Abstract In this work, a high limestone content waste was evaluated as a potential material for CO2 capture. The influence of calcination conditions on the CO2 capture capacity was evaluated using 5 cycles of calcination-hydration-carbonation reactions. A Central Composite Design of Experiments was set using calcination temperatures and time as variables. The response evaluated was the CO2 capture measured by thermogravimetric analysis. The results indicate that both calcination temperature and time influence the CO2 capture capacities in the initial cycles but, after a large number of cycles, the effect becomes less relevant. The optimum calcination temperature did not change significantly between cycles - about 893 °C in the first and 850 °C in the fourth cycle. However, the optimum calcination time decreased from 40.1 min in the first to 22.5 min in the fourth cycle. The maximum CO2 capture capacity declines over the reaction cycles due to the sorbent sintering, which becomes more noticeable. Moreover, the waste used in this work is suitable for separating CO2 from flue gas, achieving more than 0.2 g/g of capture capacity after five cycles.

Abstract The objective of this paper was to use a thermodynamic analysis to find operational conditions that favor the production of hydrogen from steam and oxidative reforming of liquefied petroleum gas (LPG). We also analyzed the performance of a catalyst precursor, LaNiO3, in order to compare the performance of the obtained catalyst with the thermodynamic equilibrium predictions. The results showed that it is possible to produce high concentrations of hydrogen from LPG reforming. The gradual increase of temperature and the use of high water concentrations decrease the production of coke and increase the formation of H2. The reaction of oxidative reforming of LPG was more suitable for the production of hydrogen and lower coke formation. Furthermore the use of an excess of water (H2O/LPG =7.0) and intermediate temperatures (973 K) are the most suitable conditions for the process.

The objective of this study was to estimate thermodynamic data, such as standard enthalpy, entropy and Gibbs free energy changes of reaction and, consequently, chemical equilibrium constants, for a reaction system describing the hydrogen production from Liquefied Petroleum Gas (LPG). The acquisition of those properties was made using computational chemistry methods and the results were compared with experimental data reported in the literature. The reaction system of steam reforming of LPG was reported as a set of seven independent reactions involving the chemical species n-C4H10, C3H8, C2H6, C2H4, CH4, CO2, CO, H2O, H2 and solid carbon. Six computational approaches were used: Density Functional Theory (DFT) employing Becke's three parameter hybrid exchange functional, and the Lee-Yang-Parr correlation functional (B3LYP) using the 6-31G++(d,p) basis set and the composite methods CBS-QB3, Gaussian-1 (G1), Gaussian-2 (G2), Gaussian-3 (G3) and Gaussian-4 (G4). Mole fractions of the system components were also determined between 873.15 and 1173.15 K, at 1 atm and a feed with a stoichiometric amount of water. Results showed that the hybrid functional B3LYP/6-31G++(d,p), G3 and G4 theories were the most appropriated methods to predict the properties of interest. Gaussian-3 and Gaussian-4 theories are expected to be good thermodynamic data predictors and the known efficient prediction of vibrational frequencies by B3LYP is probably the source of the good agreement found in this study. This last methodology is of special interest since it presents low computational cost, which is important when more complex molecular systems are considered.

In this work a kinetic model for the enzymatic conversion of sucrose to glucose and fructose using the free form of the enzyme invertase was studied. The initial rates of conversion of sucrose into glucose and fructose were evaluated for different initial concentrations of sucrose, fructose and glucose. The results of the ?-square test showed that the partially non competitive inhibition model for glucose and for fructose can be used to describe the reaction kinetics with a degree of confidence higher than 99.9%. An analysis of the sum of squares of the residuals for several inhibition models cited in the literature showed that the partially noncompetitive inhibition model is the best one for quantifying the effect of the concentration of glucose and fructose on sucrose hydrolysis. A comparison of a simulation of this model with the experimental results showed that the model can describe well the reaction in a batch reactor using initial concentrations of 600 g/L.