Design of surfactant molecules under performance constraints
File(s)
Author(s)
Type
Journal Article
Abstract
The industrial applications of surfactant solutions are both numerous and extremely diverse, demonstrating the importance of these systems in everyday life and driving the need for a systematic approach to designing sustainable surfactant molecules adapted to the specific requirements of each application. Given the very large space of possible molecules, the identification of candidate surfactants that achieve a balance between the optimal physicochemical properties of the product and minimal environmental and health impacts is extremely challenging. In this work, a formulation and solution framework based on Computer-Aided Molecular Design is proposed for surfactant design. A novel multistage methodology is developed based on the initial generation of promising candidates for the two constituents of a surfactant, the hydrophilic head and the hydrophobic tail, followed by the multiobjective optimization of surfactant molecules. This decomposition results in an effective solution strategy. In addition to constraints that ensure the generation of feasible molecules, specific structural constraints can be incorporated in the formulation, accelerating the discovery and optimization process. Data-driven predictive models for the most relevant surfactant properties, such as critical micelle concentration, Krafft point, surface tension, toxicity, and biodegradability, are developed and implemented in the optimization formulation. Two case studies are tackled, successfully generating novel surfactant molecules. The proposed framework could be extended to more complex structures, such as two-headed or Gemini surfactants.
Date Issued
2025-09-01
Date Acceptance
2025-08-13
Citation
ACS Sustainable Chemistry and Engineering, 2025, 13 (34), pp.13808-13824
ISSN
2168-0485
Publisher
American Chemical Society
Start Page
13808
End Page
13824
Journal / Book Title
ACS Sustainable Chemistry and Engineering
Volume
13
Issue
34
Copyright Statement
© 2025 The Authors. Published by American Chemical Society. This publication is licensed under CC-BY 4.0 .
License URL
Identifier
https://www.ncbi.nlm.nih.gov/pubmed/40909912
Subjects
ACUTE TOXICITY
ALGORITHM
Chemistry
Chemistry, Multidisciplinary
computer-aided molecular design
CRITICAL MICELLE CONCENTRATION
CRUDE-OIL
Engineering
Engineering, Chemical
FRAMEWORK
Green & Sustainable Science & Technology
molecular graphs
multiobjective optimization
OPTIMIZATION
Physical Sciences
property prediction models
Science & Technology
Science & Technology - Other Topics
SOLVENTS
sustainability
Technology
TENSION
Publication Status
Published
Coverage Spatial
United States
Date Publish Online
2025-08-20