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
- Exercise Thermodynamics III (summer term)
Publications
- A. González de Castilla, S. Müller, I. Smirnova
On the analogy between the restricted primitive model and capacitor circuits: Semi-empirical alternatives for over- and underscreening in the calculation of mean ionic activity coefficients
J. Mol. Liq., 2021, 326, 115204 - M. Abdallah, S. Müller, A. González de Castilla, P. Gurikov, A. Matias, M. Bronze, N. Fernández
Physicochemical Characterization and Simulation of the Solid–Liquid Equilibrium Phase Diagram of Terpene-Based Eutectic Solvent Systems
Molecules, 2021, 26, 1801 - A. González de Castilla, J. Bittner, S. Müller, S. Jakobtorweihen, I. Smirnova
Thermodynamic and Transport Properties Modeling of Deep Eutectic Solvents: A Review on gE-Models, Equations of State, and Molecular Dynamics
J. Chem. Eng. Data, 2020, 65, 943-967 - 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 - 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