Prediction of cationic surfactant phase diagrams via molecularly informed field theory.
| Title: | Prediction of cationic surfactant phase diagrams via molecularly informed field theory. |
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| Authors: | Zhao DJ; Department of Chemical Engineering, University of California, Santa Barbara, Santa Barbara, 93106, California, United States. Electronic address: djzhao@ucsb.edu.; Perez-Marrufo A; Department of Chemical Engineering, University of California, Santa Barbara, Santa Barbara, 93106, California, United States. Electronic address: andreaperez@ucsb.edu.; Arturo SG; The Dow Chemical Company, Collegeville, 19426, PA, United States. Electronic address: sgarturo@dow.com.; Liu Y; The Dow Chemical Company, Auburn, 48611, MI, United States. Electronic address: yihan.liu@dow.com.; Helgeson ME; Department of Chemical Engineering, University of California, Santa Barbara, Santa Barbara, 93106, California, United States. Electronic address: Helgeson@ucsb.edu.; Shell MS; Department of Chemical Engineering, University of California, Santa Barbara, Santa Barbara, 93106, California, United States. Electronic address: shell@ucsb.edu.; Fredrickson GH; Department of Chemical Engineering, University of California, Santa Barbara, Santa Barbara, 93106, California, United States; Materials Research Laboratory, University of California, Santa Barbara, Santa Barbara, 93106, California, United States; Department of Materials Engineering, University of California, Santa Barbara, Santa Barbara, 93106, California, United States. Electronic address: ghf@ucsb.edu. |
| Source: | Journal of colloid and interface science [J Colloid Interface Sci] 2026 May 01; Vol. 720, pp. 140633. Date of Electronic Publication: 2026 May 01. |
| Publication Model: | Ahead of Print |
| Publication Type: | Journal Article |
| Language: | English |
| Journal Info: | Publisher: Academic Press Country of Publication: United States NLM ID: 0043125 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1095-7103 (Electronic) Linking ISSN: 00219797 NLM ISO Abbreviation: J Colloid Interface Sci Subsets: MEDLINE |
| Imprint Name(s): | Publication: Orlando, FL : Academic Press; Original Publication: New York. |
| Abstract: | Surfactant self-assembly in soft matter formulations spans a complex, multivariate design space, motivating the development of efficient and predictive computational modeling approaches to aid formulation design. However, conventional molecular simulation techniques, including all-atom molecular dynamics and coarse-grained methods, are limited by either accessible time and length scales or predictive accuracy in studying surfactant self-assembly. To address these challenges, we employ a multiscale methodology that uses small-scale all-atom simulations to parameterize statistical field-theoretic models via bottom-up coarse-graining, eliminating the need for experimental input. The resulting molecularly informed field theory is then sampled using self-consistent field theory calculations to efficiently predict self-assembly and phase behavior. We demonstrate this approach by constructing binary phase diagrams for cationic alkyl quaternary ammonium surfactants (C16TAB, C16TAC, and C10TAB) in water across a range of temperatures, compositions, and salt concentrations. The model successfully captures all experimentally observed surfactant mesophases and reproduces the majority of phase transition orderings de novo. In addition, we show this approach provides a unified framework for predicting equilibrium properties such as mesostructure domain sizes, micelle aggregation numbers, and critical micelle concentrations with qualitative agreement to experimentally observed trends. This multiscale methodology has the potential to be integrated into high-throughput screening workflows for efficient prediction of phase diagrams in novel surfactant formulations.; (Copyright © 2026. Published by Elsevier Inc.) |
| Competing Interests: | Declaration of competing interest The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper. |
| Contributed Indexing: | Keywords: Coarse-graining; Field theory; Molecular dynamics; Multiscale; Phase diagram; Self-assembly; Surfactant |
| Entry Date(s): | Date Created: 20260510 Latest Revision: 20260510 |
| Update Code: | 20260511 |
| DOI: | 10.1016/j.jcis.2026.140633 |
| PMID: | 42107287 |
| Database: | MEDLINE |
Journal Article