Systematic Parameterization of Ion-Surfactant Interactions in Dissipative Particle Dynamics Using Setschenow Coefficients.
| Autor: | Lavagnini E; Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, U.K., Cook JL; Unilever R&D Port Sunlight, Quarry Road East, Bebington CH63 3JW, U.K., Warren PB; Unilever R&D Port Sunlight, Quarry Road East, Bebington CH63 3JW, U.K.; STFC Hartree Centre, Sci-Tech Daresbury, Warrington WA4 4AD, U.K., Hunter CA; Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, U.K. |
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| Jazyk: | angličtina |
| Zdroj: | The journal of physical chemistry. B [J Phys Chem B] 2022 Mar 24; Vol. 126 (11), pp. 2308-2315. Date of Electronic Publication: 2022 Mar 15. |
| DOI: | 10.1021/acs.jpcb.2c00101 |
| Abstrakt: | Dissipative particle dynamics (DPD) simulations of nonionic surfactants with an added salt show that the Setschenow relationship is reproduced; that is, the critical micelle concentration is log-linearly dependent on the added salt concentration. The simulated Setschenow coefficients depend on the DPD bead-bead repulsion amplitudes, and matching to the experimentally determined values provides a systematic method to parameterize the interactions between salt ion beads and surfactant beads. The optimized ion-specific interaction parameters appear to be transferrable and follow the same trends as the empirical Hofmeister series. |
| Databáze: | MEDLINE |
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