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Molecular modeling of solute partitioning in micellar systems
Citation Link: https://doi.org/10.15480/882.2847
Publikationstyp
Doctoral Thesis
Date Issued
2020
Sprache
English
Author(s)
Advisor
Referee
Keil, Frerich
Title Granting Institution
Technische Universität Hamburg
Place of Title Granting Institution
Hamburg
Examination Date
2020-01-17
Institut
TORE-DOI
TORE-URI
Citation
Technische Universität Hamburg (2020)
Molecular dynamics (MD) simulations and the COSMOmic model are combined to investigate the solute partitioning in various micellar systems at an atomistic level. Thereby predicted partition coefficients are validated based on comparison with experimental data. Insights on the position dependent solute partitioning are provided from free energy profiles, which cannot be obtained experimentally. Furthermore, an approach to improve the prediction quality of COSMOmic for ionizable molecules in mixed micelles is proposed.
DDC Class
540: Chemie
620: Ingenieurwissenschaften
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