Equilibrium state model for surfactants in oils: Colloidal assembly and adsorption

dc.contributorAalto Universityen
dc.contributor.authorVuorte, Maisaen_US
dc.contributor.authorKuitunen, Susannaen_US
dc.contributor.authorVan Tassel, Paul R.en_US
dc.contributor.authorSammalkorpi, Mariaen_US
dc.contributor.departmentDepartment of Chemistry and Materials Scienceen
dc.contributor.departmentDepartment of Bioproducts and Biosystemsen
dc.contributor.groupauthorSoft Materials Modellingen
dc.contributor.groupauthorCenter of Excellence in Life-Inspired Hybrid Materials, LIBERen
dc.contributor.organizationYale Universityen_US
dc.contributor.organizationNeste Jacobs Oyen_US
dc.descriptionFunding Information: This work was partly financed by the Fortum and Neste Foundation project 20210130 and Academy of Finland through its Centres of Excellence Programme (2022–2029, LIBER) under project No. 346111. Computational resources by CSC IT Centre for Science, Finland, RAMI – RawMatTERS Finland Infrastructure, and Aalto Science-IT project are also gratefully acknowledged. M.S. is grateful for the support by the FinnCERES Materials Bioeconomy Ecosystem and use of the Bioeconomy Infrastructure at Aalto. We thank Dr. Markku Laatikainen and Prof. Tuomo Sainio for the raw data corresponding to Ref. [14] which enabled explicit comparison of the model to the experimental adsorption isotherms.
dc.description.abstractAn equilibrium state model addressing the aggregation and adsorption of colloidal assemblies in apolar solvents (oils) via monomer exchange is presented. The model is based on the previously reported step-wise aggregation response of fatty acids and monoglycerides in bio-oils, and captures surface crowding via scaled particle theory (SPT). The sensitivity of key observables - mean aggregation number, adsorbed surfactant amount, and free monomer concentration - to model parameters is demonstrated. Fits to molecular modelling based aggregation and adsorption data of oleic acid and monoolein reveal that the model accurately reproduces chemically specific aggregate exponential distributions in both bulk and surface phases, even outside of its parameterization conditions. A biased state model, where the initial bulk aggregation step (dimer formation) differs from other steps results in a notable improvement in accuracy. Fits to various phospholipid adsorption isotherms demonstrate the applicability of the model to isotherm type experimental data. The fits reveal either monolayer or aggregate like adsorption structures, depending on surfactant head group charge. The presented model provides an easily accessible, computationally feasible means to estimate colloidal assembly and adsorption in oil environments, and enables assessment of surfactant aggregation propensity and adsorption energetics.en
dc.description.versionPeer revieweden
dc.identifier.citationVuorte, M, Kuitunen, S, Van Tassel, P R & Sammalkorpi, M 2023, ' Equilibrium state model for surfactants in oils: Colloidal assembly and adsorption ', Journal of Colloid and Interface Science, vol. 630, pp. 783-794 . https://doi.org/10.1016/j.jcis.2022.09.153en
dc.identifier.otherPURE UUID: acb9948d-c579-43cb-bd4a-271a7c58ee3den_US
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dc.publisherElsevier Inc.
dc.relation.ispartofseriesJournal of Colloid and Interface Scienceen
dc.relation.ispartofseriesVolume 630en
dc.subject.keywordColloids in oilen_US
dc.subject.keywordReverse micellesen_US
dc.subject.keywordScaled particle theoryen_US
dc.titleEquilibrium state model for surfactants in oils: Colloidal assembly and adsorptionen
dc.typeA1 Alkuperäisartikkeli tieteellisessä aikakauslehdessäfi