Hybrid Atomistic and Coarse-Grained Model for Surfactants in Apolar Solvents
Loading...
Access rights
openAccess
publishedVersion
URL
Journal Title
Journal ISSN
Volume Title
A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä
This publication is imported from Aalto University research portal.
View publication in the Research portal (opens in new window)
View/Open full text file from the Research portal (opens in new window)
Other link related to publication (opens in new window)
View publication in the Research portal (opens in new window)
View/Open full text file from the Research portal (opens in new window)
Other link related to publication (opens in new window)
Authors
Date
2019-01-01
Major/Subject
Mcode
Degree programme
Language
en
Pages
Series
ACS Omega, Volume 4, issue 13
Abstract
Here, we develop and verify the performance of a hybrid molecular modeling approach that combines coarse-grained apolar solvent and atomistic solute or polar solvent description, for example, for description of reverse micellar systems. The coarse-grained solvent model is directly applicable to organic solvents encompassing alkane, alkene, and fatty acid ester functional groups and connects directly to both standard united-Atom GROMOS 53A6 and all-Atom CHARMM27 force fields, as well as the atomistic detail water models compatible with these force fields. The different levels of description are coupled via explicit, unscaled electrostatics, and scaled mixing rules for dispersive interactions. The hybrid model is in near-quantitative agreement with fully atomistic simulations when combined with the CHARMM27 model but underestimates modestly surfactant aggregation when using GROMOS 53A6 united-Atom description. The use of truncated electrostatics affords up to a 9-fold increase in computational speed without significant loss of accuracy. However, long-range electrostatic calculations and load imbalance at high core counts can significantly degrade the performance. We demonstrate the usability of the hybrid model by assessing the reverse micelle formation of a homologous series of nonionic glycerolipids via large-scale self-Assembly simulations. The presented model is demonstrated here for accurate description of surfactant systems in apolar solvents, with and without also polar solvent (water) in the system. The formulation can be expected to describe well also other solute species or interfaces with an apolar solvent in an apolar environment.Description
Keywords
Other note
Citation
Vierros, S & Sammalkorpi, M 2019, ' Hybrid Atomistic and Coarse-Grained Model for Surfactants in Apolar Solvents ', ACS Omega, vol. 4, no. 13 . https://doi.org/10.1021/acsomega.9b01959