Proton tunneling in fatty acid/soap crystals?

Journal of Chemical Physics

Volumn 118, Issue 1, 2003, Pages 1-3

  Saitta, A Marco ^a   Klein, Michael L ^b  

^a CNRS   (France)

^b UNIVERSITY OF PENNSYLVANIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CALCULATIONS; COMPUTER SIMULATION; CRYSTAL STRUCTURE; ELECTRON TUNNELING; FATTY ACIDS; HYDROGEN BONDS; MOLECULAR STRUCTURE; MOLECULAR VIBRATIONS; POSITIVE IONS; PROTONS; QUANTUM THEORY; SODIUM;

BILAYER STRUCTURE; CAR-PARRINELLO MOLECULAR DYNAMICS; PALMITIC ACID; PROTON TUNNELING; SOAP CRYSTAL; SODIUM CATION;

MOLECULAR DYNAMICS;

EID: 0037261079     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1531583     Document Type: Article

References (13)

1. R. G. Laughlin, The Aqueous Phase Behavior of Surfactants (Academic, London, 1994)
2. D. M. Small, The Physical Chemistry of Lipids (Plenum, New York, 1988)
3. M. L. Lynch, F. Wireko, M. Tarek, and M. L. Klein, J. Phys. Chem. B 105, 552 (2001).
4. H. H. Mantsch, S. F. Weng, P. W. Yang, and H. H. Eysel, J. Mol. Struct. 324, 133 (1994).
5. R. Car and M. Parrinello, Phys. Rev. Lett. 55, 2471 (1985).
6. M. Bernasconi, P. L. Silvestrelli, and M. Parrinello, Phys. Rev. Lett. 81, 1235 (1998)
7. J. S. Tse et al., Phys. Rev. Lett. 85, 3185 (2000).
8. J. Hutter, P. Ballone, M. Bernasconi, P. Focher, E. Fois, S. Gdecker, M. Parrinello, and M. E. Tuckerman, CPMD version 3.0 MPI fr Festkrperforschung and IBM Research Laboratory, Stuttgart and Zrich, 1990-1996.
9. A. D. Becke, Phys. Rev. A 38, 3098 (1988)
10. C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B 37, 785 (1988).
11. N. Troullier and J. L. Martins, Phys. Rev. B 43, 1993 (1991).
12. Since the sound velocity along an alkane backbone is of the order of 18 Km/s, the slowest phonon traverses the full system at least 30 times.
13. M. E. Tuckerman, D. Marx, M. L. Klein, and M. Parrinello, Science 245, 817 (1997).