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
- Practical Course TVT: Cloud Point Extraction
Articles
2023
-
Impact of extended long-range electrostatics on the correlation of liquid-liquid equilibria in aqueous ionic liquid systems
Fluid Phase Equilibria 569: 113765 (2023-06)
Publisher DOI -
Dualistic Role of Alcohol in Micelle Formation and Structure from iSAFT Based Density Functional Theory and COSMOplex
Industrial and Engineering Chemistry Research 62 (4): 1968-1983 (2023-02-01)
Publisher DOI
2022
-
An open source COSMO-RS implementation and parameterization supporting the efficient implementation of multiple segment descriptors
Fluid Phase Equilibria 560 : 113472 (2022-09)
Publisher DOI -
On the analogy between the restricted primitive model and capacitor circuits. Part II: A generalized Gibbs-Duhem consistent extension of the Pitzer-Debye-Hückel term with corrections for low and variable relative permittivity
Journal of Molecular Liquids 360 : 119398 (2022-08-15)
Publisher DOI
2021
-
Physicochemical characterization and simulation of the solid-liquid equilibrium phase diagram of terpene-based eutectic solvent systems
Molecules 26 (6): 1801 (2021)
Open Access | Publisher DOI -
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
Journal of Molecular Liquids (326): 115204 (2021-03-15)
Publisher DOI
2020
-
Calculation of thermodynamic equilibria with the predictive electrolyte model COSMO-RS-ES: Improvements for low permittivity systems
Fluid Phase Equilibria (506): 112368 (2020-02-15)
Publisher DOI -
Thermodynamic and transport properties modeling of deep eutectic solvents: a review on gE-models, equations of state, and molecular dynamics
Journal of Chemical and Engineering Data 3 (65): 943-967 (2020)
Publisher DOI
2019
-
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 Equilibria (483): 165-174 (2019-03-15)
Publisher DOI