Title

Brownian dynamics simulation study of self-assembly of amphiphiles with large hydrophilic heads

Authors

Authors

G. K. Bourov;A. Bhattacharya

Comments

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Abbreviated Journal Title

J. Chem. Phys.

Keywords

MONTE-CARLO-SIMULATION; SURFACTANT SOLUTIONS; LATTICE MODEL; MICELLE; FORMATION; SOLVENT MIXTURE; PHASE-BEHAVIOR; MICELLIZATION; SYSTEMS; MOLECULES; DIBLOCK; Physics, Atomic, Molecular & Chemical

Abstract

We have studied the effect of shape of an amphiphilic molecule on micellization properties by carrying out stochastic molecular dynamics simulation on a bead-spring model of amphiphiles for several sizes of hydrophilic head group with a fixed hydrophobic tail length. Our studies show that the effect of geometry of an amphiphile on shape and cluster distribution of micelles is significant. We find the critical micelle concentration increases with the increasing size of the hydrophilic head. We demonstrate that the onset of micellization is accompanied by (i) a peak in the specific heat as found earlier in the simulation studies of lattice models, and (ii) a peak in the characteristic relaxation time of the cluster autocorrelation function. Amphiphiles with larger hydrophilic head form smaller micelles with sharper cluster distribution. Our studies are relevant to the controlled synthesis of nanostructures of desired shapes and sizes using self-assembling properties of amphiphiles. (C) 2005 American Institute of Physics.

Journal Title

Journal of Chemical Physics

Volume

122

Issue/Number

4

Publication Date

1-1-2005

Document Type

Article

Language

English

First Page

6

WOS Identifier

WOS:000226807000053

ISSN

0021-9606

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