Dft theoretical study of energetic nitrogen-rich C4N6H8-n(NO2)n derivatives

Density functional theory (DFT) calculations at the B3LYP/6-31G** theoretical level were performed for a series of guanidine-fused bicyclic skeleton derivatives C4N6H8-n(NO2)n (n = 1 - 6). The heats of formation (HOFs) were calculated by isodesmic reactions, and the detonation properties were evaluated using the Kamlet - Jacobs equations. The bond dissociation energies were also analyzed to investigate the thermal stability and sensitivity of the compounds. The results show that all of the derivatives have high positive HOFs, compound G has the highest theoretical density, and compound F1 has the highest detonation velocity and detonation pressure. Considering both the detonation properties and thermal stabilities, compounds D1 and D4 (3 nitro substituents), E1 - E6 (4 nitro substituents), and G (6 nitro substituents) can be regarded as potential candidates for high-energy density materials.

Method for determining the photocatalytic potential of portland cement mortar containing TiO2 for decomposing the pollutant nitrogen monoxide

Photocatalytic materials can minimize atmospheric pollution by decomposing certain organic and inorganic pollutants using sunlight as an energy source. In this paper, the development of a methodology to measure the photocatalytic potential of mortar containing TiO2 nanoparticles is reported. The results indicate that up to 40% of NOx can be degraded by Portland cement mortar containing 30-50% of TiO2, which validates the method developed for evaluating the photocatalytic potential of materials.

Uptake and translocation of nitrogen, phosphorus and calcium in soybean infected with Meloidogyne incognita and M. javanica

Two soybean (Glycine max) cultivars were used in this study, Ocepar 4, rated as moderately resistant to Meloidogyne incognita race 3 but susceptible to M. javanica, and 'BR 16', susceptible to both nematodes. The effect of nematodes infection on the uptake and transport of N, P and Ca to the shoot was studied in plants growing in a split root system. The upper half was inoculated with 0, 3,000, 9,000 or 27,000 eggs/plant while the lower half received 15N, 32P or 45Ca. Infected plants showed an increase of root but a decrease of shoot mass with increasing inoculum levels. In general, total endogenous nutrients increased in the roots and tended to decrease in the shoots with increasing inoculum levels. When concentrations were calculated, there was an increase in the three nutrients in the roots, and an increase of Ca but no significant variation of N and P was observed in the shoots. The total amount of 15N in the roots increased at the highest inoculum levels but 32P and 45Ca decreased. In the shoots there was a reduction of 32P and 45Ca. The specific concentrations of the labelled nutrients (abundance or radioactivity/tissue mass) also showed a decrease of 32P and 45Ca in the shoots and roots of infected plants and an increase of 15N in the shoots. Considering that overall nutrient concentrations reflect cumulative nutrient uptake and the data from labelled elements gave information at a specific moment of the infection, thus nematodes do interfere with nutrient uptake and translocation.

Basicities of primary arylamines and calculated amine nitrogen electronic charges

Mülliken charges on nitrogen atoms were calculated for several arylamines, utilizing the AM1 Quantum Chemistry method, relating their values to experimental amine pKa . Direct relation between pKa and nitrogen charges was found. The amines energies of protonation, calculated by the same method, also correlate directly with these charges.

Supersaturation-controlled crystallization

Identification of product requirements and quality, together with the management of production are key issues in chemical engineering. Quality control of crystalline products is part of the quality of many industrially manufactured products like paper, paintings, medicines and fertilizers. In most crystallization cases, quality is described with the size, polymorph, shape and purity of the crystal. The chemical composition, hydrodynamics and driving force, together with the operating temperature are in a key position when the properties of a crystalline product are controlled with the crystallization process. This study concentrates on managing the identified properties of a crystalline product with the control of a driving force. The controlling of the driving force can be based on the change of solubility or the change of concentration. Solubility can be changed with temperature, pressure and an antisolvent. The concentration of crystallizing compound, the solute can be changed with the evaporation of the solvent and with the addition of a reagent. The present study focuses on reagent addition and temperature change as methods of changing the level of the driving force. Three control structures for direct control of supersaturation are built, one for cooling crystallization and two for reactive crystallization. Closed loop feedback control structures are based on the measurement of the solute concentration with attenuated total reflection - Fourier transform infrared spectrometer. The details of the reagent feed are analyzed with experimental studies and with results of computational fluid dynamic simulations of the inert particle pulse in the premixer and inert particle injection to the mixing tank. Nucleation in conditions of controlled reactive crystallization is analyzed with Nielsen’s equation of homogeneous nucleation. The resulting control systems, based on regulation of supersaturation, can be used to produce the desired polymorph of an organic product. The polymorph composition of product crystals is controlled repeatably with the decision of a set value of supersaturation level.

Physiological cost of induced resistance in cotton plants at different nitrogen levels

Resistance induction through the use of chemical inducers often results in physiological costs to the plant. In this study, induced resistance in cotton plants was evaluated with regard to physiological costs in a cultivar susceptible to Colletotrichum gossypii var. cephalosporioides (CNPA GO 2002 - 7997). Plants were cultivated in substrates with two levels of nitrogen and received two applications of acibenzolar-S-methyl (ASM), jasmonic acid (JA) and Agro-Mos® (AM) disease resistance inducers. Plant height (H), internodal length (IL), shoot fresh weight (SFW), root fresh weight (RFW), shoot dry weight (SDW) and root dry weight (RDW) were evaluated. The activity of the phenylalanine ammonia lyase (PAL) and peroxidase (POX) was also determined. The plants treated with ASM presented high physiological costs with an accentuated reduction in H, SFW and SDW, whereas those treated with JA exhibited a significant increase in SDW, and did not significantly differ from H and IL. In the potting mix supplemented with nitrogen, all inducers differed from the control treatment regarding to internodal length, whereas only ASM and AM presented a significant difference between one another in the potting mix without the addition of nitrogen. Significant correlations (P=0.05) were found for most of the variables analyzed, with greater correlations observed between SFW and SDW (0.94); IL and H (0.74); SFW and H (0.70); and SDW and H (0.70). ASM induced the least amount of PAL activity, significantly differing from the remaining treatments. Greater POX activity was observed in ASM, which significantly differed from the control. AM and JA, however, presented lower activity than the control with regard to these enzymes, and it was not possible to confirm induction resistance in these two treatments.

Effect of the application of different water depths and nitrogen and potassium doses on quality of Tanzania grass

The objective of this study was to evaluate the effects of the application of different water depths and nitrogen and potassium doses in the quality of Tanzania grass, in the southern of the state of Tocantins. The experiment was conducted on strips of traditional sprinklers, and used, as treatments, a mixture of fertilizer combinations of N and K2O always in the ratio of 1 N:0.8 K2O. This study determined throughout the experiment: plant height (PH), the crude protein (CP) and neutral detergent fiber (NDF). The highest plant height obtained was 132.4 cm, with a fertilizer dose of 691.71 kg ha-1 in the proportion of N:0.8 K2O, in other words, 384.28 kg ha-1 of N and 307.43 kg ha-1 of K2O, and water depth of 80% of the ETc. The highest crude protein content was 12.2%, with the fertilizer dose application of 700 kg ha-1 yr-1 in the proportion of 1 N to 0.8 of K2O, in other words, 388.89 kg ha-1 of N and 311.11 kg ha-1 of K2O and absence of irrigation. The lowest level of neutral detergent fiber was 60.7% with the application of the smallest dose of fertilizer and highest water depth. It was concluded in this study that there was an increase in plant height by increasing the fertilizer dose and water depth. The crude protein content increased 5.4% in the dry season, by increasing the fertilizer dose and water depth. In the dry season, there was an increase of NDF content by 4.5% by increasing the application of fertilizer and water depth.

Nitrogen fertilization by deep-bedding swine production and its effects on the properties of a Quartzarenic Neosol

The objective of this study was to evaluate the effects of the nitrogen fertilization in the form of swine deep bed in the properties of a quartz-sand neosol. The organic compound used was the deep bed made with rice hulls, from a commercial swine finishing system farm. Deep bed samples have been collected at various points in the installation in order to obtain a representative composite sample which has been fractionated in a 2.0 mm sieve and submitted to a 50-day maturation period. Then, agronomic value analyses were done. The experimental design was completely randomized. The treatments consisted of 0; 75; 150 and 300 mg dm-3 of N doses of deep bed as well as an additional treatment with ammonium sulfate at a 150 mg dm-3 of N. The experimental period in the greenhouse was 45 days, where the soil was cultivated with maize. After the experiment completion, further soil properties analyses were done. From the results, it was noted that the organic fertilization with deep bed provided a significant increase in the levels of potassium, in the sum of the bases, in the effective CEC, in the CEC at pH 7.0 and in the percentage of saturation.