The molecular dynamics simulations were used to study the epoxy ring-opening in the determination of kinetic parameters, with a temperature range from 1500 to 2500 K in a 20 x 20 x 20 Å unit cell containing 15 molecules of C2H4O (ethylene oxide) and 35 molecules of CH6N2 (methanediamine). The activation energy values for epoxy and diamine was 66 and 92 kJ mol-1, respectively. The simulation showed epoxy ring breakage in some of the molecules, but mainly the release of ammonia by diamine. It was observed that the activation energy involved in diamine consumption for ammonia formation is higher than for the epoxy ring opening. The results of the epoxy ring-opening study show that the polymerization occurs slowly, which leads to high computational simulation values.

This work aims to determine the kinetic parameters of the thermal decomposition of a lubricating grease based on perfluoropolyether (PFPE) and the computational simulation of this decomposition. The determination of kinetic parameters of thermal decomposition was done by thermal analysis using thermogravimetry (TG) at different heating rates (β) of 10, 15 and 20 ºC min-1. With the TG curves obtained, the kinetic parameters were determined by the kinetics methods of Goldfarb et al. and Duvvuri et al., Flynn-Wall-Ozawa and Kissinger. The activation energy of the thermal decomposition of the PFPE grease in the kinect models ranged from 63.54 to 112.3 kJ mol-1. The results of the thermogravimetry indicated that the PFPE grease is thermally stable up to 300 ºC. A simulation of the thermal decomposition of the PFPE oil base was carried out by molecular dynamics simulation, using LAMMPS (Large-scale Atomic/Molecular Massively Parallel Simulator) in a temperature range of 0 to 3500 K during 50 ps. The value of the activation energy in the simulation was 92 kJ mol-1. The results show that PFPE oil base and PFPE lubricant grease can be used in high-temperature applications.

This article aims to estimate the shelf life of the PBX by thermal analysis estimated by the Arrhenius equation, equivalent to the time of storage at accelerated aging. The PBX was subjected to accelerated aging in an oven at controlled temperature 60 ºC for periods of 5, 10, 15 and 25 weeks, which are equivalent to 5, 10, 15 and 25 of natural aging, respectively, at a temperature of 25 ºC. The curves of thermal decomposition of the samples were obtained by the DSC (Differential Scanning Calorimetry) technique. The kinetic parameters, such as the activation energy and pre-exponential factor, were determined by the Ozawa method and the Kissinger method. Initial results of this study indicated that, for a period of 25 years of storage in the cargo hold, the material did not change this aging significantly. To study the life of PBX analyzes, vacuum chemical stability were also conducted to verify the safety of explosive handling.

ABSTRACT: Aluminum that is incorporated in an energetic material such as a propellant plays a significant role in the combustion process by means of stabilization with regard to the burning and generation of additional energy. The use of simulation softwares to model the combustion mechanism and kinetic parameters of the elementary reactions that compose the oxidation were used as the pressure variation of the combustion chamber of a rocket motor conditions. The behavior of the molar fraction of the chemical species during the combustion and its posterior stabilization were observed. The systems submitted to higher pressures tend to stabilize more rapidly, according to the greater chemical speed of the elementary reactions.

Abstract: The combustion simulation of ammonium perchlorate was carried out with the software Chemkin, in two steps: the burning behavior of pure ammonium perchlorate and the one of formulated ammonium perchlorate with hydroxyl terminated polybutadiene binder. In both cases, the room pressure varied in order to verify its influence in the system. The burning environment conditions were diverse. During the combustion process, the data obtained from the kinetic chemistry simulation software were compiled. The flame structure can be described by the molar fraction of the burning products and the temperature evolution from the surface of the material.

The aggregation behavior of the non-ionic surfactant Renex-100 in aqueous solutions and mesophases was evaluated by SAXS in a wide range of concentrations, between 20 and 30 °C. Complementary, water interactions were defined by DSC curves around 0°C. SAXS showed that the system undergoes the following phase transitions, from diluted to concentrated aqueous solutions: 1) isotropic solution of Renex aggregates; 2) hexagonal mesophase; 3) lamellar mesophase; and 4) isotropic solution. DSC analysis indicated the presence of interfacial water above 70wt%, which agreed with the segregation of free water to form the structural mesophases observed by SAXS bellow this concentration.

Resumo: A adição de partículas metálicas nanométricas em sistemas de propulsão, tais como propelentes sólido, líquido, híbrido e de motores aspirados, "ramjet", tem sido recentemente mais pesquisada. Significante aumento na velocidade de queima e no impulso específico são algumas das vantagens do uso de nanopartículas de materiais energéticos em diferentes tipos de sistemas de propulsão. O alumínio tem sido largamente empregado como aditivo metálico em materiais energéticos, e recentemente em um novo sistema de propulsão (aluminum/ice propulsion, Alice). Estudos mostram que a vantagem do uso de nanopartículas de alumínio em substituição das partículas micrométricas facilita a ignição de sistemas e permite melhor incorporação dos componentes nas formulações, melhorando sua homogeneidade. Alguns dos processos de combustão que requerem altas pressões e temperaturas podem ocorrer em condições moderadas devido ao aumento da área superficial dos reagentes, nesse caso, de aditivo metálico.

Abstract: The addition of nanosized metal particles in propulsion systems such as solid and liquid propellants, hybrid propellant and ramjet motors has recently became a major focus of research. Significant increases in the burning velocity and in the specific impulse are some of the advantages of using nano-scale energetic materials in many different types of propulsion systems. Aluminum has been largely employed as a metallic additive in energetic materials, also in a recently new propulsion system (aluminum/ice propulsion, "Alice"), and some studies show that the advantages of using nanosized aluminum instead of microsized aluminum are facilitating the ignition of the systems and allowing better incorporation of the components in the formulations and improving its homogeneity. Some of the combustion processes that require high pressures and even higher temperatures can occur in moderate conditions due to the increase of the surface area of the reactants, in this case, the metallic additive.

In this work, the combustion process of ammonium dinitramide, ADN, has been modeled in two different situations: decomposition in open environment, with abundant air and decomposition in a rocket motor internal environmental conditions. The profiles of the two processes were achieved, based on molar fractions of the species that compose the products of ADN combustion. The velocity of formation and quantity of species in the open environment was bigger than the ones in the rocket motor environment, showing the effect of the different atmosphere in the reactions kinetics.