Public defence in Chemistry, M.Sc. (Tech.) Maisa Vuorte

Title of the thesis: Computational modelling of adsorption and aggregation in bio oils at multiple length scales

Doctoral student: M.Sc. (Tech.) Maisa Vuorte
Opponent: Professor Mark Wilson, Durham University, UK
Custos: Professor Maria Sammalkorpi, Aalto University School of Chemical Engineering, Department of Chemistry and Materials Science

Modelling self-assembly and adsorption in bio-oils 

Surfactants, such as lipids, spontaneously self-assemble in bio oils to form diverse structures. These self-assembled structures, together with interaction of the surfactant at oil – solid interfaces, affect both the rheological properties and chemical reactivity of the oil, which are crucial for down-stream processing of the oil.
In this doctoral thesis, the self-assembly and adsorption of lipids and other typical bio oil minority components is modelled at multiple length and time scales. Atomistic molecular dynamics simulations, mesoscale dissipative particle dynamics simulations, and equilibrium state thermodynamic modelling are used in tandem to investigate the effects of nanometer scale phenomena, such as hydrogen bonding, electrostatics, and hydration, as well as, to simulate large scale aggregate structures and competitive adsorption phenomena. Importantly, the results and presented models give new perspective for interpreting experimental isotherm data, and allow tuning of surface structures based on lipid head group structure, oil water content, and surface hydrophilicity. 
The results  provide additional insight into self-assembly and adsorption in both bio oils and apolar solvents in general. The sensitivity and tunability of the examined bio oil systems in terms of molecular chemistry of both the oil and adsorbent surface, and presence of additives, as well as, the diversity of adsorption mechanisms and adsorbed surface structures are of particular note for designing chemical engineering processes.   
 

Thesis available for public display 10 days prior to the defence
Contact information:
M.Sc. (Tech.) Maisa Vuorte
[email protected] 

Doctoral theses in the School of Chemical Engineering
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