Structural Properties of Nonionic Monorhamnolipid Aggregates in Water Studied by Classical Molecular Dynamics Simulations

Elango Munusamy, Charles M. Luft, Jeanne E Pemberton, Steven D Schwartz

Research output: Contribution to journalArticle

5 Citations (Scopus)

Abstract

Molecular dynamics simulations were carried out to investigate the structure and stabilizing factors of aggregates of the nonionic form of the most common congener of monorhamnolipids, α-rhamnopyranosyl-β-hydroxydecanoyl-β-hydroxydecanoate (Rha-C10-C10), in water. Aggregates of size ranging from 5 to 810 monomers were observed in the simulation forming spherical and ellipsoidal structures, a torus-like structure, and a unilamellar vesicle. The effects of the hydrophobic chain conformation and alignment in the aggregate, role of monomer⋯monomer and monomer⋯water H-bonds, and conformations of monomers in the aggregate were studied in detail. The unilamellar vesicle is highly stable due to the presence of isolated water molecules inside the core adding to the binding energy. Dissociation of a monomer from a larger micellar aggregate is relatively easy compared to that from smaller aggregates as seen from potential of mean force calculations. This analysis also shows that monomers are held more strongly in aggregates of Rha-C10-C10 than the widely used surfactant sodium dodecyl sulfate. Comparisons between the aggregation behavior of nonionic and anionic forms of Rha-C10-C10 are presented.

Original languageEnglish (US)
Pages (from-to)5781-5793
Number of pages13
JournalJournal of Physical Chemistry B
Volume121
Issue number23
DOIs
StatePublished - Jun 15 2017

Fingerprint

Molecular dynamics
Structural properties
molecular dynamics
Water
Computer simulation
water
monomers
Monomers
simulation
Unilamellar Liposomes
Conformations
congeners
Sodium dodecyl sulfate
Binding energy
sodium sulfates
Surface-Active Agents
Sodium Dodecyl Sulfate
Surface active agents
Agglomeration
binding energy

ASJC Scopus subject areas

  • Surfaces, Coatings and Films
  • Physical and Theoretical Chemistry
  • Materials Chemistry

Cite this

Structural Properties of Nonionic Monorhamnolipid Aggregates in Water Studied by Classical Molecular Dynamics Simulations. / Munusamy, Elango; Luft, Charles M.; Pemberton, Jeanne E; Schwartz, Steven D.

In: Journal of Physical Chemistry B, Vol. 121, No. 23, 15.06.2017, p. 5781-5793.

Research output: Contribution to journalArticle

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