Investigating anionic surfactant phase diagrams using dissipative particle dynamics: development of a transferable model

Gray, Sarah J.; Walker, Martin; Hendrikse, Rachel; Wilson, Mark R.

Abstract

Dissipative particle dynamics (DPD) provides a powerful coarse-grained simulation technique for the study of a wide range of soft matter systems. Here, we investigate the transferability of DPD models to the prediction of anionic surfactant phase diagrams, taking advantage of fast parameter sweeps to optimise the choice of DPD parameters for these systems. Parameters are developed which provide a good representation of the phase diagrams of SDS (sodium dodecyl sulfate) and three different isomeric forms of LAS (linear alkylbenzene sulfonates) across an extensive concentration range. A high degree of transferability is seen, with parameters readily transferable to other systems, such as AES (alkyl ether sulfates). Excellent agreement is obtained with experimentally measured quantities, such as the lamellar layer spacing. Isosurfaces are produced from the surfactant head group, from which the second moment M of the isosurface normal distribution is calculated for different phase structures. Lyotropic liquid crystalline phases are characterised by a combination of the eigenvalues of M, radial distribution functions, and visual inspections.

• Journal Article Type: Article
• Acceptance Date: Mar 30, 2023
• Online Publication Date: Apr 11, 2023
• Publication Date: May 7, 2023
• Deposit Date: Apr 6, 2023
• Publicly Available Date: May 31, 2023
• Journal: Soft Matter
• Print ISSN: 1744-683X
• Electronic ISSN: 1744-6848
• Publisher: Royal Society of Chemistry
• Peer Reviewed: Peer Reviewed
• Volume: 19
• Issue: 17
• Pages: 3092-3103
• DOI: https://doi.org/10.1039/d2sm01641a
• Public URL: https://durham-repository.worktribe.com/output/1176746