María Estefanía Farías Hermosilla

• Degree in Environmental Chemistry and Technology
• National University of La Plata

To better understand the molecular structures of glyphosate in different solvents, we have studied several possible conformations, and their relative abundances, of glyphosate and its deprotonated forms, in acetone, acetonitrile, DMSO, water, ethanol, carbon tetrachloride, dichloromethane and gas phase. We have also studied NMR and IR spectra of th...

We had performed GCMC simulations to study the adsorption isotherms, the isosteric heats of argon, methane, nitrogen, carbon dioxide, methanol and water adsorption on molecular models of activated carbons at their boiling points in order to understand the contributions of the different functional groups of the adsorbent sites in the adsorption proc...

In this work we report results of Monte Carlo simulations of n-butane and n-octane adsorbed onto graphite and a molecular model of activated carbon, with the aim to provide simplified models that will allow the study of these kind of systems with lower computational and time costs. A combination of Coarse Grain models (CG) and Monte Carlo simulatio...

Preferential oxidation of certain pollutants has been a major challenge in photocatalysis, since normal source water contains low concentrations of highly toxic substances along with high concentrations of natural organic matter. Pure TiO2 and doped with cerium (0.1 nominal at.%) by the sol-gel method under different conditions were synthesized. In...