Contact: E-mail
Project title: Physical property and thermodynamic modeling of charged organic molecules
Host organization: DTU
Supervisor: Assoc. Prof. Jens Abildskov
Duration: 36 months
Objectives: Extending application range and accuracy of thermodynamic and physical properties model library to charged organic molecules (e.g phospholipids, peptides, …) through (i) collection and consolidating thermodynamic database, (ii) improve accuracy of predictions through advanced parameter estimation schemes with uncertainty analysis, (iii) model selection tool tailored for the needs in life science applications.
Expected results: Library of consolidated thermodynamic and property data for the systems of interest. Library of validated models for charged organic molecules physical properties, including analysis of the prediction error. A tool to guide thermodynamic model selection for life sciences. These are achieved by: (i) identifying minimum data set needed to estimate missing parameters, (ii) screen among candidates and select the best model, (iii) improve database of measurements with systems relevant for life sciences, (iv) provide prediction accuracy and update library of models. The models are validated for applications to binary/ tertiary mixtures of biomolecules, solvents and polymers used in formulated products thereby enabling virtual product simulation and prototyping.
Planned secondments:
- UNILEVER, M9, 2 months, thermodynamic data collection on charged molecules
- JANSSEN, M20, 1 month, model application and validation