How Theoretical Simulations Can Address the Structure and Activity of Nanoparticles

Theoretical simulations in the field of heterogeneous catalysis started about two decades ago when the main goal was to understand the activation of small molecules on infinite surfaces. The improvements in the accuracy and the large availability of computers with increasing power have raised the quality of the calculations, the reliability of the results and prompted the interest in their predictions. Such changes have also allowed the study of nanoparticles by the combined investigation of different facets or by taking into account the complete structures. As for the reactivity, theoretical simulations allow the comparison of different synthetic conditions within the same approximation. Consequently, large systematic studies with the same theoretical models can provide databases for properties, structures, prove and disprove hypothetical reaction paths, identify intermediates, and complete the understanding of reaction mechanisms. In some cases, simulations support and give explanations to experiments but new emerging aspects such as the prediction of new properties or the analysis of complex systems are possible. Several challenges are ahead the simulations of reactions on nanoparticles: (i) how to drive the synthesis to achieve the desired architectures and (ii) how to stabilize the active phase under reaction conditions.     

Studies on obtaining of aluminium ammonium calcium phosphates

Aluminium ammonium calcium phosphates were prepared with the use of AlCl₃, CaCO₃, H₃PO₄. The influence of the process parameters (pH 5 ± 3, the molar ratios of Ca²⁺:Al⁺³:PO₄^?3 in the substrates, respectively 0.31:0.62:1; 0.5:0.5:1; 0.72:0.36:1, temperature 40 ± 20 °C) on the phase composition and the product properties was determined. The process parameters that enable to obtain the material with expected physicochemical properties were determined based on the statistical evaluation of the experiments (fractional factorial design at three levels 3^(k?p)27). The phase composition of the obtained samples was studied with the use of XRD analysis. The specific surface area was calculated with the use of S_BET method and the particle size was determined by the laser scanning microscopy. The materials with the molar ratio of Al³⁺/NH₄⁺ and Al³⁺/Ca²⁺ in the range of 0.70–27.93 and 0.47–24.48, respectively, with an absorption oil number of 95–157 g/100 g paraffin oil, the S_BET within 25–118 m²/g, the pore volume within 0.14–0.74 cm³/g and the particle size in the range of 168–285 nm were obtained.     

Functionality of graphene as a result of its heterogenic growth on SiC nanoparticles on the basis of reversible hydrogen storage

This article presents the results from research related to graphene functionality based on the production of spatial structures provided for the reversible storage of hydrogen. The functionality process was conducted during graphene synthesis onto a liquid metallic support, on a single level, using SiC nanoparticles. Within the scope of research it was proved that heterogenic growth of the domains of polycrystalline graphene onto the SiC nanoparticles is possible. These nanoparticles are in-built into the graphene structure constituting the pillars of the spatial structure. Material produced in such a way constitutes the foundation for creating a spatial 3D structure (through the rolling operation), called GraphRoll, for the reversible storage of hydrogen in order to conduct its sorption and de-sorption. So, independently of the theoretical configuration, deviations or a possible exception from the 2D configuration on the silicon carbide/graphene were discussed. These differences resulted from the difference between the crystallographic structures of the analyzed forms as well as the structure determined to decrease tensions within the structure.     

Thermodynamic analysis of afterburning of detonation products in confined explosions

Abstract

In the paper, an attempt is undertaken to apply the thermodynamic theory of closed combustion, proposed by A. K. Oppenheim and co-workers, to analyse the process of afterburning of the detonation products of condensed explosives in a chamber filled with air. The principal assumptions of the theory are presented and the problem of combustion of fuel in a closed volume is formulated. The relations between thermodynamic parameters and fuel consumption are determined from the laws of conservation of volume, mass and energy. These relations are used to estimate the rate and heat effect of afterburning of the detonation products of some explosives in a steel chamber of 150 dm³ volume. The influence of assumed degree of mixing of the combustion products and air on the mean pressure in the chamber is discussed.     

Sensitivity and performance properties of tex explosives

Abstract

Some sensitivity and performance properties of TEX were studied experimentally and theoretically. The TEX sensitivity to electrostatic spark was determined and tests for transportation were performed. The detonation properties, like the critical diameter, detonation pressure and Gurney energy were determined. Moreover, the detonation velocities of TEX-based cast explosives were compared with those of similar NTO-based ones.     

Bond strength of polymer lightweight aggregate concrete

Bond strength, physical, and mechanical properties of lightweight PC were investigated with inclusion of pumice lightweight aggregate in maximum size of 12 mm. As binder material, epoxy resin‐based polymer was used with its hardener. The binder to aggregate ratio was 30% by weight. In addition, steel fibers were added to lightweight PC mixtures in ratio of 0, 0.5, and 1%. After lightweight PC mixture was prepared, it was poured in the molds with different type of steel‐bars in size of 100 × 100 × 100 mm³. The steel‐bars centered in the cubic molds, and they were in size of Ø12, Ø14, and Ø16. The specimens were cured at 60°C for 2 h. On the hardened polymer lightweight concrete (PLC), pull‐out test for bond strength and compressive strength tests were performed. Moreover, ultrasonic pulse velocity, water absorption by weight, specific porosity, and density experiments were carried out. The relation between physical and mechanical properties showed that PLCs become more durable when using ratio of steel fibers. POLYM. COMPOS., 34:2125–2132, 2013. © 2013 Society of Plastics Engineers     

The Usefulness of Intermediate Products of Plum Processing for Alcoholic Fermentation and Chemical Composition of the Obtained Distillates

In this study, an evaluation of intermediate products of plum processing as potential raw materials for distillates production was performed. Effects of composition of mashes on ethanol yield, chemical composition and taste, and flavor of the obtained spirits were determined. The obtained results showed that spontaneous fermentations of the tested products of plum processing with native microflora of raisins resulted in lower ethanol yields, compared to the ones fermented with wine yeast Saccharomyces bayanus. The supplementation of mashes with 120 g/L of sucrose caused an increase in ethanol contents from 6.2 ± 0.2 ÷ 6.5 ± 0.2% v/v in reference mashes (without sucrose addition, fermented with S. bayanus) to ca. 10.3 ± 0.3% v/v, where its highest yields amounted to 94.7 ± 2.9 ÷ 95.6 ± 2.9% of theoretical capacity, without negative changes in raw material originality of distillates. The concentrations of volatile compounds in the obtained distillates exceeding 2000 mg/L alcohol 100% v/v and low content of methanol and hydrocyanic acid, as well as their good taste and aroma make the examined products of plum processing be very attractive raw materials for the plum distillates production.     

Biodegradability evaluation of wastewaters from malt and beer production

This study reports results of respirometric measurements of activated sludge biodegrading the substrate in wastewater originating from the following brewery plant production departments: malt house, brewhouse, fermentation house and racking house. The process was conducted at two temperatures: 10 and 20°C with activated sludge adapted to brewery wastewaters. The loading of activated sludge reached 0.25 g chemical oxygen demand per gram dry matter per day, which assured complete degradation of organic matter. The physicochemical characteristics of the wastewaters are provided. The study demonstrates a correlation between the site of wastewater generation, the specific character of a unitary technological process and the quality of the wastewater discharged to the sewage system, including biodegradability. Despite significant differences in the quality of the wastewaters, they were characterized by high biodegradability at a temperature of 10 and 20°C and by the C:N:P ratio being beneficial for biological treatment, irrespective of their source of origin. Copyright © 2013 The Institute of Brewing & Distilling     

Non-stationary drying of carrot: Effect on product quality

This paper presents the results of studies concerning the quality of food materials like vegetables subjected to convective drying in non-stationary conditions. The effect of different frequencies and amplitudes of the periodically changeable drying air temperature on the quality of dried carrot (Daucus carota L.) has been investigated. The indicators of the quality such as the color change, the water activity and the retention of β-carotene were analyzed. The slices of carrot root were used as the material for experimental tests. It has been shown that the non-stationary drying carried out in a prescribed variable air temperature significantly minimized the unfavorable effects in color changes, β-carotene degradation, and decay phenomena.