Work

Molecular dynamics of space-confined water inside Span 80 reverse micelles with an all-atom and coarse-grained solvent

Year: 2025

Type: article

Abstract: a standard Lennard-Jones 12-6 potential. All simulations were performed with the NAMD package. Our results highlight the presence of two distinct regions of inner-core and interfacial water, and show that the structural and dynamical properties of these are not significantly affected by a CG modeling of cyclohexane, confirming that the simulation time can be considerably reduced by blurring the solvent details while keeping an accurate AA description of the part of the system of real interest.

Source: Physical Chemistry Chemical Physics

DOI: 10.1039/d5cp02542g

Authors: Andrea Piserchia, Sergio Rampino, Mirco Zerbetto, Francesca Tajoli, Silvia Gross, Antonino Polimeno

Institution: University of Padua

Language: English

Topic: Surfactants and Colloidal Systems

Subfield: Organic Chemistry

Field: Chemistry

Domain: Physical Sciences

Open Access status: hybrid

Funder: Ministero dell'Università e della Ricerca

Award: G2544019088