Understanding aggregation phenomena and water activity in multicomponent aqueous surfactant systems by molecular dynamics simulations and NMR relaxation modelling
Thesis event information
Date and time of the thesis defence
Place of the thesis defence
Lecture Hall L4, Linnanmaa Campus
Topic of the dissertation
Understanding aggregation phenomena and water activity in multicomponent aqueous surfactant systems by molecular dynamics simulations and NMR relaxation modelling
Doctoral candidate
Master of Science Pau Mayorga Delgado
Faculty and unit
University of Oulu Graduate School, Faculty of Science, NMR Research Unit
Subject of study
Physics
Opponent
Professor Gerd Buntkowsky, Technical University of Darmstadt, Germany
Custos
Docent Perttu Lantto, University of Oulu
From soap molecules to water activity: understanding complex aqueous mixtures
Surfactants are molecules found in everyday products such as soaps, detergents, cosmetics and food formulations. When dissolved in water, they can spontaneously form larger structures known as aggregates or micelles. These structures affect many important properties of solutions, including how molecules move and interact with one another.
This thesis combines nuclear magnetic resonance (NMR) experiments with molecular dynamics simulations to investigate how surfactant molecules organize and move in aqueous solutions. The work demonstrates how different types of aggregates form, how counterions interact with them and how these processes influence experimentally measurable properties.
In addition, a computational method was developed to calculate water activity directly from molecular simulations. Water activity is an important thermodynamic quantity relevant to fields such as atmospheric science, food science and chemical engineering.
The results improve our understanding of complex surfactant systems and provide new tools for connecting molecular-level simulations with experimentally observable properties.
This thesis combines nuclear magnetic resonance (NMR) experiments with molecular dynamics simulations to investigate how surfactant molecules organize and move in aqueous solutions. The work demonstrates how different types of aggregates form, how counterions interact with them and how these processes influence experimentally measurable properties.
In addition, a computational method was developed to calculate water activity directly from molecular simulations. Water activity is an important thermodynamic quantity relevant to fields such as atmospheric science, food science and chemical engineering.
The results improve our understanding of complex surfactant systems and provide new tools for connecting molecular-level simulations with experimentally observable properties.
Created 30.10.2026 | Updated 30.10.2026