36 citations · 88 across the 6 of their papers we have counts for
7 papers
Extension of openCOSMO-RS Into a Full Open-Source Equation of State: Implementation, Parameterization, and Benchmarking
Jan Markgraf, D. G. Lisboa Girardi, Irina Smirnova +1
The COSMO-SAC-Phi model developed by Soares et al. extends the COSMO-SAC activity-coefficient framework into a full equation of state by explicitly accounting for pressure effects.…
Predicting solvation free energies for neutral molecules in any solvent with openCOSMO-RS
Simon Müller, Thomas Nevolianis, Miquel Garcia-Ratés +3
The accurate prediction of solvation free energies is critical for understanding various phenomena in the liquid phase, including reaction rates, equilibrium constants, activity co…
A comprehensive approach to incorporating intermolecular dispersion into the openCOSMO-RS model. Part 1: Halocarbons
Daria Grigorash, Simon Müller, Patrice Paricaud +3
The COSMO-RS (Conductor-like Screening Model for Real Solvents) is a predictive thermodynamic model that has found diverse applications in various domains like chemical engineering…
Thermodynamic modeling using Extended UNIQUAC and COSMO-RS-ES models: Case study of the cesium nitrate - water system over a large range of temperatures
Mouad Arrad, Kaj Thomsen, Simon Müller +1
A comparison of two thermodynamic models is presented using the water-cesium nitrate system as case study. Both models were able to model the thermodynamic properties such as the o…
Exploring pNIPAM Lyogels: Experimental Study on Swelling Equilibria in Various Organic Solvents and Mixtures, Supported by COSMO-RS Analysis
Kathrin Marina Eckert, Simon Müller, Gerrit A. Luinstra +1
Stimuli-responsive lyogels are considered to be smart materials due to their capability of undergoing significant macroscopic changes in response to external triggers. Due to their…
Impact of extended long-range electrostatics on the correlation of liquid-liquid equilibria in aqueous ionic liquid systems
Hugo Marques, Andrés González de Castilla, Simon Müller +1
Recently an improved long-range model for electrolyte solutions was developed that is applicable from infinite dilution to pure salt. This paper tests this claim for the first time…
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
Andrés González de Castilla, Simon Müller, Irina Smirnova
We present a novel, thermodynamically consistent modification of the Pitzer-Debye-Hückel term and its extension for concentration dependent density, molar mass and relative permitt…