Molecular-dynamics

Reverse Micellar Systems Modeling

We use molecular dynamics (MD) and dynamic light scattering (DLS) measurements to analyze the size of reverse micellar structures in the AOT-water-isooctane system at different water-to-surfactant ratios at ambient temperature and pressure. We find good qualitative agreement for the size and morphology behavior of the reverse micelle structures between molecular dynamics calculations and DLS measurements. The combination of MD with DLS allows a better interpretation of the experimental results, in particular for conditions where the structures are non-spherical, commonly observed at lower water-to-surfactant ratios.

Hexaboride Pair Potentials from Density Functional Theory and Molecular Dynamics

Ca, Ba, and Sr Hexaboride Pair Potentials from DFT and MD

Modeling MB6 Materials using Molecular Dynamics and Ab initio Methods

Molecular Dynamics Simulations of Reverse Micellar Solutions with Solvation Salts

Modeling MB6 Materials using Molecular Dynamics and Ab initio Methods

Ionic Effects On the Stability and Morphology of AOT-WATER-Isooctane Reverse Micelles: Molecular Dynamics and Dynamic LIGHT Scattering Perspective

Molecular dynamics modeling of reverse micelles: dynamics of precipitates in the core

Analysis of Reverse Micelles in AOT/Water/Isooctane using DLS and Molecular Dynamics

Molecular Dynamics of Reverse Micelles: Simulation Time and Pre-Built Structures Considerations in The Modeling of the AOT-Water-Isooctane System