Navegando por Assunto "Thermodynamic properties"

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Acesso aberto (Open Access)
Determinação de parâmetros de transferência de massa e de propriedades termodinâmicas na secagem curcuma longa L. usando a técnica de refractance window
(Universidade Federal do Pará, 2020-12-01) CUNHA, Natasha; RODRIGUES, Antonio Manoel da Cruz; http://lattes.cnpq.br/7524720020580309
The Curcuma Longa L. rhizomes (CL) presents a significant amount of starchy, lipids, vitamins, minerals and important bioactive compounds. The CL is an aromatic spice with natural dye action. However, these rhizomes are perishable, requiring dehydration treatment. The drying by Refractance Window (RW) is a very effective technique in the dehydration process. As far as we know, no information about dehydration or parameters prediction of mass transfer and thermodynamics of CL using this technique is available in literature. Thus, this study had as objective to determinate mass transfer parameters and thermodynamics properties that control the dehydration process of the Curcuma Longa L. by Refractance Window in different temperatures. (70, 80, 90° C), through applicability of the analytical model developed by Dincer e Dost (1995). It was observed that the dehydration process of the samples occurred in a small period. The unity content in natura was 80.71±1.12% (b.u) and of the dry product varied from 20.81 to 17.34% (b.u). The CL samples submitted to drying with exhaustion obtained a small influence on the drying fees when compared to the samples with no exhaustion. According to the model of Dincer & Dost, diffusivity of moisture varied from 5.21 × 107 m².s-1 to 12.89 × 107m².s-1 without exhaustion and 7.89 × 107 m².s-1 a 19.67 × 107m².s-1 with exhaustion and the mass transfer coefficient varied in the range of 9.79 × 105 to 6.73 × 105 m.s-1 without the exhaustion and 8.86 × 105 a 0.51 × 105 m.s-1 with exhaustion. All the entropy values (ΔS) obtained related to the drying of the CL by RW were negative (ΔS < 0). The study showed that the exhaustion system had a small influence on the mass transfer flee during the drying of the CL sample. The thermodynamics properties pointed to a nom spontaneous process with positive values of enthalpy and free energy of Gibbs, and negative values of entropy.
Acesso aberto (Open Access)
. Predição das propriedades termodinâmicas do biodiesel e diesel comum, suas blendas e efeitos de aditivos via teoria do funcional da densidade e ensemble canônico.
(Universidade Federal do Pará, 2019-11-08) ROCHA, Adriano Santos da; CHAVES NETO, Antonio Maia de Jesus; http://lattes.cnpq.br/3507474637884699
In this study, we analyzed the thermodynamic properties of soy biodiesel, the most widely used biodiesel source among the world's largest consumers, and rapeseed biodiesel, a source with significant employment in the European Union and biodiesel additives. Also, the study of ordinary diesel was carried out to simulate the situations in which this fuel is in mixtures with different concentrations of biodiesel blends. The objective of this work is to study the thermodynamic properties of the fuels mentioned. Based, where possible, on experimental results to validate the expansion of theoretical results and point out the most appropriate methodology for this type of approach. To this end, computational simulations were carried out with theoretical support in the Density Functional Theory combined with the canonical ensemble model. The functional used in the simulations was type B3LYP with bases 6-31 + (d) and 6-311 + g (d), in addition to the composite method CBS-QB3. The calculated enthalpy values are higher in the biofuels in relation to diesel and the same happened with Entropy. When we analyze the change of Gibbs Free Energy, the largest variations were noted for biofuels. The coefficient of adiabatic expansion revealed lower degrees of freedom until 400 K temperature in both types of biodiesel, from that point all fuels have the same behavior for this property. The lowest relative error was found with the B3LYP/6-311 +g(d) method, with a value of 0.15% for the combustion of ordinary diesel. In relation to biofuels, the same method provided 0.48% relative error in the combustion of rapeseed biodiesel as the best result. Regarding the effects of temperature on these fuels, the results showed that both types of biodiesel are less susceptible to heating than ordinary diesel at all calculated points, always requiring more energy to raise their temperature. The results in the additives showed that the antioxidant pyrogallol that most interferes in the biodiesel properties.
Acesso aberto (Open Access)
Teoria do funcional de densidade aplicada a reatividade química de combustíveis e biocombustíveis na fase gasosa: gasolina, etanol e gasolina-etanol
(Universidade Federal do Pará, 2015-03-10) GOMES NETO, Abel Ferreira; CHAVES NETO, Antonio Maia de Jesus; http://lattes.cnpq.br/3507474637884699; MACHADO, Nelio Teixeira; http://lattes.cnpq.br/5698208558551065
We performed a theoretical study using the Density Functional Theory, with the B3LYP functional and the basis set 6-311 ++ g (d,p) to calculate thermodynamic properties of the following fuels and biofuels: gasoline, ethanol and gasoline-ethanol mixture, all in gas phase. The simulations were performed using the Gaussian 09W and Hyperchem 7.5 softwares and allowed obtaining fuel properties, witch, were calculated from the weighted average for the properties to each of its major components, considering the mass fractions of components of two kinds of gasoline, a Standard kind and other commercial Regular. The simulations were performed at various temperatures in the range 0.5K - 1500K and under pressure of 1 atm, using continuous polarizable model to simulate solvated systems with each component. Conformational search, optimization and frequency calculations (Raman and Infrared) were simulated were performed, where, was possible obtain physical quantities associated with the chemical reactivity and the calorific value of the fuel during injection phase in combustion chamber. It was also possible to prove and quantify some relevant characteristics of the fuels, such as, The high antiknock potential of ethanol when it is compared to the gasoline, as well as the influence caused for the ethanol when blended with gasoline. These comparisons were made from the study of thermodynamic potentials (internal energy, enthalpy and Gibbs free energy) obtained during the simulations. In addition to these properties, were calculated the rate-change of Gibbs free energy in relation to temperature, specific heat at constant pressure and entropy of major components. This methodology has been reproduced using the PM3 and PM6 semi-empirical computational methods with the purpose of comparing its accuracy and computational cost to the study fuels, to results obtained from the B3LYP functional. We found that semi-empirical methods can generate results with a good precision for calculations of thermodynamic properties of major components, as such as, functional B3LYP showed, but with a computational cost far lower enabling this work presents itself as a methodology quite effective for the thermodynamic characterization of fuels and biofuels in the gas phase, when they are injected into the combustion chamber.