINA   (China)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO; AVERAGE COORDINATION NUMBER; CAR-PARRINELLO MOLECULAR DYNAMICS; EXPERIMENTAL VALUES; FIRST HYDRATION SHELL; HYDRATION STRUCTURE; MOLECULAR DYNAMICS SIMULATIONS; OXYGEN ATOM; POTASSIUM IONS; RADIAL DISTRIBUTION FUNCTIONS; WATER STRUCTURE; WEAK HYDROGEN BOND;

BIOLOGY; DISTRIBUTION FUNCTIONS; HYDROGEN BONDS; LIQUIDS; MOLECULAR DYNAMICS; OXYGEN; SOLVATION;

HYDRATION;

MONOVALENT CATION; OXYGEN; POTASSIUM; SOLVENT; WATER;

ARTICLE; CHEMISTRY; HYDROGEN BOND; MOLECULAR DYNAMICS; QUANTUM THEORY; TEMPERATURE;

CATIONS, MONOVALENT; HYDROGEN BONDING; MOLECULAR DYNAMICS SIMULATION; OXYGEN; POTASSIUM; QUANTUM THEORY; SOLVENTS; TEMPERATURE; WATER;

EID: 77950391024     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3369624     Document Type: Article

References (32)

1. H. Ohtaki and T. Radnai, Chem. Rev. (Washington, D.C.) CHREAY 0009-2665 93, 1157 (1993). 10.1021/cr00019a014
2. Y. Marcus, Chem. Rev. (Washington, D.C.) CHREAY 0009-2665 109, 1346 (2009). 10.1021/cr8003828
3. S. Yu. Noskov and B. Roux, Biophys. Chem. BICIAZ 0301-4622 124, 279 (2006). 10.1016/j.bpc.2006.05.033
4. R. M. Lawrence and R. F. Kruh, J. Chem. Phys. JCPSA6 0021-9606 47, 4758 (1967). 10.1063/1.1701694
5. N. Ohtomo and K. Arakawa, Bull. Chem. Soc. Jpn. BCSJA8 0009-2673 53, 1789 (1980). 10.1246/bcsj.53.1789
6. G. W. Neilson and G. W. Skipper, Chem. Phys. Lett. CHPLBC 0009-2614 114, 35 (1985). 10.1016/0009-2614(85)85050-8
7. A. C. Barnes, G. W. Neilson, and J. E. Enderby, J. Mol. Liq. JMLIDT 0167-7322 65-66, 99 (1995). 10.1016/0167-7322(95)00897-X
8. A. K. Soper and K. Weckström, Biophys. Chem. BICIAZ 0301-4622 124, 180 (2006). 10.1016/j.bpc.2006.04.009
9. R. Mancinelli, A. Botti, F. Bruni, M. A. Ricci, and A. K. Soper, Phys. Chem. Chem. Phys. PPCPFQ 1463-9076 9, 2959 (2007). 10.1039/b701855j
10. R. Mancinelli, A. Botti, F. Bruni, M. A. Ricci, and A. K. Soper, J. Phys. Chem. B JPCBFK 1089-5647 111, 13570 (2007). 10.1021/jp075913v
11. R. Car and M. Parrinello, Phys. Rev. Lett. PRLTAO 0031-9007 55, 2471 (1985). 10.1103/PhysRevLett.55.2471
12. L. Ramaniah, M. Bernasconi, and M. Parrinello, J. Chem. Phys. JCPSA6 0021-9606 111, 1587 (1999). 10.1063/1.479418
13. S. B. Rempe, D. Asthagiri, and L. R. Pratt, Phys. Chem. Chem. Phys. PPCPFQ 1463-9076 6, 1966 (2004). 10.1039/b313756b
14. S. Varma and S. B. Rempe, Biophys. Chem. BICIAZ 0301-4622 124, 192 (2006). 10.1016/j.bpc.2006.07.002
15. C. Krekeler, B. Hess, and L. Delle Site, J. Chem. Phys. JCPSA6 0021-9606 125, 054305 (2006). 10.1063/1.2218338
16. C. Krekeler and L. Delle Site, J. Phys.: Condens. Matter JCOMEL 0953-8984 19, 192101 (2007). 10.1088/0953-8984/19/19/192101
17. T. Ikeda, M. Boero, and K. Terakura, J. Chem. Phys. JCPSA6 0021-9606 126, 034501 (2007). 10.1063/1.2424710
18. M. Carrillo-Tripp, H. Saint-Martin, and I. Ortega-Blake, J. Chem. Phys. JCPSA6 0021-9606 118, 7062 (2003). 10.1063/1.1559673
19. A. Tongraar, K. R. Liedl, and B. M. Rode, J. Phys. Chem. A JPCAFH 1089-5639 102, 10340 (1998). 10.1021/jp982270y
20. S. S. Azam, T. S. Hofer, B. R. Randolf, and B. M. Rode, J. Phys. Chem. A JPCAFH 1089-5639 113, 1827 (2009). 10.1021/jp8093462
21. S. Yoo, X. C. Zeng, and S. S. Xantheas, J. Chem. Phys. JCPSA6 0021-9606 130, 221102 (2009). 10.1063/1.3153871
22. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. PRLTAO 0031-9007 77, 3865 (1996). 10.1103/PhysRevLett.77.3865
23. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. PRLTAO 0031-9007 78, 1396 (1997). 10.1103/PhysRevLett.78.1396
24. A. D. Becke, Phys. Rev. A PLRAAN 1050-2947 38, 3098 (1988). 10.1103/PhysRevA.38.3098
25. C. T. Lee, W. Yang, and R. G. Parr, Phys. Rev. B PRBMDO 0163-1829 37, 785 (1988). 10.1103/PhysRevB.37.785
26. CPMD code, Version 3.11.1, Copyright IBM Corp. 1990-2006, Copyright MPI für Festkörperforschung Stuttgart, 1997-2001.
27. S. Noś, J. Chem. Phys. JCPSA6 0021-9606 81, 511 (1984). 10.1063/1.447334
28. W. G. Hoover, Phys. Rev. A PLRAAN 1050-2947 31, 1695 (1985). 10.1103/PhysRevA.31.1695
29. K. Laasonen, A. Pasquarello, R. Car, C. Lee, and D. Vanderbilt, Phys. Rev. B PRBMDO 0163-1829 47, 10142 (1993). 10.1103/PhysRevB.47.10142
30. I. -F. W. Kuo, C. J. Mundy, M. J. McGrath, J. I. Siepmann, J. VandeVondele, M. Sprik, J. Hutter, B. Chen, M. L. Klein, F. Mohamed, M. Krack, and M. Parrinello, J. Phys. Chem. B JPCBFK 1089-5647 108, 12990 (2004). 10.1021/jp047788i
31. N. Troullier and J. L. Martins, Phys. Rev. B PRBMDO 0163-1829 43, 1993 (1991). 10.1103/PhysRevB.43.1993
32. See http://faculty.sxu.cn/luhg/pair-coord.txt.