3 citations · 4 across the 4 of their papers we have counts for
5 papers
Reparameterizing GFN1-xTB for Ionic Liquids
F. Stavarache, S. Calero, J. M. Vicent-Luna
Ionic liquids are materials whose properties can be tailored for a wide range of applications, but their chemical diversity and complex electronic structure make systematic screeni…
Understanding the Role of Open Metal Sites in MOFs for the Efficient Separation of Benzene/Cyclohexane Mixtures
C. González-Galán, R. M. Madero-Castro, A. Luna-Triguero +2
Separating C6 cyclic hydrocarbons, specifically benzene and cyclohexane, presents a significant industrial challenge due to their similar physicochemical properties. We conducted M…
Adapted Thermodynamical Model for the Prediction of Adsorption in Nanoporous Materials
F. Stavarache, A. Luna-Triguero, S. Calero +1
In this paper, we introduce a novel, adapted approach for computing gas adsorption properties in porous materials. We analyze the Dubinin-Polanyi's adsorption model and investigate…
Computing solubility and thermodynamics properties of H2O2 in water
Tijin H. G. Saji, José Manuel Vicent-Luna, Thijs J. H. Vlugt +2
Hydrogen peroxide plays a key role in many environmental and industrial chemical processes. We performed classical Molecular Dynamics and Continuous Fractional Component Monte Carl…
Alcohol-Based Adsorption Heat Pumps using Hydrophobic Metal-Organic Frameworks
R. M. Madero-Castro, A. Luna-Triguero, C. González-Galán +2
The building climate industry and its influence on energy consumption have consequences on the environment due to the emission of greenhouse gasses. Improving the efficiency of thi…