Article ; Online: Structure-based modeling of critical micelle concentration (CMC) of anionic surfactants in brine using intelligent methods.
2023 Volume 13, Issue 1, Page(s) 13361
Abstract: Critical micelle concentration (CMC) is one of the main physico-chemical properties of surface-active agents, also known as surfactants, with diverse theoretical and industrial applications. It is influenced by basic parameters such as temperature, pH, ... ...
| Abstract | Critical micelle concentration (CMC) is one of the main physico-chemical properties of surface-active agents, also known as surfactants, with diverse theoretical and industrial applications. It is influenced by basic parameters such as temperature, pH, salinity, and the chemical structure of surfactants. Most studies have only estimated CMC at fixed conditions based on the surfactant's chemical parameters. In the present study, we aimed to develop a set of novel and applicable models for estimating CMC of well-known anionic surfactants by considering both the molecular properties of surfactants and basic affecting factors such as salinity, pH, and temperature as modeling parameters. We employed the quantitative-structural property relationship technique to employ the molecular parameters of surfactant ions. We collected 488 CMC values from literature for 111 sodium-based anionic surfactants, including sulfate types, sulfonate, benzene sulfonate, sulfosuccinate, and polyoxyethylene sulfate. We computed 1410 optimized molecular descriptors for each surfactant using Dragon software to be utilized in the modelling processes. The enhanced replacement method was used for selecting the most effective descriptors for the CMC. A multivariate linear model and two non-linear models are the outputs of the present study. The non-linear models were produced using two robust machine learning approaches, stochastic gradient boosting (SGB) trees and genetic programming (GP). Statistical assessment showed highly applicable and acceptable accuracy of the newly developed models (R |
|---|---|
| Language | English |
| Publishing date | 2023-08-17 |
| Publishing country | England |
| Document type | Journal Article |
| ZDB-ID | 2615211-3 |
| ISSN | 2045-2322 ; 2045-2322 |
| ISSN (online) | 2045-2322 |
| ISSN | 2045-2322 |
| DOI | 10.1038/s41598-023-40466-1 |
| Database | MEDical Literature Analysis and Retrieval System OnLINE |
More links
Kategorien
Order via subito
This service is chargeable due to the Delivery terms set by subito. Orders including an article and supplementary material will be classified as separate orders. In these cases, fees will be demanded for each order.