ABSTRACT
We present TopIso3D Viewer, a software with a user-friendly graphical interface, that generates three-dimensional maps to analyze descriptors based on the Quantum Theory of Atoms in Molecules (QTAIM), applied in periodic and nonperiodic systems. The software also automates the launching of topological analysis calculations through the Topond package and generates a report that facilitates the identification of the values of the calculated descriptors, in the Bond Critical Points (BCP) and Critical Points of the Laplacian of the electron density (LCP), facilitating the classification of chemical interactions. The map projects created can be stored in the form of HTML files, for later consultation through any type of browser. For validation of the software, several systems with 0-3D dimensions were studied. In addition, the topology of urea molecular crystal and its isolated molecule were revisited.
Subject(s)
Quantum Theory , Software , Models, MolecularABSTRACT
Aviation industry has the challenge of halving CO2 emissions by 2050, as compared to 2005. An alternative are drop-in biofuels, which are sustainable and fully compatible with aircraft engines and also can be mixed with fossil jet fuel. Among the feedstock for biojet fuel production, licuri (Syagrus coronata) can be highlighted as most of its fatty acids are in the jet fuel range. Thereby, this work investigated the composition and physicochemical characterization of licuri oil and licuri biodiesel, both with satisfactory results according to international standards, with the purpose of obtaining hydrocarbons in the range of jet fuel from these feedstock, by catalytic deoxygenation. The semi-batch reaction, using a 5% Pd/C catalyst at 300 °C and 207 psi, produced n-alkanes with a conversion of up to 39.2%. The n-alkane selectivity was 80.7%, in addition to CO2 selectivity of 83.4% for biodiesel, indicating the preference for the decarboxylation pathway and also confirming licuri as a potential raw material for biojet fuel.
