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Item Modeling the chemical evolution and kinetics of pure H2O Ices under various types of radiation employing the PROCODA code(Elsevier) Silveira, Carolina Hahn da; Pilling, SergioWater is one of the most abundant molecules in space, especially in cold environments, where it is the main constituting of astrophysical ices. The space ionizing radiation affects these ices and induces chemical changes, including desorption to gas-phase, which increase the complexity of the interstellar medium. In this work, we employed the PROCODA code to investigate the behavior of several pure water ices under different type of ionizing radiation such as UV, X-rays, electrons and cosmic rays analogues. Here, we employ molecular column densities from laboratory and solved a set of coupled chemical reactions to calculated effective reaction rates (ERCs) and characterize the chemical equilibrium of water ices under high radiation fluences. Briefly, we monitored the evolution of nine species (including the observed ones H2O, H2O2, and O3, and the predicted ones H, O, H2, OH, O2, and HO2). A discussion on the branching ratio for the considered reactions with the type of ionizing radiation is provided. Among the results, we observed that approximately 63% of the modeled molecules quantified at chemical equilibrium were non-observed species in the X-rays experiment, highlighting the importance of this work in providing insights into the processes that occur on the surface of icy interstellar grains exposed to cosmic radiation, including the formation and destruction of water ice. Accurate modeling of these processes can lead to a better understanding of the chemical evolution of interstellar and circumstellar environments, as well as offer insight into the formation and composition of celestial objects such as comets.Item Deuteration of molecular clumps induced by cosmic rays(Elsevier) Pilling, Sergio; Pazianotto, Maurício Tizziani; Molina, Jose Manuel QuesadaThe D/H ratio in astrophysical environments has instigated the scientists for at least 50 years. The wide range of values in the interstellar medium (ISM) from 10e to 7 to 10e-1 have usually been claimed to be due to small zero-point energy differences between reactants and products involving D and H (mainly at low temperatures). Here, we present a new source of deuteration processes in the ISM clouds as a result of cosmic ray irradiation. As a study object, we consider a typical molecular clump under the presence of incoming cosmic rays simulated computationally. The calculations were performed employing the Monte Carlo toolkit GEANT4 code (considering hadronic physics) and considering mainly the proton and alpha component of the incoming cosmic rays from the ISM (the dominant ones for the production of secondary protons and deuterons). The results suggest an increasing D/H ratio as function of time in the central part of molecular clumps (<200 AU) with the largest deuteration in the central region of the cloud, and a bump in the D/H ratio around 2–10 AU (which becomes more pronounced for clouds with larger timescales; > 10 Myrs). The results also show that for timescales between 10 and 100 Myrs the central part of the cloud has D/H around 6-16e-3, a value compatible with the observed D/H in some interstellar clouds. This work adds a new piece to the D/H puzzle of the ISM and might also help to explain the D/H ratio measured in different objects inside the Solar system.Item Understanding the astrophysical-ice nanostructures formation through classical molecular dynamics(Universidade do Vale do Paraíba) Silva, Priscila Alves da; Pilling, Sergio; Amarim, Rodrigo GarciaAstrophysical ices (formed by water, among other molecules) act as a catalyst and a reservoir of carbonaceous species, both of which have major implications for astrobiology. In this work, we studied the formation of astrophysical ice nanostructures found in the interstellar medium, having a sheet of graphene as a catalyst substrate, using the classical molecular dynamics technique to model these astrophysical environments. For this, two systems were designed: the first composed of graphene and H2Oand the second composed of graphene, H2Oand CO2. Initially, a simulation box was built where the area was delimited by graphene whose height varied from 4, 6, 8 and 10 nm. The molecules were evenly distributed throughout the box. The molecular dynamics technique proved to be a promising tool to understand the phenomenon of adsorption of molecules on the substrate, allowing us to realize that the random distribution of molecules in the system interferes with the geometric structure formed by an ice nanostructure. This study allows us to understand, from the nanometric point of view, the influence of some physical-chemical parameters, regarding the formation of nanostructures of astrophysical ices, such as the number of hydrogen bonds, the initial size of the simulation box, and its density during the freezing processItem Understanding the Molecular Kinetics and Chemical Equilibrium Phase of Frozen CO during Bombardment by Cosmic Rays by Employing the PROCODA Code(IOP science) Pilling, Sergio; Carvalho, Geanderson Araújo; Abreu, Heitor Avelino de; Galvão, Breno Rodrigues Lamaghere; Silveira, Carolina Hahn da; Mateus, Marcelo SilvaWithin the cold regions of space, ices that are enriched with carbon monoxide (CO) molecules are exposed to ionizing radiation, which triggers new reactions and desorption processes. Laboratory studies on astrochemical ices employing different projectiles have revealed the appearance of several new species. In this study, we employed the upgraded PROCODA code, which involves a calculation phase utilizing thermochemistry data, to map the chemical evolution of pure CO ice irradiated by cosmic-ray analogs. In the model, we have considered 18 different chemical species (six observed: CO, CO2, C3, O3, C2O, and C5O3; 12 unobserved: C, O, C2, O2, CO3, C3O, C4O, C5O, C2O2, C2O3, C3O2, and C4O2) coupled at 156 reaction routes. Our best-fit model provides effective reaction rates (effective rate constants, (ERCs)), branching ratios for reactions within reaction groups, several desorption parameters, and the characterization of molecular abundances at the chemical equilibrium (CE) phase. The most abundant species within the ice at the CE phase were atomic oxygen (68.2%) and atomic carbon (18.2%), followed by CO (11.8%) and CO2 (1.6%). The averaged modeled desorption yield and rate were 1.3e5 molecules ion−1 and 7.4e13 molecules s−1, respectively, while the average value of ERCs in the radiation-induced dissociation reactions was 2.4e-1 s−1 and for the bimolecular reactions it was 4.4e-24 cm3 molecule−1 s−1. We believe that the current kinetics study can be used in future astrochemical models to better understand the chemical evolution of embedded species within astrophysical ices under the presence of an ionizing radiation field.Item Chemical evolution of electron-bombarded crystalline water ices at different temperatures using the procoda code(Royal Astronomical Society) Pilling, Sergio; Silveira, Carolina Hahn da; Ojeda González, ArianWater ices are a common component of cold space environments, including molecular and protostellar clouds, and the frozen surfaces of moons, planets, and comets. When exposed to ionizing and/or thermal processing, they become a nursery for new molecular species and are also responsible for their desorption to the gas-phase. Crystalline water ice, produced by the deposition of gaseous water at warm (80–150 K) surfaces or by the heating of cold amorphous water ice (up to ∼150 K), is also regularly detected by astronomical observations. Here, we employed the procoda code to map the chemical evolution of 5 keV electron-bombarded crystalline water-ices at different temperatures (12, 40, 60 and 90 K). The chemical network considered a total of 61 coupled reactions involving nine different chemical species within the ice. Among the results, we observe that the average calculated effective rate constants for radiation-induced dissociation decrease as the ice´s temperature increases. The abundance of molecular species in the ice at chemical equilibrium and its desorption to gas-phase depend on both the temperature of the ice. H2O molecules are the dominant desorbed species, with a desorption yield of about 1 molecule per 100 electrons, which seems to be enhanced for warmer crystalline ices. The obtained results can be employed in astrochemical models to simulate the chemical evolution of interstellar and planetary environments. These findings have implications for astrochemistry and astrobiology, providing insight into crucial chemical processes and helping us understand the chemistry in cold regions in space.Item Enhancing learning of the Grad-Shafranov Equation through scientific literature: part 1 of a physics education series(Sociedade Brasileira de Física) Ojeda González, Arian; Santos, Lenadro Nunes dos; La Luz, Victor Hugo de; Oliveira, Matheus Felipe Cristaldo de; Sousa, Antonio Nilson Laurindo; Prestes, Alan; Klausner, Virgínia; Pilling, SergioThis article provides a comprehensive review of relevant studies in the fields of plasma physics, electromagnetism, and space physics. The aim is to demonstrate how the study of the scientific literature can be used to enhance problem-solving abilities and develop innovative solutions in physics. In this paper, we focus on the study of solutions of the specific Grad-Shafranov equation. Two of the new solutions proposed by Yoon and Lui (2005) are used as a basis for the development of a new solution. The new solution presented has singular points similar to the Yoon-Lui-2 solution, but with an inverted configuration, and also presents less rounded double islands compared to the Yoon-Lui-2 solution. Additionally, the new solution does not exhibit the formation of a current ring, a characteristic of the Yoon-Lui-1 solution, and varying its parameters may lead to higher plasma confinement efficiency. In summary, we illustrate how a thorough analysis of literature can serve as a powerful means for generating innovative approaches to resolving theoretical issues in physics.Item Influence of temperature on the chemical evolution and desorption of pure CO ices irradiated by cosmic-rays analogues(Royal Astronomical Society) Pilling, Sergio; Mateus, Marcelo Silva; Ojeda González, Arian; Ferrão, Luiz Fernando de Araujo; Galvão, Breno R. L.; Boduch, Philippe; Rothard, HermannCarbon monoxide (CO) plays a vital role in interstellar chemistry, existing abundantly in both gaseous and frozen environments. Understanding the radiation-driven chemistry of CO-rich ices is crucial for comprehending the formation and desorption of C-bearing molecules in the interstellar medium (ISM), particularly considering the potential impact of temperature on these processes. We report experimental data on irradiation processing of pure CO ice by cosmic ray analogues (95.2 MeV 136Xe23+ ions) at temperatures of 10, 15, and 20 K, in the IGLIAS set-up coupled to the IRRSUD beamline at GANIL (Caen, France). The evolution of the irradiated frozen samples was monitored by infrared spectroscopy. The computational PROCODA code allows us to quantify the chemical evolution of the samples, determining effective reaction rates coefficients (ERCs), molecular abundances at the chemical equilibrium (CE) phase, and desorption processes. The model integrated 18 chemical species – 8 observed (CO, CO2, C3, O3, C2O, C3O, C3O2, and C5O3) and 10 non-observed but predicted (C, O, C2, O2, CO3, C4O, C5O, C2O2, C2O3, C4O2) – linked via 156 reactions. Our findings reveal temperature-driven influences on molecular abundances at chemical equilibrium, desorption yields and rates, and ERC values. Certain reaction routes exhibit distinct thermochemical behaviours of gas- and ice-phase reactions which may be attributed to the presence of neighbouring molecules within the ice matrix. This study provides pivotal insights into the chemical evolution of CO-enriched ice under irradiation, impacting solid-state astrochemistry, clarifying molecular abundances, and advancing our understanding of ISM chemistry and temperature effects on ionized radiation-processed frozen ices.Item Enhancing learning of the Grad-Shafranov equation through scientific literature: part 2 of a physics education series(Sociedade Brasileira de Física) Santos, Lenadro Nunes dos; Ojeda González, Arian; La Luz, Victor Hugo de; Oliveira, Virgínia Klausner de; Pilling, Sergio; Prestes, Alan; Sousa, Antonio Nilson Laurindo; Oliveira, Matheus Felipe Cristaldo deIn part 1 of our physics education series, we introduced a novel solution based on Yoon-Lui’s solutions 1 and 2. Building upon that, this follow-up presents a new solution obtained by combining the generating functions of Yoon-Lui-1 and Yoon-Lui-3, resulting in a new and simplified general solution. We also calculate the singular points and determine their coordinates for various parameter values. A graphical representation of the solution is presented, showing the magnetic field lines and current density distribution. The behavior of the magnetic field and the effect of varying the parameter are discussed. The observed magnetic islands and singular points are relevant in the fields of Plasma Physics and Space Physics, providing insights into magnetic structures in plasmas and their impact on confinement and stability. Furthermore, this study encourages innovation and equips researchers and students with the necessary tools to make meaningful contributions to the field, emphasizing the integration of scientific literature into physics education to promote a comprehensive understanding of physical concepts and their practical applications.Item Experimental simulation of fast electron bombardment of methanol ice and its implications in astrochemistry(Universidade do Vale do Paraíba) Freitas, Fabricio Moreira; Pilling, SergioNeste trabalho, simulamos experimentalmente o comportamento do gelo de metanol (CH3OH) numa temperatura de 12 K sob bombardeio de um feixe de elétrons rápidos (4.9 keV) na tentativa de reproduzir os processos fisioquímicos induzidos por elétrons em ambientes espaciais. A análise da amostra por espectroscopia infravermelha revela o surgimento de novas espécies, incluindo CO2, CO, H2O e CH4, devido ao processamento pela radiação ionizante. Quantificamos a seção de choque efetiva de destruição do metanol (5.5 × 10-19 cm2) e determinamos a seção choque efetiva de formação para as novas espécies produzidas. Além disso, caracterizamos a fase de equilíbrio químico (EQ), que se torna evidente em fluências mais altas. Calculamos também as abundâncias moleculares e avaliamos o rendimento de dessorção induzido por elétrons rápidos na amostra. Também foi estimado a escala de tempo necessária para atingir o equilíbrio químico em ambientes astrofísicos específicos impactados por elétrons. Este estudo contribui para uma melhor compreensão do efeito do bombardeio de elétrons em gelos astrofísicos e permite comparações significativas com os gelos ricos em compostos orgânicos em ambientes espaciaisItem Laboratory investigation of x-ray photolysis of ethanol ice and its implication on astrophysical environments(Universidade do Vale do Paraíba) Pilling, Sergio; Freitas, Fabricio MoreiraHere we present experimental results on the irradiation of ethanol ice (CH3CH2OH) by broadband soft X-rays to simulate the effect processing of organic-rich astrophysical ices by space radiation. This molecule was detected in the interstellar medium in molecular clouds like Sagittarius B2 and towards nebulas like Orion KL. The experiments were performed at the Brazilian Synchrotron Facility LNLS/CNPEM, at Campinas, SP. The frozen sample was analyzed in-situ by infrared spectroscopy (IR) in a simulated astrophysical environment at different radiation fluences. The results show the formation of several new molecular species such as CO2, CO, H2O, CH4, CH3(CO)CH3(acetone), and CH3COOH (acetic acid). We determined the effective destruction cross-section of ethanol (~1×10-18cm2) and the formation cross-sections of the daughter species with values between 0.5 to 3.4×10-18cm2. The chemical equilibrium phaseof ice was characterized and desorption yield induced by X-rays was determined (0.13 molecules photon-1). The result helps us to understand the photolysis induced by X-rays in organic-rich ices in space environments.
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