UNIVERSIDAD TECNICA FEDERICO SANTA MARIA

Chile

2010 - 2014

UNIVERSITY OF NOTRE DAME

Estados Unidos

2014 - 2014

Universidad Técnica Federico Santa María

Chile

2010 - 2014

CONSEJO NACIONAL DE CIENCIA Y TECNOLOGIA

Chile, 2014

Thesis: Relationship between chemical structure of solutes and their solubilities in supercritical CO2 using molecular simulation

PONTIFICIA UNIVERSIDAD CATOLICA DE CHILE

Chile, 2013

The binary system of menadione in explicit supercritical carbon dioxide (SC-CO2) was studied using molecular dynamics (MD) simulations, with the objective to understand the nature of interactions between menadione and SC-CO2 at different temperatures and pressures in order to complement experimental solubility measurements. A force field was developed for menadione and tested by comparing computed and experimental monoclinic crystal structures at 283 K and 0.01 MPa. Lattice parameters obtained from anisotropic isothermal-isobaric MD simulations agreed reasonably well with experimental values, with an average absolute relative deviation (AARD%) less than 7%. A previously validated force field for SC-CO2 was used, and simple mixing rules were used to describe cross interactions. Canonical ensemble MD simulations were used to estimate the association number for CO2 about menadione and the enthalpy required to form a SC-CO2 solvate complex with menadione as a function of temperature and CO2 density. Spatial distribution functions were computed to better understand the nature of the molecular-level interactions between menadione and SC-CO2 as well as between associating menadione molecules.