Ionic surfactants critical micelle concentration modelling in water/organic solvent mixtures using random forest and support vector machine algorithms DOI
Anton Soria-López, Maria Garcia‐Marti, J. C. Mejuto

et al.

Tenside Surfactants Detergents, Journal Year: 2024, Volume and Issue: unknown

Published: Dec. 10, 2024

Abstract The physicochemical property of surfactants that is widely used to study their behavior the critical micellar concentration (CMC). value this specific each surfactant as it depends on a number external factors and chemical composition surfactant. This research focused using two new machine learning approaches, Random Forest (RF) Support Vector Machine (SVM), predict logarithmic CMC 10 ionic surfactants. same database from previous (a total 258 experimental cases) was with input variables – those defining mixture organic solvent-water: T, molecular weight, molar fraction log P; surfactant: atoms element develop predictive models. best RF SVM models were then compared ANN model developed in study. According results, normalized presented lowest RMSE values validation phase. Finally, approaches proposed are suitable tools, together ANN, for prediction possible alternative methods replace expensive laboratory measurements.

Language: Английский

Thermodynamics of Micelle Formation of Selected Homologous 7-Alkyl Derivatives of Na-Cholate in Aqueous Solution: Steroid Skeleton and the Alkyl Chain Conformation DOI Open Access
Dileep Kumar, Mihalj Poša

International Journal of Molecular Sciences, Journal Year: 2024, Volume and Issue: 25(23), P. 13055 - 13055

Published: Dec. 4, 2024

Bile acid salts are steroid biosurfactants that build relatively small micelles compared to surfactants with an alkyl chain due the rigid conformation of skeleton. In order increase capacity micellar solubilization hydrophobic molecular guest, certain C7 derivatives were synthesized. Namely, introducing group in position skeleton results a more effective micelle's domain (core) than introduction C3 position. comparison, fewer synthetic steps required if groups introduced into C12 cholic Grignard reaction. Here, thermodynamic parameters micellization (demicellization) (number C atoms group: 2, 3, 4, and 8) anion aqueous solution without additives examined (which have not yet been determined) temperature interval

Language: Английский

Citations

3
Ionic surfactants critical micelle concentration modelling in water/organic solvent mixtures using random forest and support vector machine algorithms DOI
Anton Soria-López, Maria Garcia‐Marti, J. C. Mejuto

et al.

Tenside Surfactants Detergents, Journal Year: 2024, Volume and Issue: unknown

Published: Dec. 10, 2024

Abstract The physicochemical property of surfactants that is widely used to study their behavior the critical micellar concentration (CMC). value this specific each surfactant as it depends on a number external factors and chemical composition surfactant. This research focused using two new machine learning approaches, Random Forest (RF) Support Vector Machine (SVM), predict logarithmic CMC 10 ionic surfactants. same database from previous (a total 258 experimental cases) was with input variables – those defining mixture organic solvent-water: T, molecular weight, molar fraction log P; surfactant: atoms element develop predictive models. best RF SVM models were then compared ANN model developed in study. According results, normalized presented lowest RMSE values validation phase. Finally, approaches proposed are suitable tools, together ANN, for prediction possible alternative methods replace expensive laboratory measurements.

Language: Английский

Citations

0