From microemulsion phase diagrams to hydrophilicity and hydration controlled adsorption: a dissipative particle dynamics modelling study of phospholipid assembly in bio oils

Maisa Vuorte, Maria Sammalkorpi*

*Corresponding author for this work

Research output: Contribution to journalArticleScientificpeer-review

2 Citations (Scopus)
29 Downloads (Pure)

Abstract

We explore here the assembly and adsorption response of a ternary bio oil-phospholipid-water system via dissipative particle dynamics (DPD) simulations. The mesoscale, particle-based modelling approach allows the examination of large-scale self-assembly response of dipalmitoylphosphatidylcholine (DPPC) phospholipids in a model bio oil solvent (modelled by triglycerides) in the presence of varying amounts of water. We report the reverse micellar and microemulsion assembly phase diagrams of the ternary mixture, verifying the model against literature data. The results show water content vs phospholipid concentration dependent transitions in reverse micellar to network-like and various lamellar phases in bulk assembly. Examination of the DPPC adsorption to smooth, homogeneous adsorbate surfaces of differing polarity reveals that phospholipid adsorption response transitions between discrete assemblies on polyethylene-like hydrophobic to continuous coating on mica-like hydrophilic substrates as the function of phospholipid and water concentrations. The significance of the work is that the presented model for phospholipid assembly in apolar solvents is capable of predicting accurately large scale assembly response and morphology changes including adsorption response in terms of system variables. The presented parametrization and verification information of the model enable readily extending the approach to other systems. The work provides computational access for tuning lipid-based microemulsion systems and their adsorption.

Original languageEnglish
Pages (from-to)5538-5550
JournalSoft Matter
Volume19
Issue number29
Early online date22 Jun 2023
DOIs
Publication statusPublished - 7 Aug 2023
MoE publication typeA1 Journal article-refereed

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