Physical Chemistry

During my Bachelor and Master degrees I did research in Physical Chemistry, I was particularly interested in molecular mechanics and pattern formation in reactive chemical systems.

Liesegang pattern formation in HCl + NH$_3$ reaction

Liesegang rings in gels have been a reference point for the study of pattern formation in chemical physics. Here we present a variant of the Liesegang experiment in gas phase, where ammonia and hydrochloric acid react within a glass tube producing a precipitate, which deposits along the tube wall producing a spatial pattern. We describe in detail the experimental setup, the method of data acquisition, the image processing, and the procedure used to obtain an intensity profile, which is representative of the amount of precipitate deposited at the tube walls. We developed a discrete model based on stochastic rotation dynamics that replicates some of the patterns of the experiment, we found that the mechanism behind this pattern formation can be described by two main components such as nucleation and aggregation.

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Ab-initio molecular potential for Hidroxylamine

We present a detailed study including ab initio calculations and classic Monte-Carlo simulations of hydroxylamine in the gas and liquid phases. We developed a classical interaction potential for hydroxylamine, which includes polarizability, many-body effects, and intramolecular relaxation. The results of the simulation were compared to the available experimental data in order to validate the model. We conclude that liquid hydroxylamine has a multitude of hydrogen bonds leading to a large density where the existence of cis conformers and clusters of these conformers is possible.

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