Molecular dynamics investigation of the lamellar liquid-crystal D-phase in the octylammonium chloride/ water system

Molecular Simulation

Volumn 16, Issue 4-6, 1996, Pages 219-228

  Tobias, Douglas J ^a   Klein, Michael L ^a  

^a UNIVERSITY OF PENNSYLVANIA   (United States)

Author keywords

D phase; Liquid crystal; Octylammonium chloride water

Indexed keywords

EID: 0344911379     PISSN: 08927022     EISSN: None     Source Type: Journal    
DOI: 10.1080/08927029608024076     Document Type: Article

References (26)

1. M. P. Allen and D. J. Tildesley, Computer Simulation of Liquids, pbk. ed. Clarendon Press, Oxford, (1989).
2. H. J. C. Berendsen, J. R. Grigera and T. P. Straatsma, "The Missing Term in Effective Pair Potentials", J. Phys. Chem, 91, 6269-6271, (1987).
3. J. Böcker, M. Schlenkrich, P. Bopp and J. Brickmann, "Molecular Dynamics Simulation of a n-Hexadecyl-trimethyl Ammonium Chloride Monolayer", J. Phys. Chem, 96, 9915-9922, (1992).
4. J. Böcker, J. Brickmann and P. Bopp, "Molecular Dynamics Simulation of an-Decyl-trimethyl Ammonium Chloride Micelle in Water", J. Phys. Chem, 98, 712-717 (1994).
5. B. R. Brooks, R. Bruccoleri, B. Olafson, D. States, S. Swaminathan and M. Karplus, CHARMM: "A Program for Macromolecular Energy Minimization and Dynamics Calculations", J. Comp. Chem, 4, 187-217 (1983).
6. J. K. Buckner and W. L. Jorgensen, "Energetics and Hydration of the Constituent Ion Pairs of Tetramethyl Ammonium Chloride", J. Am. Chem. Soc, 111, 2507-2516 (1989).
7. G. Ciccotti and J. -P. Ryckaert, "Molecular Dynamics Simulation of Rigid Molecules", Comput. Phys. Rep., 4, 345-392 (1986).
8. K. V. Damodaran, K. M. Merz and B. P. Garber, "Structure and Dynamics of the Dilaurylphosphatidylethanolamine Lipid Bilayer", Biochemistry, 31, 7656-7664 (1992).
9. E. Egberts and H. J. C. Berendsen, "Molecular Dynamics Simulation of a Smectic Liquid Crystal with Atomic Detail", J. Chem. Phys., 89, 3718-3732 (1988).
10. P. Ekwall, L. Mandell and K. Fontell, "Two types of Soap in Ternary Systems", Acta Chem. Scand, 22, 1543-1550 (1968).
11. H. L. Friedman, A Course in Statistical Mechanics, Prentice-Hall, Englewood Cliffs (1985).
12. Z. Gamba, J. Hautman, J. C. Shelley and M. L. Klein, "Molecular Dynamics Investigation of a Newton Black Film", Langmuir, 8, 3155-3160 (1992).
13. W. L. Jorgensen and J. Gao, "Monte Carlo Simulation of the Hydration of Ammonium and Carboxylate Ions", J. Phys. Chem., 90, 2174-2182 (1986).
14. J. Martyna, M. L. Klein and M. Tuckerman, "Nosé-Hoover Chains: The Canonical Ensemble via Continuous Dynamics", J. Chem. Phys., 97, 2635-2643.
15. R. W. Pastor and R. M. Venable, in Computer Simulation of Biomolecular Systems, Vol. 2, van Gunsteren, W. F. Weiner, P. K. and Wilkinson, A. K., eds., Escom, Leiden (1993).
16. Reiher, W. E. Ph. D. Thesis, Harvard University, Cambridge (1985).
17. J. Seelig and A. Seelig, "Lipid Conformation in Model Membranes and Biological Membranes", Quart. Rev. Biophys., 13, 19-61 (1980).
18. J. C. Shelley, University of Pennsylvania, Philadelphia Pa, Ph.D. Thesis, (1992); see also: J. C. Shelley, M. Sprik and M. L. Klein, "Simulation of an Aqueous Sodium Octanoate Micelle using Polarizable Surfactant Molecules", Langmuir, 9, 916-926 (1993).
19. J. C. Shelley, University of Pennsylvania, Philadelphia Pa, Ph.D. Thesis, (1992); see also: J. C. Shelley, M. Sprik and M. L. Klein, "Simulation of an Aqueous Sodium Octanoate Micelle using Polarizable Surfactant Molecules", Langmuir, 9, 916-926 (1993).
20. J. Shelley, K. Watanabe and M. L. Klein, "Simulation of a Sodium Dodecylsulphate Micelle in Aqueous Solution", Int. J. Quantum Chem., Quantum Biol. Symp., 17, 102-117 (1990).
21. S. A. Simon, T. J. McIntosh, A. D. Magid and D. Needham, "Modulation of the Interbilayer Hydration Pressure by the Addition of Dipoles at the Hydrocarbon/Water Interface", Biophys. J., 61, 786-799 (1992).
22. D. Small, Hanbook of Lipid Research 4. The Physical Chemistry of Lipids, Plenum Press, New York (1986).
23. M. Tarek, D. J. Tobias and M. L. Klein, "Molecular Dynamics Simulation of Tetradecyltrimethylammonium Bromide Monolayers at the Air/Water Interface", J. Phys. Chem., 99, 1393-1402 (1995).
24. D. J. Tobias, K. Tu and M. L. Klein, "Molecular Dynamics Simulations of Solid and Liquid Alkanes using an All-atom Model", J. Phys. Chem., (1996).
25. T. Wärnheim, B. Bergenståhl, U. Henriksson, A. Malmvik and P. Nilsson, "An X-ray Investigation of the Lamellar Liquid Crystalline Phase in the Octylammonium Chloride/Water System", J. Colloid Interface Sci., 118, 233-242 (1987).
26. M. A. Wilson and A. Pohorille, "Molecular Dynamics of the Water-Lipid Bilayer Interface" Am. Chem. Soc., 116, 1490-1501 (1994).