Dioctyl sodium sulfosuccinate surfactant self-assembly dependency of solvent hydrophilicity: a modelling study.

The self-assembly of dioctyl sodium sulfosuccinate (AOT) model surfactant in solvent environments of differing polarity is examined by means of dissipative particle dynamics (DPD) bead model parametrized against Hildebrand solubility parameters from atomistic molecular dynamics (MD) simulations. The model predicts that in hydrophobic solvents ( dodecane) the surfactant forms small ( ∼ 8) reverse micellar aggregates, while in a solvent corresponding to water lamellar assembly takes place, in good agreement with literature structural parameters. Interestingly, solvents of intermediate polarity lead to formation of large, internally structured aggregates.

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

We explore here the assembly and adsorption response of a ternary bio oil-phospholipid-water system 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.

Equilibrium state model for surfactants in oils: Colloidal assembly and adsorption.

An equilibrium state model addressing the aggregation and adsorption of colloidal assemblies in apolar solvents (oils) via monomer exchange is presented. The model is based on the previously reported step-wise aggregation response of fatty acids and monoglycerides in bio-oils, and captures surface crowding via scaled particle theory (SPT). The sensitivity of key observables - mean aggregation number, adsorbed surfactant amount, and free monomer concentration - to model parameters is demonstrated.

Experimental and Simulation Study of the Solvent Effects on the Intrinsic Properties of Spherical Lignin Nanoparticles.

Spherical lignin nanoparticles (LNPs) fabricated nanoprecipitation of dissolved lignin are among the most attractive biomass-derived nanomaterials. Despite various studies exploring the methods to improve the uniformity of LNPs or seeking more application opportunities for LNPs, little attention has been given to the fundamental aspects of the solvent effects on the intrinsic properties of LNPs. In this study, we employed a variety of experimental techniques and molecular dynamics (MD) simulations to investigate the solvent effects on the intrinsic properties of LNPs.

Physisorption of bio oil nitrogen compounds onto montmorillonite.

We assess computationally the adsorption of a series of nitrogen containing heterocycles and fatty acid amides from bio-oil on a model clay surface, Na-montmorillonite. The adsorption energies and conformations predicted by atomistic detail molecular dynamics (MD) simulations are compared against density functional theory (DFT) based molecular electrostatic potentials (MEP) and Hirshfeld, AIM, Merz-Singh-Kollman, and ChelpG charges. MD predicts systematically adsorption cation bridging with adsorption strength of the heterocycles following purine > pyridine > imidazole > pyrrole > indole > quinoline.

Adsorption of impurities in vegetable oil: A molecular modelling study.

Here, the adsorption of impurity species from triglyceride solvent representing a model vegetable oil is studied using atomistic molecular dynamics simulations. We compare the adsorption of water, glycerol, oleic acid, monoolein, and two types of phospholipids on model silica adsorbents differing in their OH-group density, i.e.

Simulations Study of Single-Component and Mixed n-Alkyl-PEG Micelles.

Here, we study one-component and mixed n-alkyl-poly(ethylene glycol) (C E ) micelles with varying poly(ethylene glycol) (PEG) chain lengths n using coarse-grained molecular simulations. These nonionic alkyl-PEG surfactants and their aggregates are widely used in bio and chemical technology. As expected, the simulations show that increasing the PEG chain length decreases the alkyl-PEG micelle core diameter and the aggregation number but also enhances PEG chain penetration to the core region and spreads the micelle corona.