(1895 - 1968)
Arqueólogo y antropólogo. Fue un acucioso investigador en disciplinas científicas tales como la Botánica, la Geología y la Mineralogía, aunque se destacó especialmente en la Arqueología Indo-antillana y en la Antropología Física.
Natural and Exact Sciences
2003 | “Study by Minimization of Energy and Molecular Dynamics techniques of AIPO4 - 5, VAPO-5 and FAPO-5 synthetic microporous materials".
Other entities: Universita di Sassari, Italy (2)
Main author: Jorge Gulín González, del (1).
Coauthors: From (1) Carlos de las Pozas del Rio, from (2) Giuseseppe B. Suffritti.

Aluminum phosphates are synthetic microporous materials. They are used as catalysts for ammonium-oxidation reactions of alkanes, epoxidation of alkenes and alcohols, oxidation of aromatic components and others of fine chemistry. The structure, symmetry and other properties of AIPO4-5 aluminum phosphate, as well as those of new materials that result from the partial substitution of AI and P by metals such as V and Fe, are known in an incomplete way and have crucial importance for their applications.

The authors present a study of these materials using computational simulation techniques of molecular dynamics (DMK), minimization of energy and minimization of Gibbs free energy. The DMK pattern proposed is the first one that describes the vibrations of AIPO4-5 net, which allowed studying ethane’s diffusion, and demonstrating that it follows a normal regime in a perfect crystal. The calculations by minimization of energy demonstrated that Fe3+ and V5+ incorporate respectively in the tetrahedral places of AI and P, and allowed studying the distribution of those metals in the aluminum phosphate' structure, as well as the interaction among defect centers. These results confirm that these metal aluminum phosphates are very useful as redox catalysts and/or acids in specific reactions.

Lastly, it is presented a study by minimization of Gibbs free energy for temperatures from 0 to 900 K. These results allow proposing Pcc2 orthorhombic space group as the best candidate for the symmetry description of crystalline structure of AIPO4-5

The results have received several national recognitions; they were used as base to a doctoral dissertation and have been published in seven articles of specialized international magazines, two in national magazines and in the memory of an international event.