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Low-Temperature FTIR Spectroscopic and Theoretical Study on an Energetic Nitroi...
Simões, P. N.; Reva, I.; Pedroso, L. M.; Fausto, R.; Portugal, A. A.This paper presents an overview of recent progress in spectroscopic studies of the energetic nitroimine 4,6-bis(nitroimino)-1,3,5-triazinan-2-one (DNAM), based on experimental and theoretical data. The following topics are considered: variable temperature FTIR spectroscopy (4000−400 cm-1) applied to the study of natural and isotopically substituted (deuterated) samples aiming to obtain a successful vibrational...
Crystal and Molecular Structure of 4,6-Bis(nitroimino)-1,3,5-triazinan-2-one: ...
Simões, P. N.; Pedroso, L. M.; Beja, A. M. Matos; Silva, M. Ramos; MacLean, Elizabeth; Portugal, A. A.This paper provides an overview of recent progress on structural data on the title compound. Theoretical work based on quantum mechanical calculations was performed to gain some understanding on the heterocyclic tautomerism potentially exhibited by the compound. The computational studies encompassed a wide range of tautomers/conformers, allowing the determination of the most probable molecular structure. In the...
Thermal decomposition of solid mixtures of 2-oxy-4,6-dinitramine-s-triazine (DN...
Simões, P. N.; Pedroso, L. M.; Portugal, A. A.; Campos, J. L.The thermal decomposition of solid mixtures of 2-oxy-4,6-dinitramine-s-triazine (DNAM) and phase stabilized ammonium nitrate (PSAN) at different mass ratios has been studied. Simultaneous thermal analysis (DSC/TG) and thermomicroscopy have been used. It was found that PSAN promotes the lowering of the decomposition temperature of DNAM. The beginning of this process occurs when both components are in the solid s...
Study of the decomposition of phase stabilized ammonium nitrate (PSAN) by simul...
Simões, P. N.; Pedroso, L. M.; Portugal, A. A.; Campos, J. L.Ammonium nitrate (AN) has been extensively used both in explosive and propellant formulations. Unlike AN, there is a lack of information about the thermal decomposition and related kinetic analysis of phase stabilized ammonium nitrate (PSAN). Simultaneous thermal analysis (DSC-TG) has been used in the thermal characterisation of a specific type of PSAN containing 1.0% of NiO (stabilizing agent) and 0.5% of Petr...
A mathematical model for non-catalytic liquid-solid reversible reactions
Pais, F. I. C. C.; Portugal, A. A. T. G.A sharp interface model has been developed for non-catalytic liquid-solid reversible reactions. It is shown that a sharp reaction interface can occur, in certain circumstances, even if the reaction is reversible. Because the pseudosteady state approximation may not be valid for liquid-solid reactions, this assumption was not made in the model. This led to the need for numerical resolution and the model was solv...
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