Quick estimation of heats of detonation of aromatic energetic compounds from structural parameters

In this paper, a simple procedure is introduced for a quick and reliable estimation of detonation heats of aromatic energetic compounds without considering heats of formation of energetic compounds. This method does not use any experimental or computed data of energetic materials. The methodology assumes that the heat of detonation of an energetic compound with composition of C(a)H(b)N(c)O(d) can be obtained from the number of nitrogens, ratios of oxygen to carbon and hydrogen to oxygen as well as the contribution of some specific functional groups. There is no need to use any assumed decomposition products to calculate heats of detonation for energetic compounds. Predicted heats of detonation of pure energetic compounds with the product H(2)O in the liquid state for 31 aromatic energetic compounds have a root mean square (rms) of deviation of 0.32 kJ/g from experiment. The new method gives good results with respect to two empirical methods which use measured heats of formation of explosives with two sets of decomposition gases.     

The quantitative risk assessment of a hydrogen generation unit

The safety of hydrogen generation process is a major concern. This paper discusses the quantitative analyzes of the risk imposed on neighborhood from the operation of a hydrogen generator using natural gas reforming process. For this purpose, after hazard identification, the frequency of scenarios was estimated using generic data. Quantitative risk assessment was applied for consequence modeling and risk estimation. The results revealed that, jet fire caused by a full bore rupture in Desulphurization reactor has the highest fatality (26person) and affects the largest area of 5102 m². The lethality radius, maximum radiation and safe distance of this incident were 140 m, 370 kW/m² and 225 m respectively. A full bore rupture in Reformer can lead to the most dangerous flash fire. In this incident the concentration of released material in LFL zone (area of 1483.17 m²) and ½ LEL zone (area of 1970.74 m²) were 61,125 ppm and 40,000 ppm respectively. QRA is a credible method to assess the risks of hydrogen generation process.     

Novel Biodegradable and Biocompatible Poly(3‐hydroxyoctanoate)/Bacterial Cellulose Composites

Novel poly(3‐hydroxyoctanoate), P(3HO), and bacterial cellulose composites have been developed. P(3HO) is hydrophobic in nature whereas bacterial cellulose is extremely hydrophilic in nature. Therefore, homogenized bacterial cellulose has been chemically modified in order to achieve compatibility with the P(3HO) matrix. Modified bacterial cellulose microcrystals and P(3HO) have been physically blended and solvent casted into two‐dimensional composite films. Mechanical characterization shows that the Young's modulus of the P(3HO)/bacterial cellulose composites is significantly higher in comparison to the neat P(3HO) film. The melting temperature (T_m) of the composites is lower while the glass transition temperature (T_g) is higher than the neat P(3HO) film. Also, the composite film has a rougher surface topography as compared to the neat P(3HO) film. A month's in vitro degradation study has been carried out in Dulbeccos modified eagle medium and in phosphate buffer saline. The incorporation of modified bacterial cellulose microcrystal in the P(3HO) film has increased the degradability of the composite film. Finally, in vitro biocompatibility studies using human microvascular endothelial cells established the biocompatibility of the P(3HO)/bacterial cellulose microcrystal films. The cell proliferation was 50–110% higher on the P(3HO)/bacterial cellulose composites as compared to the neat P(3HO) film. Hence, in this study, for the first time, P(3HO)/bacterial cellulose composites have been developed. The addition of bacterial cellulose has resulted in properties that are highly desirable for medical applications including the development of biodegradable stents.     

Functionally-graded shape memory alloy by diffusion annealing of palladium-coated NiTi plates

Diffusion annealing of palladium-coated Ti-Ni plates was performed at temperatures ranging from 900 °C to 1,000 °C, to accomplish a compositional gradient in Ti-rich, Ti-Ni shape memory alloys. The aim of this study was to increase the transformation temperatures and transformation temperature intervals. Palladium diffusion profiles were measured by energy dispersive spectroscopy, and the corresponding approximate diffusion coefficients of the annealed specimens were calculated. The Gaussian solution of Fick’s second law for the one-dimensional lattice diffusion of a tracer was used. The transformation behavior studies were performed by differential scanning calorimetry. It was depicted that annealed specimens show longer transformation intervals compared to the bare alloy. In addition, annealed specimens showed improved shape memory properties that were attributed to the lower amount of Ti₂Ni precipitates in the diffusion layer. The shape memory behaviour of the samples was detected using micro-indentation at room temperature, followed by heating them above the austenite formation temperature to calculate the shape recovery ratio.     

Relationship Between the Electrostatic Sensitivity of Nitramines and Their Molecular Structure

In this paper, a new approach is introduced to predict the electrostatic sensitivity of nitramines on the basis of their molecular structure. The ratio of carbon to oxygen and the existence of two specific structural parameters can be used for the prediction of the electrostatic sensitivity of nitramines. The results are also compared with quantum mechanical computations from [9] so that the new method gives better predictions with respect to the measured data. Electrostatic sensitivities calculated by the new method for two new nitramines CL‐20 [2,4,6,8,10,12‐hexanitro‐2,4,6,8,10,12‐hexaazaisowurtzitane] and TNAZ [1,3,3‐trinitroazatidine] are also close to the experimental data.     

Effects of surfactants on hydrodynamics and mass transfer in a split‐cylinder airlift reactor

Effects of various concentrations (0–5 ppm) of anionic (sodium dodecyl sulfate, SDS) and non‐ionic (Tween‐80 and Triton X‐405) surfactants on gas hold‐up and gas–liquid mass transfer in a split‐cylinder airlift reactor are reported for air–water. Surfactants were found to strongly enhance gas hold‐up. Non‐ionic surfactants were more effective in enhancing gas hold‐up compared to the anionic surfactant SDS. An enhanced gas hold‐up and a visually reduced bubble size in the presence of surfactants implied an enhanced gas–liquid interfacial area for mass transfer. Nevertheless, the overall gas–liquid volumetric mass transfer coefficient was reduced in the presence of surfactants, suggesting that surfactants greatly reduced the true liquid film mass transfer coefficient and this reduction outweighed the interfacial area enhancing effect. Presence of surfactants did not substantially affect the induced liquid circulation rate in the airlift vessel.     

Investigation of molecular interaction between single‐walled carbon nanotubes and conjugated polymers

Single‐walled carbon nanotubes (SWNTs) have unique properties such as high electrical conductivity and high tensile strength. Their composites with polymers have a great role in new sciences such as organic solar cells and ultrastrong lightweight materials. In this article, molecular dynamic simulations with polymer consistent force field are performed to study the interaction between SWNTs and conjugated polymers including poly(2‐methoxy‐5‐(3‐7‐dimethyloctyloxy)‐1,4‐phenylenevinylene) (MDMO‐PPV), poly(3‐hexythiophene) (P3HT), and poly[(9,9′‐dioctylfluorenyl‐2,7‐diyl)‐co‐bis(N,N′‐(4,butylphenyl))bis(N,N′‐phenyl‐1,4‐phenylene)diamine] (PFB). We computed the interaction energy and morphology of polymers adsorbed to the surface of SWNTs was studied by the radius of gyration (Rg). The influence of important factors such as SWNT radius, chirality, and the temperature on the interfacial adhesion of SWNT–polymer and Rg of polymers were studied. We found that the strongest interaction between the SWNTs and these polymers was, first observed for P3HT, then MDMO‐PPV, and finally PFB. Our results showed that the interaction energy is influenced by SWNT radius and the specific monomer structure of the polymers, but the effects of chirality and temperature are very weak. In addition, we found that the temperature, chirality, and radius have not any important effect on the radius of gyration. POLYM. COMPOS.,, 2012. © 2012 Society of Plastics Engineers     

Morphological,mechanical, and thermal characterization of biopolymer composites based on polylactide and nanographite platelets

This work focuses on development and optimization of polylactide (PLA) and nanographite platelets (NGP) based composites to display possible superior mechanical and improved thermal stability. Melt blending and dry mixing methods of fabrication were employed at temperature of 180°C. Different Loading fractions of NGP were incorporated into polymer matrix. Morphological evaluation techniques such as XRD and TEM were applied to determine the degree of dispersion of NGPs into PLA matrix. Mechanical properties were evaluated and correlated to structural morphologies of PLA/NGP composites. Thermal properties of composites were studied to examine possible changes in T_g, T_c, T_m, and percentage crystallinity of these composites. The effect of mixing was also explored through double extrusion of some samples. It was concluded that composites containing 3 wt% NGP showed optimum mechanical performance without any significant changes in the thermal characteristics. POLYM. COMPOS., 2012. © 2012 Society of Plastics Engineers     

Statistical optimization of process conditions for photocatalytic degradation of phenol with immobilization of nano TiO<Subscript>2</Subscript> on perlite granules

Response surface methodology (RSM) using D-optimal design was applied to optimization of photocatalytic degradation of phenol by new composite nano-catalyst (TiO₂/Perlite). Effects of seven factors (initial pH, initial phenol concentration, reaction temperature, UV irradiation time, UV light intensity, catalyst calcination temperature, and dosage of TiO₂/perlite) on phenol conversion efficiency were studied and optimized by using the statistical software MODDE 8.02. On statistical analysis of the results from the experimental studies, the optimum process conditions were as follows: initial pH, 10.7; initial phenol concentration, 0.5 mM; reaction temperature, 27 °C; UV irradiation time, 6.5 h; UV light intensity, 250 W; catalyst calcination temperature, 600 °C; and TiO₂/perlite dosage, 6 g/L. Analysis of variance (ANOVA) showed a high coefficient of determination (R²) of 91.8%.