Phase diagram of self-assembled sophorolipid morphologies from mesoscale simulations

TitlePhase diagram of self-assembled sophorolipid morphologies from mesoscale simulations
Publication TypeJournal Article
Year of Publication2018
AuthorsSarkar, S, Chakraborty, S, Roy, S
JournalJournal of Molecular Liquids
Volume254
Pagination198-207
Date PublishedMAR
ISSN0167-7322
KeywordsBolaamphiphile, Flip frequency, Mesoscale simulation, Orientation of chains, Self-assembly
Abstract

We have constructed a phase diagram from the self-assembled morphologies of linolenic acid sophorolipid in water by performing mesoscale simulations in different concentrations. The dependence of morphologies and its properties of the self-assembled structure as a function of the concentration of bolaamphiphile in water are investigated. Two hydrophilic head groups and one hydrophobic tail group of bolaamphiphile have been mapped to beads for mesoscale simulation. The interaction parameters between different beads are calculated using Flory-Huggins solution theory. Flory-Huggins x-parameters have been calculated from atomistic simulation and experimental data of pure components constituting linolenic acid sophorolipid. We have obtained different self-assembled morphologies depending upon the concentrations of sophorolipid in water. We have explored the arrangements of hydrophobic and hydrophilic groups of the sophorolipid chains in the different morphologies. The sophorolipid chains found to be present in different structural arrangements. The residence time and flip frequency of these lipids in different orientations have been calculated and discussed in this work. (C) 2018 Elsevier B.V. All rights reserved.

DOI10.1016/j.molliq.2018.01.092
Type of Journal (Indian or Foreign)Foreign
Impact Factor (IF)3.648
Divison category: 
Physical and Materials Chemistry

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