PG-EAM - Programa de Pós-Graduação em Engenharia Aeronáutica e Mecânica
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José Atílio Fritz Fidel Rocco

José Atílio Fritz Fidel Rocco

Bolsista CNPq Nível 1D
11
Índice h
661
Citações
90
Artigos

Linhas de Pesquisa

  • Propulsão química
  • Explosivos e pirotecnia
Última atualização: 2026-06-25

Publicações (90)

90 publicações
Artigo 2025

Field Blast Tests and Finite Element Analysis of A36 Steel Sheets Subjected to High Explosives

Augusto, Anselmo S. , Urgessa, Girum , Rocco, José A.F.F. , Mendonça, Fausto B. , Iha, Koshun

Eng , vol. 6 (8)
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© 2025 by the authors.Blast mitigation of structures is an important research topic due to increasing intentional and accidental human-induced threats and hazards. This research area is essential to building capabilities in sustaining structural protection, site planning, protective design efficiency, occupant safety, and response and recovery plans. This paper investigates experimental tests and finite element analysis (FEM) of thin A36 steel sheets subjected to blast. Six field blast tests were performed at standoff distances of 300 mm and 500 mm. The explosive charges comprised 334 g of bare Composition B, and the steel sheets were 2 mm thick. The experimental results, derived from the analysis of high-speed camera recordings of the blast events, were compared with FEM simulations conducted using Abaqus®/Explicit version 6.10. Three constitutive material models were considered in these simulations. First, the FEM simulation results were compared with experimental results. It was shown that the FEM analysis provided reliable results and was proven to be robust and cost-effective. Second, an extensive set of 460 additional numerical simulations was carried out as a parametric study involving varying standoff distances and steel sheet thicknesses. The results and methodologies presented in this paper offer valuable and original insights for engineers and researchers aiming to predict damage to steel structures during real detonation events and to design blast-resistant structures.

Artigo 2025

Experimental Characterization of Cast Explosive Charges Used in Studies of Blast Effects on Structures

Augusto, Anselmo S. , Urgessa, Girum , Amorim, Caio B. , Lopes Júnior, Robison E. , Mendonça, Fausto B. , Rocco, José A.F.F. , Iha, Koshun

Civileng , vol. 6 (2)
Citações: 2
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© 2025 by the authors.Structural research teams face significant challenges when conducting studies with explosives, including the costs and inherent risks associated with field detonation tests. This study presents a replicable method for loading spherical and bare TNT-based cast explosive charges, offering reduced costs and minimal risks. Over eighty TNT and Composition B charges (comprising 60% RDX, 39% TNT, and 1% wax) were prepared using spherical molds made of thin aluminum, which are low-cost, off-the-shelf solutions. The charges were bare, meaning they lacked any casing, as the molds were designed to be easily removed after casting. The resulting charges were safer due to their smaller dimensions and the absence of hazardous metallic debris. Composition B charges demonstrated promising results, with their performance characterized through blast and thermochemical experiments. Comprehensive data are provided for Composition B charges, including TNT equivalence, pressures, velocity of detonation, DSC/TGA curves at four different heating rates, activation energy, peak decomposition temperatures, X-ray analysis, and statistics on masses and densities. A comparison between detonation and deflagration processes, captured in high-speed footage, is also presented. This explosive characterization is crucial for structural teams to precisely understand the blast loads produced, ensuring a clear and accurate knowledge of the forces acting on structures.

Artigo 2025

Experimental Study on the Use of Polyurethane Elastomers to Enhance Structural Performance of A36 Steel Sheets Under Near-Field Detonation

Augusto, Anselmo S. , Urgessa, Girum , Rocco, José A.F.F. , Mendonça, Fausto B. , Iha, Koshun

Applied Mechanics , vol. 6 (2)
Citações: 3
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© 2025 by the authors.In recent years, a series of studies have examined the effects of blast loads on structures and proposed new materials to enhance or retrofit the resistance of conventional materials, such as steel or concrete. Polymeric materials, including foams and elastomers, play a significant role in this field due to their low density and favorable mechanical properties under dynamic loads. This study investigates the use of polyurethane elastomer to improve the mechanical properties of 2 mm A36 steel sheets. The efficiency of this material in steel structures has not yet been studied in the scientific literature through blast tests. A total of 18 near-field blast tests were conducted at standoff distances of 300 mm and 500 mm. The explosive charges consisted of 334 g of bare Composition B in a spherical shape. The steel sheets were fixed to rigid supports and exposed to the blast either bare or covered with different layers of commercial Shore A 60 or 90 polyurethane elastomer, with thicknesses varying from 2 to 6 mm. The maximum displacement of the steel sheets was measured using a high-speed camera and the results were compared. The elastomer retrofitted sheets exhibited a reduction in maximum displacement ranging from 5% to 20% when compared to the sheet without the elastomer.

Artigo 2025

Reactive molecular dynamics simulation of energetic materials containing pentazolate ions

Gonçalves, Rene Francisco B. , Mendonça, Fausto B. , Rocco, José Atílio F.

Anais Da Academia Brasileira De Ciencias , vol. 97 (1)
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© 2025 Academia Brasileira de Ciencias. All rights reserved.The N5⁻ anion, known as pentazolate, represents a groundbreaking advancement in the field of energetic materials, offering promising applications in rocket propulsion, explosive devices, and pyrotechnics. Comprising five nitrogen atoms arranged in a cyclic structure with a negative charge, has captured significant interest due to its unique configuration and high energy potential. In this article, we provide a comprehensive overview of the N5⁻ anion’s potential as an energetic material, alongside the role of RMD simulations in elucidating its behavior. The ReaxFF forcefield was used to simulate the materials pyrolysis. The total energy behavior of different species containing pentazolate, across a range of temperatures (1500 K to 3000 K) revealed distinct trends and characteristics associated with the thermal dynamics and stability of the molecule under varying thermal conditions. Their mechanisms were elucidated, and the kinetic parameters were calculated, indicating that CNN5, with its low activation energy (39.14 kJ/mol), stands out as the most reactive, while PolyN5, with the highest activation energy (52.88 kJ/mol), is the most stable. Overall, the N5- anion represents a promising avenue for the development of high-energy materials.

Artigo 2024

Analysis of Tribology Properties of Trimethylolpropane-based Lubricant by Molecular Dynamics

Souza, Camila B. , Gonçalves, Rene Francisco B. , Rocco, José Atílio F.F.

Anais Da Academia Brasileira De Ciencias , vol. 96
Citações: 1
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© 2024, Academia Brasileira de Ciencias. All rights reserved.Currently, it is crucial for the lubricant formulation industry to explore cost-effective and environmentally friendly methodologies for analyzing the tribological properties of engine aviation lubricants under high-temperature and high-pressure operating conditions. This study demonstrates the feasibility of employing molecular dynamic simulations to gain essential insights into the evolution of the tribological properties of lubricants during operation. A three-layer molecular model was devised, comprising nickel aluminide molecules in the top and bottom layers, and polyol ester in the core. The impact of sliding velocities ranging from 20 km/h to 100 km/h was investigated under varying temperature and pressure conditions. Concentration, temperature and velocity profiles, radial distribution function, mean square displacement, and friction coefficient were calculated and analyzed in detail. Notably, the highest friction coefficients – ranging from 2.5 to 0.75-were observed at the lowest temperature and pressure conditions tested. Conversely, other sections of the gas turbine exhibited substantially lower friction coefficients – ranging from 0 to 0.01.Simulations demonstrate that increasing pressure and temperature reduce polymer chain mobility, leading to stronger internal interactions within the lubricant. Consequently, lubricant adsorption onto metal surfaces decreases. Furthermore, the lubricant performs exceptionally well when its molecules encounter higher velocities and temperatures. Based on the results obtained, the research demonstrates that the presented technique provides both quantitative and qualitative tribological information essential for understanding a system molecular behavior, serving as a guiding framework for researchers in the field.

Artigo 2024

Retrofitting and waterproofing of aged concrete using electromigration of nanosilica: a case study

Mendonça, Fausto B. , Urgessa, Girum S. , Domingues, Marcela G. , Rocco, Bruno T. , Junior, Leopoldo R. , Rocco, José A.F.F.

Brazilian Journal of Chemical Engineering
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© The Author(s) under exclusive licence to Associação Brasileira de Engenharia Química 2024.Concrete is a common construction material used to support structures around the world. However, the durability of concrete is affected by weathering action, abrasion, and chemical attack and this may lead to reduction in desired material properties necessary to support structures. Electromigration is the transport of material in a conductor under the influence of an applied electric field. All conductors are susceptible to electromigration; therefore it is important to consider the effects the electrical current resulting from the applied field may have on the conductor. The net force exerted on a single metal ion in a conductor has two opposing contributions: a direct force and wind force. Electrochemical engineering is the branch of chemical engineering dealing with the technological applications of electrochemical phenomena, such as electrosynthesis of chemicals, electrowinning and refining of metals, flow batteries and fuel cells, surface modification by electrodeposition, electrochemical separations and corrosion. This paper presents results of two small-scale tests using electromigration process as a means of transporting nanosilica to recover cement matrix integrity of aged 32 MPa concrete samples extracted from a 40-year-old structure. A set up with two vessel was proposed, with 12 Vdc electrical font working for 48 h generating transportation of nanosilica (12 nm in diameter) into the aged concrete samples. The experiments were performed in two distinct laboratories. One at Flowtest in Brazil and one at the Research Laboratory of the George Mason University Department of Civil Engineering in the US. Thus, repeatability and reproducibility of the process can be proven under laboratory conditions. The success of the electromigration process was verified with electronic microscope (qualitative analysis), scanning electronic microscope, and X ray dispersive energy spectroscopy. The results showed that an electromigration of nanosilica into the cement matrix occurred and resulted in reduction of micro fissures. Additionally, deposition of silica on the sample surface was observed. Reduction of calcium in the matrix was verified with the development of hydrated calcium silicate, providing the recovery of cement matrix in increasing cement mechanical properties like strength and also decreasing the porosity of the concrete matrix. Another important phenomenon is the rehabilitating of the chloride contaminated concrete structure to extend its service life, an electrochemical chloride extraction (ECE) treatment with simultaneous migration of silicate ion was performed. Based on referenced literature, it can be assumed that the extraction of chlorine ions occurs simultaneously with the recovery of cement matrix by nanosilica.

Artigo 2024

Reactive Molecular Dynamics simulation of ammonium perchlorate-aluminum interactions: effects of passivation and initial decomposition mechanism

Gonçalves, Rene F.B. , Rocco, José A.F.F. , Rocco, Leopoldo , Rocco, Bruno T.

Proceedings of the International Astronautical Congress Iac , vol. 3 , pp. 1803-1806
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Copyright © 2024 by the International Astronautical Federation (IAF). All rights reserved.Reactive molecular dynamics simulations were utilized to investigate the reaction between ammonium Perchlorate (AP) and aluminum (Al) particles. Two distinct sets of simulations were conducted, one involving a pure aluminum particle and the other featuring a passivated aluminum particle. The aim was to examine and compare the behavior of the reactive systems under different conditions. The simulations were performed using the ReaxFF force field, allowing for a detailed representation of chemical reactions at the atomic scale. Results revealed significant differences in the reaction dynamics between the two systems. The pure aluminum particle exhibited a more rapid and exothermic reaction with AP, leading to a higher release of energy and potentially enhanced propulsion performance. Conversely, the passivated aluminum particle displayed a slower and less exothermic reaction, attributed to the presence of an oxide layer inhibiting direct contact between aluminum and AP molecules. Additionally, kinetic parameters such as reaction rate constants were calculated for both sets of simulations, providing insights into the reaction kinetics of AP-A1 systems. Furthermore, the initial decomposition mechanism of AP was investigated, shedding light on the early stages of the reaction process. These findings provide valuable insights into the role of aluminum passivation in solid rocket propellant formulations and highlight the potential for optimizing energetic materials through molecular-level simulations. Overall, the comprehensive analysis presented in this study advances our understanding of AP-A1 interactions and offers a foundation for further research aimed at enhancing the performance and safety of energetic materials in propulsion applications.

Artigo 2024

RMD simulations applied to the study of energetic materials like HMX smokeless solid propellant: a case study of HMX molecular vacancies

Kirchhof, Edemar , Gonçalves, Rene F.B. , Domingues, Marcela G. , Rocco, Leopoldo , Rocco, Bruno T. , Rocco, José A.F.F.

Proceedings of the International Astronautical Congress Iac , vol. 2 , pp. 1248-1252
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Copyright ©2024 by the International Astronautical Federation (IAF). All rights reserved.Nitramines, like RDX and HMX, are also alternatives to AP as main components in smokeless propellants. They have high specific impulse but are moderately sensitive and have a slightly negative oxygen balance and are therefore unable to contribute positively to the oxygen balance of the propellant. Crystal defects are a constant in applied energetic materials (EMs) and play a crucial role in thermal degradation, combustion and ignition mechanisms, and subsequent aging. Defect engineering is the process of studying how defects affect an EM’s qualities and performances in order to design new EMs that meet the required specifications. An emerging field of study in energetic materials is crystal-defect engineering, which offers previously unheard-of opportunities for regulating physical, chemical, and electrical properties as well as propellants, explosives, and pyrotechnics compositions. There are numerous types of crystal defects, including line defects (dislocation), planar defects (twin, shear band, crack, and surface defect), and volume defects (void). Point defects also include orientational defects and element doping. In this study, ReaxFF molecular dynamics simulations were used to examine the effects of molecule vacancies on the reaction kinetics and thermal decomposition mechanisms of condensed-phase - HMX at different temperatures. The thermal decomposition of HMX is the primary event in the combustion process of solid rocket smokeless propellants, directly affecting the related performance of propellants and even rocket engines. Results showed that three primary initial decomposition mechanisms, namely, NNO2 bond dissociation, HONO elimination, and concerted ring fission, exist at both high and lower temperatures. Molecular vacancies affect how much each of the three pathways contributes to the initial breakdown of HMX, and these effects change with temperature. Molecular vacancies significantly enhance N-N bond cleavage and coordinated ring breaking at high temperatures (3200 K), while impeding the production of HONO bonds. The two main competing reaction pathways are N-N bond dissociation and HONO elimination, with the former being more prevalent during the first breakdown. Additionally, we calculated the first decomposition’s reaction rate constant and activation barriers for various vacancy concentrations. This RMD study showed that molecular vacancies accelerate the decomposition of condensed-phase HMX by increasing the reaction rate constant and reducing activation barriers.

Artigo 2023

Passivation of aluminium particle and its effects in solid propellants: a ReaxFF study

Gonçalves, Rene F.B. , Rocco, José A.F.F. , Rocco, Leopoldo , Rocco, Bruno T.

Proceedings of the International Astronautical Congress Iac , vol. 2023-October
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Copyright © 2023 by the International Astronautical Federation (IAF). All rights reserved.Molecular dynamics simulations have emerged as a powerful tool for studying the passivation of metal surfaces by oxygen, providing insights into the mechanisms underlying this process at the atomic scale. In this study, we have used molecular dynamics simulations to investigate the passivation of an aluminium particle by oxygen, as aluminium is one of the most used metallic additives of solid rocket propellants. Specifically, the interaction between a single aluminium particle and oxygen molecules in a controlled environment. The simulations were performed using ReaxFF forcefield and involved the use of a variety of analytical techniques to analyse the results. The results of the simulations showed that the passivation of the aluminium particle by oxygen occurred through a sequence of reactions. Initially, the oxygen molecules adsorbed onto the surface of the particle, forming oxygen atoms that diffused into the bulk of the metal. This diffusion led to the formation of an oxide layer on the surface of the particle, which effectively passivated the underlying metal. Based on the behaviour observed, the passivation process was highly dependent on the temperature of the system. At low temperatures, the formation of the oxide layer was slower and incomplete, leading to the formation of a highly disordered oxide layer. At higher temperatures, the oxide layer formed much more quickly and was much more ordered, with a crystalline structure. Overall, the study provides valuable insights into the passivation of aluminium particles by oxygen, highlighting the importance of molecular dynamics simulations in the study of materials science. In particular, the results of the study shed light on the mechanisms underlying the passivation process and suggest that temperature plays a critical role in determining the structure and properties of the resulting oxide layer.

Artigo 2023

Computational Simulation of Boron Oxidation by Atmospheric Air Oxygen Using Reactive Molecular Dynamics

Ferreira, Démerson , Rocco, José A.F.F. , Domingues, Marcela Galizia , Bontorin, Daniel , Gonçalves, Rene , Marina, T. , Mendonça, Fausto Batista

Proceedings of the International Astronautical Congress Iac , vol. 2023-October
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Copyright © 2023 by the International Astronautical Federation (IAF). All rights reserved.Molecular dynamics is a computational method used to study the behavior of molecules and atoms over time. By simulating the interactions between individual particles, researchers can improve insights into the physical and chemical properties of materials at the atomic scale. This approach has been applied to a wide range of fields, from drug design to materials science and even rocket propulsion. In this case, for ducted rocket. One area where molecular dynamics has been particularly useful is in the study of boron oxidation. Boron is a lightweight and high-strength material that has potential applications in the aerospace industry. However, boron is also highly reactive with oxygen, which can lead to oxidation and degradation of its mechanical properties. By using molecular dynamics simulations, researchers can study the process of boron oxidation in detail and identify ways to mitigate its negative effects. One potential application of boron in the aerospace industry is in ducted rocket motors. Ducted rockets are a type of propulsion system that use a duct to compress air before mixing it with fuel and igniting it to burn and then generate thrust. This approach has several advantages over traditional rocket motors, including higher efficiency and lower noise levels. However, ducted rockets also require materials that can withstand the high temperatures and pressures generated during operation. Boron-based materials are well-suited for use in ducted rocket motors because of their high strength and heat resistance. However, boron oxidation can also be a concern in this context, as the high temperatures and pressures can accelerate the oxidation process. By using molecular dynamics simulations, researchers can study the interactions between boron and oxygen at the atomic level and identify ways to protect the material from oxidation. In summary, molecular dynamics simulations have a wide range of applications in materials science and engineering. In the context of boron oxidation and ducted rocket motors, this approach can be used to study the behavior of molecules and atoms at the atomic scale and identify ways to protect boron-based materials from oxidation and degradation. With continued research and development, boron-based materials could play an important role in the development of next-generation propulsion systems for aerospace exploration and other applications. Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) was used in this study. LAMMPS is a classical molecular dynamics code with a focus on materials modelling.

Orientações (10 mestrado, 8 doutorado)

10
Dissertações de Mestrado
8
Teses de Doutorado
18
Como Orientador
0
Como Coorientador

Rene Francisco Boschi Gonçalves (2012) Doutorado

Susane Ribeiro Gomes (2012) Doutorado