Predicting the Temperature Dependence of Surfactant CMCs Using Graph Neural Networks

Journal of Chemical Theory and Computation, vol. 20, pp. 5695–5707

Abstract

The critical micelle concentration (CMC) of surfactant molecules is an essential property for surfactant applications in the industry. Recently, classical quantitative structure–property relationship (QSPR) and graph neural networks (GNNs), a deep learning technique, have been successfully applied to predict the CMC of surfactants at room temperature. However, these models have not yet considered the temperature dependence of the CMC, which is highly relevant to practical applications. We herein develop a GNN model for the temperature-dependent CMC prediction of surfactants. We collected about 1400 data points from public sources for all surfactant classes, i.e., ionic, nonionic, and zwitterionic, at multiple temperatures. We test the predictive quality of the model for the following scenarios: (i) when CMC data for surfactants are present in the training of the model in at least one different temperature and (ii) CMC data for surfactants are not present in the training, i.e., generalizing to unseen surfactants. In both test scenarios, our model exhibits a high predictive performance of R 2 ≥ 0.95 on test data. We also find that the model performance varies with the surfactant class. Finally, we evaluate the model for sugar-based surfactants with complex molecular structures, as these represent a more sustainable alternative to synthetic surfactants and are therefore of great interest for future applications in the personal and home care industries.

Authors 5

1. Christoforos Brozos Aachen Process Systems Engineering (AVT.SVT)

   RWTH Aachen University · BASF (Germany)

   Affiliation as printed

   BASF Personal Care and Nutrition GmbH, Henkelstrasse 67, 40589 Duesseldorf, Germany

   Process Systems Engineering (AVT.SVT), RWTH Aachen University, 52074 Aachen, Germany

2. Jan G. Rittig Aachen Process Systems Engineering (AVT.SVT)

   RWTH Aachen University

   Affiliation as printed

   Process Systems Engineering (AVT.SVT), RWTH Aachen University, 52074 Aachen, Germany

3. Elie Akanny

   BASF (Germany)

   Affiliation as printed

   BASF Personal Care and Nutrition GmbH, Henkelstrasse 67, 40589 Duesseldorf, Germany

4. Christina Kohlmann

   BASF (Germany)

   Affiliation as printed

   BASF Personal Care and Nutrition GmbH, Henkelstrasse 67, 40589 Duesseldorf, Germany

5. Alexander Mitsos corresponding Aachen Process Systems Engineering (AVT.SVT)

   RWTH Aachen University · Forschungszentrum Jülich · Jülich Aachen Research Alliance

   Affiliation as printed

   Institute of Energy and Climate Research IEK-10─Energy Systems Engineering, Forschungszentrum Jülich GmbH, 52425 Jülich, Germany

   JARA Center for Simulation and Data Science (CSD), 52056 Aachen, Germany

   Process Systems Engineering (AVT.SVT), RWTH Aachen University, 52074 Aachen, Germany