O QUÍMICO E O MEIO AMBIENTE: ASPECTOS HISTÓRICOS E AS CONTRIBUIÇÕES DO ENSINO DE GESTÃO AMBIENTAL

CHEMICALS AND THE ENVIRONMENT: HISTORICAL ASPECTS AND THE CONTRIBUTIONS OF ENVIRONMENTAL MANAGEMENT TEACHING. Global environmental issues have gained strength since the 1960 decade and the relationship between the chemical industry and the environment has become increasingly tight since then. In this sense, environmental management has gained more space making organizations think strategically about their business and the possible impacts that they can promote on the environment. The present paper shows two brief timelines: the history of the chemical industry and the important events for environmental issues. In addition, it reports an investigation into the insertion of the discipline of environmental management in curricular matrices of institutions in Paraná and didactic experiments carried out at the State University of Ponta Grossa: simulation of environmental audit and analysis of the environmental management of the chemistry teaching laboratories of that institution a from the survey of environmental aspects and impacts and the elaboration of the environmental risk index. Finally, a questionnaire is shown with the graduates who took the discipline and how they perceive the importance of it in professional life. The reflection on social and environmental responsibility is extremely important for sustainable development and the chemist has a leading role in this path.

SÍNTESE DE NOVOS 1,2,3-TRIAZÓIS INSPIRADOS NO SRPIN340 E AVALIAÇÃO DE SEUS EFEITOS EM LINHAGEM CELULAR DE GLIOBLASTOMA HUMANO

SYNTHESIS OF NOVEL 1,2,3-TRIAZOLES INSPIRED ON THE SRPIN340 AND EVALUATION OF THEIR EFFECTS ON HUMAN GLIOBLASTOMA CELL LINE. It is herein described the synthesis of a series of thirty novel 1,2,3-triazole1,4-disubstituted compounds inspired on the known SRPKs inhibitor N-(2-(piperidin-1-yl)-5-(trifluoromethyl)phenyl)isonicotinamide (SRPIN340) and biological evaluation of them against human glioblastoma multiforme cell line U87MG. Starting with 1-fluoro2-nitro-4- (trifluoromethyl)benzene (1), the substances were prepared via a five-step synthetic route. The crucial step corresponded to the copper-catalyzed cycloaddition reaction between trifluoromethyl phenyl azides and different alkynes. In general, the compounds were obtained with good yields and they were characterized utilizing spectroscopic (IR and NMR) and spectrometric (HRMS) techniques. The evaluation of the synthesized compounds at three different treatment time (24 h, 48 h, and 72 h) and concentrations (50, 100, and 150 µmol L-1) revealed that five derivatives were capable of reducing cell viability by 50% after 72 h of treatment at the highest concentration. On the contrary, three derivatives significantly increased cell viability being this effect more pronounced after 48 h of treatment. In this regard, it stands out the compound 2-((1-(2-morpholino-5-(trifluoromethyl)phenyl)-1H-1,2,3-triazol4-yl)methyl)isoindoline-1,3-dione (7) which increased cell viability in approximately 300% after 48 h of treatment at 100 µmol L-1. The substances that increased cell viaiblity present as common structural features the presence of a saturated nitrogen-containing six-membered ring and carbonylated fragments.

THEORETICAL INVESTIGATION OF THE EFFECT OF CONJUATION OF THIOPHENE RINGS ON THE CHARGE TRANSPORT OF THIENOCORONENE DERIVATIVES

Based on density functional theory, quantum chemical calculations of the charge-transport rates were performed for five disc-shaped coronene derivatives with varying numbers of fused thiophene rings, using different basis sets 6-31+G(d) and 6-311++G(d,p), hybrid functionals (B3LYP, M06-2X, CAM-B3LYP, WB97XD, M08-HX), and a dispersion-corrected hybrid functional (M06-2X+D3). Our results indicate that increasing the basis set and adding diffusion and polarisation functions had little effect on the molecular reorganisation energy, charge-transport matrix element t, and charge carrier mobility μ. The charge carrier mobility calculated using B3LYP were relatively large, whereas the results calculated using CAM-B3LYP and WB97XD were similar. Among the five coronene derivatives, molecule b with one thiophene ring could be candidates for a n-type organic semiconductor, and molecule c with two thiophene rings can be designed as a p-type semiconductor.

OXIGÊNIO NO CONTEXTO DA COVID-19: O QUE SABEMOS SOBRE A MOLÉCULA QUE RESPIRAMOS E O PAPEL CENTRAL DA QUÍMICA

OXYGEN IN THE COVID-19 CONTEXT: WHAT WE KNOW ABOUT THE MOLECULE WE BREATHE AND THE CENTRAL ROLE OF CHEMISTRY. In this work, the role of chemistry in the coronavirus disease 2019 (COVID-19) pandemic is highlighted through the medical oxygen supply crises in Brazil, as an example of oxygen utility in health. Starting from oxygen chemical characterization, the oxygen cycle in nature is discussed to show how oxygen is formed through photosynthesis, followed by the description of the industrial oxygen production from atmospheric air, including physical-chemical aspects. The use of medical oxygen concentrator is presented and how this device works from the chemical point of view. Besides, the noninvasive and painless oximetry is described in terms of how oxygen saturation level in blood is measured using LED - light emitting diode.

STUDY ON THE OPTIMIZATION FOR THE SIZE OF FUEL CELL FLOW FIELD UNDER INADEQUATE AIR SUPPLY CONDITION

In this paper, the influence of the optimization for flow field size on the proton exchange membrane fuel cell (PEMFC) performance under the inadequate air supply of cathode was studied based on the three-dimensional, steady-state, and constant temperature PEMFC monomer model. Additionally, the effect of the optimization for hybrid factors, including length, width, depth and width-depth, on the PEMFC performance was also investigated. The results showed that the optimization of the flow field size can improve the performance of the PEMFC and ensure that it is close to the level under the normal gas supply.

AVALIAÇÃO DA ESTRUTURA ELETRÔNICA DA FASE MONOCLINICA DO ÓXIDO DE NIÓBIO COM BASE NO USO DE DIFERENTES FUNCIONAIS DE DENSIDADE

ASSESSMENT OF THE ELECTRONIC STRUCTURE OF THE MONOCLINIC PHASE OF NIOBIUM OXIDE BASED ON THE USE OF DIFFERENT DENSITY FUNCTIONALS. Niobium oxides, Nb2O5, are considered semiconductor materials with very attractive physical and chemical properties for applications in many areas, such as catalysis, sensors, medical, aerospace, etc. Especially, the characterization of Nb2O5-based nanostructures with monoclinic structure has received much attention in recent years. However, despite the great importance of this system, some of its fundamentals properties are still not fully understood. Hence, this work aims to apply the theoretical methodologies through Density Functional Theory (DFT) calculations in periodic models based on the use of different density functionals (like B1WC, B3PW, B3LYP, PBE0, PBESOL0, SOGGAXC, and WC1LYP) to investigate the physical and chemical properties of the monoclinic structure of Nb2O5. The band structures, energy bandgap, density of state, and vibrational properties, as well as order-disorder effects on the monoclinic structure of Nb2O5 are investigated in this study. Our theoretical results show a better agreement with experimental data for the B3LYP functional and hence lead to new perspectives on the deeper physicochemical understanding of the monoclinic Nb2O5. From these computational tools, it is possible to unravel the relations between structure and properties, which may contribute to the future development of new devices and applications based on these materials.

PLANEJAMENTO DE MISTURAS E VISUALIZAÇÃO DA REGIÃO ÓTIMA COM PLANILHAS NO EXCEL: UM TUTORIAL

MIXTURE DESIGN AND OPTIMUM REGION VISUALIZATION WITH SPREADSHEETS AT EXCEL: A TUTORIAL. This tutorial shows how to perform the data treatment for mixture design with two and multiple responses. Two data sets from the literature were used to exemplify the calculations. A template in Excel was proposed to prepare contour plot and response surface to visualize the optimum region of the mixture, which usually is made with commercial computational programs. The desirability function was used in example 2 (optimization of 5 responses simultaneously), and a code also available for download was proposed. Besides, 21 videos were prepared to show all the details for the readers and, it is available on YouTube. With this tutorial, it is possible to learn in a practical fashion how to handle the data from mixture design and, the authors hope to contribute with the researchers in this area

AVALIAÇÃO ANALÍTICA DE ANALISADOR DE COMBUSTÍVEL COMERCIAL NO CONTROLE DE QUALIDADE DE ETANOL E GASOLINA COMUM

ANALYTICAL EVALUATION OF COMMERCIAL FUEL ANALYZER IN GASOLINE AND ETHANOL FUEL QUALITY CONTROL. Brazilian news media is full of examples about fuels out of the compliances and needs to control fuel quality. This work proposed an analytical validation of a commercial near infrared photometer (Xerloq, Tech Chrom Analytical Instruments, Brazil) able to identify percentage of ethanol in fuels comparing with NBR standards. Four procedures were selected: analysis of ethanol percentage in gasoline type C samples comparing with standard method ABNT 13992; analysis of ethanol percentage in fuel ethanol samples comparing with standard method ABNT 5992; linearity correlation and selectivity of standard solution analysis. Comparisons between the photometer and standards measurements were to determine the accuracy and precision of the device which presented a little variation from the norm (ER < 1.3%, sR < 0.4%). With regard to the test for linearity, Ethanol:water mixtures was analyzed with R-squared larger than 0.999 with RMSEV less than 1%. On selectivity tests, Gasoline:Ethanol:water and Methanol:Ethanol:water mixtures were measured with bias error not exceeding 5% for regulated samples. In conclusion, this fuel analyzer can be used to analyze ethanol content in Brazilian fuels with similar results comparing with classical standard volumetric and glass densimeter analysis and may indicate adulteration gasoline and ethanol samples by anomalous data.

ALTERNATIVES FOR THE PRODUCTION OF LEVULINIC ACID OBTAINED FROM BIOMASS

Levulinic acid is a reactive polar organic compound deemed as a building block for several products with relevant applications, replacing traditional substances in the petrochemical industry. Considered a platform molecule, levulinic acid is industrially produced from the acid hydrolysis of biomass – mainly plant-based – using hydrochloric or sulfuric acid in homogenous catalysis. However, considering the World Market for levulinic acid is expected to reach US$ 71.9 million in 2027, growing annually at 14.1%, and its applications in agriculture, pharmaceuticals, plasticizers, cosmetics, and food additives, the development of alternative production processes is sought. Hence, a survey was performed on publications considering the alternatives for biomass-based levulinic acid production processes: I) alternative homogenous catalysts to avoid using noble materials in the reactor; II) heterogeneous catalysis to facilitate and reduce the catalyst’s separation and recovery costs; III) ionic liquids, exploiting their high solvency, stability, and catalytic capacity. Additionally, biomass alternatives for obtaining levulinic acid are presented, showing that other agricultural residues and animal biomass options are being considered, targeting process flexibilization while reducing costs and producing derivatives at more competitive prices. Thus, it can be stated that levulinic acid is an important platform molecule for biorefineries’ economics, replacing fossil fuels with renewable raw materials.

CONTRIBUIÇÕES À FORMAÇÃO DE PROFESSORES DE QUÍMICA PARA ATUAÇÃO EM ESPAÇO DE EDUCAÇÃO NÃO FORMAL: QUADRO ANALÍTICO COMO FACILITADOR DA AVALIAÇÃO

CONTRIBUTIONS TO CHEMISTRY TEACHER EDUCATION FOR ACTION IN NON-FORMAL EDUCATIONAL SETTING: ANALYTICAL FRAMEWORK AS AN EVALUATION FACILITATOR. This work presents an analytical framework focusing on the evaluation of contributions of formative actions to teaching practice. It consists of thirteen indicators, distributed into four levels, The framework was developed from analyzing participants’ final assignment, who attended a Specialization Course in Teaching Methodology in Natural Sciences, offered in a non-formal education setting. Potentialities and limitations related to the teacher education framework are discussed, as well as its application in the context of teaching chemistry.