Title: A molecular dynamics study of structure and dynamics of surfactant molecules in SDS spherical micelle
Author(s):

	N.Yoshii (Department of Pharmaceutical Sciences, Himeji Dokkyo University, Himeji 670-8524, Japan) ,
	S.Okazaki (Institute for Molecular Science, Myodaiji, Okazaki 444-8585, Japan)

An analysis of structure and dynamics of surfactant molecules in SDS micelle is presented based on molecular dynamics calculations. Two-dimentional surface correlation function for the hydrophilic sulfur atoms as well as the bond analysis between the hydrophobic alkyl chains shows that the surfactant molecules are packed sparsely in the micelle such that they form a soccer ball-like structure characterized by the coordination number of three. The hydrophobic bond between the surfactant molecules is produced and annihilated repeatedly in a time scale of about 100 ps but disappears by their diffusion in a time scale of about 1 ns.

Key words: molecular dynamics, micelle, surfactant
PACS: 71.15.Pd, 82.70.Uv

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