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
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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)
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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)
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2022
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An open source COSMO-RS implementation and parameterization supporting the efficient implementation of multiple segment descriptors
Fluid Phase Equilibria 560: 113472 (2022-09)
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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
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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
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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)
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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)
Open Access | Publisher DOI
2019
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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
Presentations
- Applying open COSMO-RS to Electrolyte Systems from Infinite Dilution to the Ionic Liquid State
S. Müller; A. González de Castilla; I. Smirnova, European Symposium on Applied Thermodynamics 2024, Edinburgh, Scottland (2024) - Applying openCOSMO-RS to Electrolyte Systems from Infinite Dilution to the Ionic Liquid State
S. Müller; A. González de Castilla; I. Smirnova, AIChE, Orlando, USA (2023) - A Gibbs-Duhem consistent extension of the Pitzer-Debye-Hückel term for dielectric decrement and underscreening
A. González de Castilla; S. Müller; I. Smirnova, Thermodynamik-Kolloquium 2021, Online, Hamburg (2021) - An open source COSMO-RS implementation beyond the sigma profile: including multiple descriptors efficiently
S. Müller; T. Gerlach; A. González de Castilla; I. Smirnova, Thermodynamik-Kolloquium 2021, Online, Hamburg (2021) - A modified closest approach parameter for the PDH term to address underscreening in low dielectric constants
A. González de Castilla; S. Müller; I. Smirnova, European Symposium on Applied Thermodynamics 2021, Online, Hamburg (2021)