Coarse-grained solvent-free model for computer simulation of self-assembled amphiphiles
Soumalya Bhowmick1, Jayashree Saha2
1Department of Physics, University of Calcutta, 92, A. P. C. Road, Kolkata, 700009, India.
Abstract:
We propose a novel coarse-grained model potential for computer simulation of amphiphiles in aqueous solvent. The model was specially designed to accommodate molecules having single or double chains belonging to various amphiphile species. The two-site potential representing amphiphile-water interaction was able to reproduce most of the experimentally observed phases of both the lipid and surfactant systems successfully. The present model, capable of dealing with non-identical molecules besides molecules having dissimilar components, opens up a sizeable scale of simulations for a wide variety of molecules of biological importance and other complex fluids as well.
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