Andrés González de Castilla, M.Sc.
Research
The aim of the present work is to extend the applicability of the predictive electrolyte model COSMO-RS-ES to systems containing large polyatomic ions, like ionic liquids and salt-based deep eutectic solvents. Experimental and theoretical work on the behavior, structure and modelling of these systems will be conducted.
Teaching
- Practical course TVT: Absorption (Summer Semester)
Publications
- S. Müller, A. González de Castilla, C. Taeschler, A. Klein, I. Smirnova
Calculation of thermodynamic equilibria with the predictive electrolyte model COSMO-RS-ES: Improvements for low permittivity systems
Fluid Phase Equilib. 2020, 506, 112368 - A. González de Castilla, J. Bittner, S. Müller, S. Jakobtorweihen, I. Smirnova
Thermodynamic and Transport Properties Modeling of Deep Eutectic Solvents: A Review on g E -Models, Equations of State, and Molecular Dynamics
J. Chem. Eng. Data 2019, , - S. Müller, A. González de Castilla, C. Taeschler, A. Klein, I. Smirnova
Evaluation and refinement of the novel predictive electrolyte model COSMO-RS-ES based on solid-liquid equilibria of salts and Gibbs free energies of transfer of ions
Fluid Phase Equilib. 2019, 483, 165-174
Posters and presentations
- S. Müller, A. Castilla, I. Smirnova
Refinement of the Predictive Electrolyte Model COSMO-RS-ES: General Improvements and Application to the Calculation of pKa Values
Thermodynamik–Kolloquium, Duisburg, Germany, 2019