(214q) Structure and Transport Property of Sodium Dodecyl Surfate Micelle in Water Phase: Molecular Dynamics Simulation Approach

Structure and Transport
Property of Sodium Dodecyl Surfate Micelle in Water
Phase:

Molecular Dynamics
Simulation Approach

Byeong Jae Chun and Seung
Soon Jang

Computational NanoBio Technology Laboratory, School of Materials Science
and Engineering, Georgia Institute of Technology, 771 Ferst
Drive NW, Atlanta, GA 30332-0245

We investigate the structure and
transport property of micelle consists of sodium dodecyl surfate
(SDS) in water phase using full atomistic molecular dynamics (MD) simulation. For
this, first, SDS is geometry-optimized using B3LYP and 6-31G** and then Mulliken population analysis is performed for atomic
charges.  Second, a spherical
self-assembled micelle is prepared by arranging SDS molecules to have a centrosymmetric inner structure and subsequently is located
in water phase. By performing MD simulation, the structure and stability of
micelle are characterized by 1) radius of gyration; 2) density distribution; 3)
Connolly surface area; 4) distribution of sodium atoms; 5) formation energy. The
simulated structure and energy will be compared to experimental ones in order
to validate our simulation protocols as well as force field. Once the
equilibrated SDS micelle is validated, the transport of various small atomic
and molecular species through micelle is analyzed using potential of mean force
(PMF) to characterize the permeability of SDS micelle in terms of free energy
barrier. We believe this study provides a molecular-level understanding of micelle
for its applications towards molecular carriers and molecular reactors.