First principles calculations of NMR chemical shifts of liquid water at an amorphous silica interface

Zeitschrift fur Physikalische Chemie

Volumn 226, Issue 11-12, 2012, Pages 1415-1424

  Guo, Xiang Yang ^a   Watermann, Tobias ^a   Keane, Shane ^a   Allolio, Christoph ^a   Sebastiani, Daniel ^a,b  

^a FREIE UNIVERSITÄT BERLIN   (Germany)

^b MARTIN LUTHER UNIVERSITY HALLE WITTENBERG   (Germany)

Author keywords

Car parrinello molecular dynamics simulations; Confinement; DFT; Liquid water structure; MCM 41; NMR chemical shift calculations

Indexed keywords

CALCULATIONS; CHEMICAL MODIFICATION; CHEMICAL SHIFT; HYDROGEN BONDS; LIQUIDS; MOLECULAR DYNAMICS; MOLECULES; PERTURBATION TECHNIQUES; PLASMA CONFINEMENT; SILICA;

CAR-PARRINELLO MOLECULAR DYNAMICS SIMULATIONS; DENSITY FUNCTIONAL PERTURBATION THEORY; FIRST-PRINCIPLE APPROACH; FIRST-PRINCIPLES CALCULATION; HYDROGEN BONDING NETWORK; LIQUID WATER; NMR CHEMICAL SHIFTS; PERIODIC BOUNDARY CONDITIONS;

PHASE INTERFACES;

EID: 84871729510     PISSN: 09429352     EISSN: None     Source Type: Journal    
DOI: 10.1524/zpch.2012.0290     Document Type: Article

References (42)

1. B. Grünberg, T. Emmler, E. Gedat, I. Shenderovich, G. H. Findenegg, H. H. Limbach, and G. Buntkowsky, Chem. Eur. J. 10 (2004) 5689.
2. A. Faraone, L. Liu, C. Mou, P. Shih, J. Copley, and S. Chen, J. Chem. Phys. 7 (2003) 3963.
3. F. Mansour, R. M. Dimeo, and H. Peemoeller, Phys. Rev. E 66 (2002) 041307.
4. C. Pantalei, R. Senesi, C. Andreani, P. Sozzani, A. Comotti, S. Bracco, M. Beretta, Mario, P. Sokol, and G. Reiter, Phys. Chem. Chem. Phys. 13 (2011) 6022.
5. R. Mancinelli, S. Imberti, A. K. Soper, K. H. Liu, C. Y. Mou, F. Bruni, and M. A. Ricci, J. Phys. Chem. B 113 (2009) 16169.
6. P. Smirnov, T. Yamaguchi, S. Kittaka, S. Takahara, and Y. Kuroda, J. Phys. Chem. B 104 (2000) 5498.
7. V. Ostroverkhov, G. A. Waychunas, and Y. R. Shen, Phys. Rev. Lett. 94 (2005) 046102.
8. V. Kocherbitov and V. Alfredsson, J. Phys. Chem. B 112 (2007) 12906.
9. I. G. Shenderovich, D.Mauder, D. Akcakayiran, G. Buntkowsky, H. H. Limbach, and G. Findenegg, J. Chem. Phys. B 111 (2007) 12088.
10. X. S. Zhao, G. Q. Lu, A. K. Whittaker, G. J. Millar, H. Y. Zhu, J. Chem. Phys. B 101 (1997) 6525.
11. D. W. Hwang, A. K. Sinha, C. Y. Cheng, T. Y. Yu, and L. P. Hwang, J. Phys. Chem. B 105 (2001) 5713.
12. P. Gallo, M. Rovere, and S. H. Chen, J. Phys.: Condens. Matter 24 (2012) 064109.
13. S. Pizzanelli, S. Kababya, V. Frydman, M. Landau, and S. Vega, J. Phys. Chem. B 109 (2005) 8029.
14. E. P. Ng and S. Mintova, Micropor. Mesopor. Mat. 14 (2008) 1.
15. K. Shirono and H. Daiguji, J. Phys. Chem. B 111 (2007) 7938.
16. K. Kleestorfer, H. Vinek, and A. Jentys, J. Mol. Catal. A: Chem. 166 (2001) 53.
17. S. Takahara, N. Sumiyama, S. Kittaka, T. Yamaguchi, B. Funel, and M. Claire, Adsorption 109 (2005) 5814.
18. A. Lerbret, G. Lelong, P. Mason, M. L. Saboungi, and J. Brady, Food Biophys. 6 (2011) 233.
19. M. E. Tuckerman, Statistical Mechanics: Theory and Molecular Simulation, Oxford Graduate Texts, Oxford University Press Inc., New York (2010).
20. A. R. Bizzarriand and S. Cannistraro, J. Phys. Chem. B 106 (2002) 6617.
21. P. Gallo, M. Rapinesi, and M. Rovere, J. Chem. Phys. 117 (2002) 7.
22. H. E. Gottlieb, V. Kotlyar, and N. Abraham, J. Org. Chem. 62 (1997) 7512.
23. D. R. Banyai, T. Murakhtina, and D. Sebastiani, Magn. Reson. Chem. 48 (2010) S56.
24. P. A. Bonnaud, B. Coasne, and R. J-M. Pellenq, J. Phys.-Condens. Mat. 22 (2010) 284110.
25. A. A. Milischuk and B. M. Ladanyi, J. Chem. Phys. 135 (2011) 174709.
26. T. G. Lombardo, N. Giovambattista, and P. G. Debenedetti, Faraday Discuss. 141 (2009) 359.
27. R. Mancinelli, F. Bruni, and M. A. Ricci, J. Phys. Chem. Lett. 1 (2010) 1277.
28. R. Mills, J. Phys. Chem. 77 (1973) 685.
29. M. Sulpizi, M. Gaigeot, and M. Sprik, J. Chem. Theory 8 (2012) 1037.
30. Computer code CP2K, available from www:www.cp2k.org/.
31. A. D. Becke, Phys. Rev. A 38 (1988) 3098.
32. S. Goedecker, M. Teter, and J. Hutter, Phys. Rev. B 54 (1996) 1703.
33. S. Grimme, J. Comput. Chem. 27 (2006) 1787.
34. J. VandeVondele and J. Hutter, J. Chem. Phys. 127 (2007) 114105.
35. D. Sebastiani and M. Parrinello, Chem. Phys. Chem. 3 (2002) 675.
36. J. Schmidt, J. VandeVondele, I. F. Kuo, D. Sebastiani, J. I. Siepmann, J. Hutter, and C. J. Mundy, J. Phys. Chem. B 113 (2009) 11959.
37. J. Schmidt, A. Hoffmann, H. W. Spiess, and D. Sebastiani, J. Phys. Chem. B 110 (2006) 23204.
38. T. Murakhtina, J. Heuft, J. E. Meijer, and D. Sebastiani, Chem. Phys. Chem. 7 (2006) 2578.
39. Y. J. Lee, T. Murakhtina, D. Sebastiani, and H. W. Spiess, J. Am. Chem. Soc. 129 (2007) 12406.
40. A. Hoffmann, D. Sebastiani, E. Sugiono, K. S. Kim, H.W. Spiess, and I. Schnell, Chin. Phys. Lett. 388 (2004) 164.
41. K. Münnemann and H. W. Spiess, Nature Phys. 7 (2011) 522.
42. T. Metzroth, A. Hoffmann, R. Martín-Rapún, M. M. J. Smulders, K. Pieterse, A. R. A. Palmans, J. A. J. M. Vekemans, E. W. Meijer, H. W. Spiess, and J. Gauss, Chem. Sci. 2 (2011) 69.