Article
Astronomy & Astrophysics
B. R. L. Galvao, P. J. S. B. Caridade, V. C. Mota, A. J. C. Varandas
Summary: This study investigates the formation and collisional properties of SiS molecule in the interstellar medium through computational simulations, providing specific rate coefficients and energy distributions.
MONTHLY NOTICES OF THE ROYAL ASTRONOMICAL SOCIETY
(2023)
Article
Astronomy & Astrophysics
Bilel Mehnen, Ignacio Suarez Martin, Evelyne Roueff, Majdi Hochlaf, Gunnar Nyman
Summary: Based on ab initio electronic structure data, parametrized analytic potential energy surfaces for HCN and HNC isomers are developed by variationally calculating rovibrational energy levels and adjusting potential parameters. An analytic expression is determined to effortlessly calculate the rovibrational energy levels. The obtained empirical potentials are used to calculate rovibrational levels for multiple isotopologues, and the accuracy is estimated based on comparison with experimental results. Molecular parameters and endo- and exoergicities for isotopic exchange reactions are also given.
MONTHLY NOTICES OF THE ROYAL ASTRONOMICAL SOCIETY
(2022)
Article
Astronomy & Astrophysics
Carlos Cabezas, Isabel Pena, Jose Cernicharo
Summary: The recent detection of cyanonaphthalenes in interstellar space has sparked interest in exploring other aromatic molecular species that may be present in similar environments. This study focuses on ethynyl derivatives of naphthalene as potential candidates to be observed in the Taurus Molecular Cloud (TMC-1), where cyanonaphthalenes, as well as cyano- and ethynyl-derivatives of cyclopentadiene and benzene, have already been found. The researchers have successfully observed the rotational spectra of 1- and 2-ethynylnaphthalene species for the first time, providing accurate spectroscopic parameters that will aid in future astronomical searches.
MONTHLY NOTICES OF THE ROYAL ASTRONOMICAL SOCIETY
(2023)
Article
Astronomy & Astrophysics
Pilar Redondo, Miguel Sanz-Novo, Carmen Barrientos, Antonio Largo
Summary: The aim of this study is to provide theoretical spectroscopic signatures of stable hydroxy-azirine isomers for their astronomical detection. The most relevant candidates, 3-hydroxy-2H-azirine and 2-hydroxy-2H-azirine, have been identified and their spectroscopic parameters have been reported. The study also analyzed the formation of hydroxy-azirine under interstellar conditions.
MONTHLY NOTICES OF THE ROYAL ASTRONOMICAL SOCIETY
(2023)
Article
Astronomy & Astrophysics
Andre C. Souza, Mateus X. Silva, Breno R. L. Galvao
Summary: In this study, accurate multireference configuration interaction calculations were used to investigate the mechanisms and potential energy barriers of the N+PO and O+PN reactions. The interaction between atomic nitrogen and PO was found to occur barrierlessly only when dynamical correlation was included in the calculations. The results confirmed the assumptions in astrochemical models about the depletion of PO by nitrogen atoms and the preference for O+PN over the more exothermic P+NO reaction.
MONTHLY NOTICES OF THE ROYAL ASTRONOMICAL SOCIETY
(2021)
Article
Astronomy & Astrophysics
Boy Lankhaar
Summary: This study aims to develop a model to investigate the circular dichroic activity in torsion-rotation transitions of chiral molecules such as propylene oxide. The model can be used to estimate the feasibility of enantiomeric excess detection in interstellar propylene oxide and optimize observation strategies.
ASTRONOMY & ASTROPHYSICS
(2022)
Article
Astronomy & Astrophysics
Xia Zhang, Donghui Quan, Runxia Li, Jarken Esimbek, Long-Fei Chen, Guoming Zhao, Yan Zhou
Summary: Cyanamide and carbodiimide, which are considered key prebiotic molecules in the study of the origin of life, can form adenine in the interstellar medium (ISM) through a series of reactions. Using the NAUTILUS chemical code, we investigated their formation and destruction in different physical environments. Our simulated results indicate that these molecules primarily come from surface chemistry and are then released back to the gas phase. We speculate that forming a tautomer of adenine starting from cyanacetylene, cyanamide, and carbodiimide in ISM is an inefficient process.
MONTHLY NOTICES OF THE ROYAL ASTRONOMICAL SOCIETY
(2023)
Article
Astronomy & Astrophysics
T. H. Kim, A. Takigawa, A. Tsuchiyama, J. Matsuno, S. Enju, H. Kawano, H. Komaki
Summary: Experiments have shown that amorphous silicate particles embedded with metallic cores, similar to GEMS, can be synthesized through gas condensation, suggesting that these particles could be precursor materials for the formation of GEMS.
ASTRONOMY & ASTROPHYSICS
(2021)
Article
Astronomy & Astrophysics
Xiaoyi Hu, Yuanyuan Yang, Congcong Zhang, Yang Chen, Junfeng Zhen, Liping Qin
Summary: This study demonstrates experimentally that PAH-organic molecule clusters can gradually form through an ion-molecule collision reaction pathway in the presence of a strong galactic interstellar radiation field. These laboratory experiments provide a gas-phase growth route towards complex prebiotic compounds and insights into their chemical evolution behavior in the interstellar medium.
ASTRONOMY & ASTROPHYSICS
(2021)
Article
Astronomy & Astrophysics
Ricardo R. Oliveira, German Molpeceres, Felipe Fantuzzi, Heidy M. Quitian-Lara, Heloisa M. Boechat-Roberty, Johannes Kaestner
Summary: Polycyclic aromatic hydrocarbons (PAHs) are essential compounds in interstellar and circumstellar media, and formation routes for polycyclic aromatic phosphorus heterocycles (PAPHs) have been proposed in astrophysical environments. The study shows that PAPHs have similarities with parent PAHs in terms of IR spectra and selected properties, but exhibit differences under protonation and charge effects.
MONTHLY NOTICES OF THE ROYAL ASTRONOMICAL SOCIETY
(2021)
Article
Astronomy & Astrophysics
C. Richard, J. K. Jorgensen, L. Margules, R. A. Motiyenko, J. -C. Guillemin, P. Groner
Summary: The study presents the first analysis of doubly deuterated dimethyl ether in its ground-vibrational state, with new spectroscopic parameters determined for both symmetric and asymmetric conformers. The laboratory rotational spectrum of this species was measured between 150 and 1500 GHz, and the astronomical detection was achieved through ALMA observations. These parameters have enabled the first identification in space of both conformers of a doubly deuterated dimethyl ether near the Class 0 protostar IRAS 16293-2422.
ASTRONOMY & ASTROPHYSICS
(2021)
Article
Astronomy & Astrophysics
Xiaoyi Hu, Zhenru Dong, Jia Liu, Junfeng Zhen, Liping Qin
Summary: By investigating the chemical reactivity of fullerene (C-60) cations and smaller fullerene (C-54/56/58) cations with hydrogen and C14H10 in the gas phase, this study reveals the efficient formation of hydrogenated fullerene-C14H10 cluster cations through ion-molecule collision reaction. H-atoms exhibit a higher tendency to accumulate on the surface of fullerenes than C14H10, and the bonding ability plays a crucial role in the formation processes. The competition between occupation and expulsion reaction channels on fullerene surfaces is confirmed.
MONTHLY NOTICES OF THE ROYAL ASTRONOMICAL SOCIETY
(2023)
Article
Astronomy & Astrophysics
Athena R. Flint, Alexandria G. Watrous, Brent R. Westbrook, Dev J. Patel, Ryan C. Fortenberry
Summary: This study characterizes three derivatives in the dense interstellar medium, namely c-C-3(C2H)(2), c-C-3(CN)(2), and c-C-3(C2H)(CN), and establishes their potential for astrophysical observation. The results show that c-C-3(C2H)(2) and c-C-3(C2H)(CN) are viable candidates for detection, while c-C-3(CN)(2) is unlikely to be directly observable due to its small dipole moment.
ASTRONOMY & ASTROPHYSICS
(2023)
Article
Astronomy & Astrophysics
J. Cernicharo, C. Cabezas, Y. Endo, N. Marcelino, M. Agundez, B. Tercero, J. D. Gallego, P. de Vicente
Summary: The detection of the protonated form of C3S in TMC-1, HC3S+, was supported by observations, calculations, and laboratory measurements. Comparison of abundance ratios with other species showed the uniqueness of HC3S+ in terms of its abundance and formation pathways.
ASTRONOMY & ASTROPHYSICS
(2021)
Article
Astronomy & Astrophysics
C. Cabezas, J. Tang, M. Agundez, K. Seiki, Y. Sumiyoshi, Y. Ohshima, B. Tercero, N. Marcelino, R. Fuentetaja, P. de Vicente, Y. Endo, J. Cernicharo
Summary: We report the first laboratory and interstellar detection of the ff-cyano vinyl radical (H2CCCN). This radical was produced in the lab by an electric discharge of a gas mixture and its rotational spectrum was characterized. The radical was also detected in the cold dark cloud TMC-1 using telescope observations. The most likely route to H2CCCN in TMC-1 is the reaction of C + CH3CN.
ASTRONOMY & ASTROPHYSICS
(2023)
Article
Chemistry, Physical
Alexandre Bergantini, Ana Lucia Ferreira de Barros, Naomi Nitahara Toribio, Hermann Rothard, Philippe Boduch, Enio Frota da Silveira
Summary: As of early 2022, only six N-O bond bearing species have been detected in cold molecular clouds and star formation regions. It is still unclear whether the small number of these species found in the interstellar medium is due to limitations in astronomical detection techniques or if N-O bond bearing molecules are indeed rare in these objects. This study aims to better understand the synthesis of N-O bond bearing species in the interstellar medium.
JOURNAL OF PHYSICAL CHEMISTRY A
(2022)
Article
Astronomy & Astrophysics
C. Mejia, A. L. F. de Barros, H. Rothard, P. Boduch, E. F. da Silveira
Summary: Water ices at different temperatures were bombarded with high-energy ions to study their chemical and physical effects. The formation and destruction of hydrogen peroxide and ozone molecules were analyzed and compared with existing literature. The results show that the radiolysis rate of water ice is higher at lower temperatures, while the desorption yield increases at higher temperatures.
MONTHLY NOTICES OF THE ROYAL ASTRONOMICAL SOCIETY
(2022)
Article
Chemistry, Physical
Rajangam Vinodh, Rajendran Suresh Babu, Raji Atchudan, Hee-Je Kim, Moonsuk Yi, Leandro Marques Samyn, Ana Lucia Ferreira de Barros
Summary: This study presents the synthesis of porous NiO nanoparticles through a simple hydrothermal method and demonstrates their excellent electrochemical performance. The unique morphology of NiO plays a crucial role in enabling efficient ion transport, shortening electron and ion pathways, and providing active sites for electrochemical reactions. Moreover, the assembled asymmetric supercapacitor (ASC) composed of NiO-300 and activated carbon (AC) shows outstanding supercapacitive performance.
Review
Chemistry, Multidisciplinary
Rajangam Vinodh, Rajendran Suresh Babu, Sangaraju Sambasivam, Chandu V. V. Muralee Gopi, Salem Alzahmi, Hee-Je Kim, Ana Lucia Ferreira de Barros, Ihab M. Obaidat
Summary: Supercapacitors, with their excellent capacitance and rate efficiency, extended durability, and cheap materials price, are regarded as one of the most promising energy storage devices. The choice of electrode materials is critical for the performance of supercapacitors. The combination of polyaniline (PANI) and metal-organic frameworks (MOFs) as electrode materials shows additional benefits and is predicted to be the next-generation electrode materials for efficient supercapacitors.
Article
Chemistry, Inorganic & Nuclear
Narasimharao Kitchamsetti, D. Narsimulu, Ashok Chinthakuntla, Chidurala Shilpa Chakra, Ana L. F. de Barros
Summary: In this study, ZnCo2O4 nanocages were synthesized using MOF as a template and their photocatalytic performance for the removal of organic pollutants was investigated. The results show that ZnCo2O4 nanocages exhibit remarkable photocatalytic activity for different dye pollutants and have good stability and recyclability.
INORGANIC CHEMISTRY COMMUNICATIONS
(2022)
Article
Chemistry, Physical
B. C. Ferreira, R. Suresh Babu, L. R. B. da Conceicao, H. O. da Cunha, D. M. Sampaio, L. M. Samyn, A. L. F. de Barros
Summary: In this study, natural dyes extracted from the petals of Lantana repens and Solidago canadensis flowers were used to construct dye-sensitized solar cells (DSSCs). The optical, morphological, and surface properties of the extracted dyes were analyzed. The results showed that natural dyes as photosensitizers have certain effects and can potentially be used in large-scale production.
Article
Engineering, Electrical & Electronic
F. M. M. dos Santos, A. M. B. Leite, L. R. B. da Conceicao, Y. Sasikumar, R. Atchudan, M. F. Pinto, R. Suresh Babu, A. L. F. de Barros
Summary: This study prepared a novel dye-sensitized solar cell (DSSC) using natural dyes extracted from Gerbera jamesonii flowers. The characteristics of the extracted dyes were analyzed using UV-Vis spectroscopy and FTIR spectroscopy, while the surface morphology of the photoanodes and photocathodes were examined using AFM and FESEM. The photovoltaic performances of the DSSCs were evaluated, showing that the extracted dyes significantly increased the efficiency of the solar cells.
JOURNAL OF MATERIALS SCIENCE-MATERIALS IN ELECTRONICS
(2022)
Article
Engineering, Chemical
M. Mabaya, R. A. A. Aguiar, H. R. M. Costa, A. L. F. de Barros, J. M. L. Reis, J. P. B. Souza
Summary: Polymeric nanocomposites consisting of organic matrix and inorganic nanoparticles combine the advantages of polymers, such as lightweight and moldability, with the excellent mechanical, thermal, and electrical properties of nanofillers. The addition of nanoparticles has been widely used to enhance mechanical or thermal properties and develop new materials. To improve the bonding properties of adhesive joints, researchers have developed hybrid welding technologies. This paper aims to develop a conductive structural adhesive by adding nanoparticles to the established adhesive, with multiwalled carbon nanotubes showing the best results when added at a concentration of 1.5%.
INTERNATIONAL JOURNAL OF ADHESION AND ADHESIVES
(2023)
Article
Spectroscopy
A. M. B. Leite, H. O. da Cunha, A. F. C. R. Rodrigues, R. Suresh Babu, A. L. F. de Barros
Summary: In this study, natural dyes containing anthocyanin were extracted from three different species of the Chrysanthemum flower family and used as photosensitizers for constructing dye-sensitized solar cells (DSSCs). The performance and efficiency of the solar cells were evaluated, and it was found that the Chrysanthemum Violet (CV) cell had the highest photovoltaic conversion efficiency and open circuit voltage. This suggests that organic solar cells are a viable option for electric energy generation.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2023)
Article
Chemistry, Multidisciplinary
Narasimharao Kitchamsetti, Chidurala Shilpa Chakra, Ana Lucia Ferreira De Barros, Daewon Kim
Summary: The preparation of metal organic frameworks (MOFs) has gained attention due to their exceptional properties. In this study, Ag-MOF nanosheets were synthesized using a solvothermal assisted route and applied as a photocatalyst for the removal of different organic pollutants. Various characterization techniques were used to analyze the composition, optical properties, morphology, and microstructure of the AMOF nanosheets. The results showed that the AMOF nanosheets exhibited significant photocatalytic activity for the degradation of dye pollutants.
Article
Optics
A. L. F. de Barros, A. Bergantini, E. F. da Silveira, S. D. Tozetti, H. Rothard, P. Boduch, A. Domaracka
Summary: This article investigates the radiolysis of a mixture of nitric acid and water at low temperature and high vacuum conditions. The experiments showed the formation of various N-O bearing species after irradiation and provided spectroscopic data for future studies in theoretical, laboratory, and observational settings.
JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS
(2023)
Article
Materials Science, Multidisciplinary
L. M. Samyn, T. S. Lessa, R. Suresh Babu, A. Kalaivani, T. M. Barbosa, A. L. F. de Barros
Summary: In this study, three-dimensional open-framework tunnels based on inorganic metal coordination compounds were successfully synthesized using the co-precipitation method. The prepared nanostructured material, PNHCF-NPs, was characterized using various techniques. PNHCF-NPs were coated on carbon cloth to form PNHCF-NPs@CC and its electrochemical properties were evaluated. The hybrid material exhibited high capacitance, excellent rate performance, and outstanding cyclic stability, making it a promising flexible electrode material for high-performance supercapacitors.
MATERIALS ADVANCES
(2023)
Proceedings Paper
Robotics
Mirella M. de O. Carneiro, Milena F. Pinto, Ana Heloisa de Medeiros, Pedro P. Pedrosa, Ana Lucia F. de Barros
Summary: The practical examples in laboratory classes help students to understand and apply what is learned in theoretical courses. This study proposes the development of an initial prototype to assist students in the robotic field, allowing them to learn the fundamentals of robotics, embedded programming, and signal processing through a simple prototype.
2022 LATIN AMERICAN ROBOTICS SYMPOSIUM (LARS), 2022 BRAZILIAN SYMPOSIUM ON ROBOTICS (SBR), AND 2022 WORKSHOP ON ROBOTICS IN EDUCATION (WRE)
(2022)