Probing Aromaticity of Borozene Through Optical and Dielectric Response: A Theoretical Study

In this work, we report electronic structure calculations aimed at computing the linear optical absorption spectrum and static dipole polarizablity of a newly proposed boron-based planar aromatic compound borozene (B ₁₂ H ₆). For the purpose, we use the semiempirical INDO model Hamiltonian, accompanied by large-scale correlation calculations using the multi-reference singles-doubles configuration-interaction (MRSDCI) approach. We present detailed predictions about the energetics, polarization properties, and the nature of many-particle states contributing to various peaks in the linear absorption spectrum. Our results can be used to characterize this material in future optical absorption experiments. We also argue that one can deduce the aromaticity of the cluster from the optical absorption and static polarizability results.     

Profile Prediction and Fabrication of Wet-Etched Gold Nanostructures for Localized Surface Plasmon Resonance

Dispersed nanosphere lithography can be employed to fabricate gold nanostructures for localized surface plasmon resonance, in which the gold film evaporated on the nanospheres is anisotropically dry etched to obtain gold nanostructures. This paper reports that by wet etching of the gold film, various kinds of gold nanostructures can be fabricated in a cost-effective way. The shape of the nanostructures is predicted by profile simulation, and the localized surface plasmon resonance spectrum is observed to be shifting its extinction peak with the etching time.     

Facile Synthesis and Tensile Behavior of TiO<Subscript>2</Subscript> One-Dimensional Nanostructures

High-yield synthesis of TiO₂ one-dimensional (1D) nanostructures was realized by a simple annealing of Ni-coated Ti grids in an argon atmosphere at 950 °C and 760 torr. The as-synthesized 1D nanostructures were single crystalline rutile TiO₂ with the preferred growth direction close to [210]. The growth of these nanostructures was enhanced by using catalytic materials, higher reaction temperature, and longer reaction time. Nanoscale tensile testing performed on individual 1D nanostructures showed that the nanostructures appeared to fracture in a brittle manner. The measured Young’s modulus and fracture strength are ~56.3 and 1.4 GPa, respectively.     

Regeneration of Fe<Subscript>2</Subscript>O<Subscript>3</Subscript>-based high-temperature coal gas desulfurization sorbent in atmosphere with sulfur dioxide

Regeneration of a high-temperature coal gas desulfurization sorbent is a key technology in its industrial applications. A Fe₂O₃-based high-temperature coal gas desulfurizer was prepared using red mud from steel factory. The influences of regeneration temperature, space velocity and regeneration gas concentration in SO₂ atmosphere on regeneration performances of the desulfurization sorbent were tested in a fixed bed reactor. The changes of phase and the composition of the Fe₂O₃-based high-temperature coal gas desulfurization sorbent before and after regeneration were examined by X-ray diffraction (XRD) and X-ray Photoelectron spectroscopy(XPS), and the changes of pore structure were characterized by the mercury intrusion method. The results show that the major products are Fe₃O₄ and elemental sulfur; the influences of regeneration temperature, space velocity and SO₂ concentration in inlet on regeneration performances and the changes of pore structure of the desulfurization sorbent before and after regeneration are visible. The desulfurization sorbent cannot be regenerated at 500°C in SO₂ atmosphere. Within the range of 600°C–800°C, the time of regeneration becomes shorter, and the regeneration conversion increases as the temperature rises. The time of regeneration also becomes shorter, and the elemental sulfur content of tail gas increases as the SO₂ concentration in inlet is increased. The increase in space velocity enhances the reactive course; the best VSP is 6000 h^?1 for regeneration conversion. At 800°C, 20 vol-% SO₂ and 6000 h^?1, the regeneration conversion can reach nearly to 90%.     

Influence of Vegetable Oils on Micellization of Lutein in a Simulated Digestion Model

Lutein and zeaxanthin are selectively accumulated in the macula of the retina, yet their bioavailability is influenced by various dietary factors. Insights regarding the effects of dietary lipids on lutein micellization that is available for absorption are limited. This study investigated the influence of vegetable oils on the relative efficiency of lutein micellization using in vitro digestion procedure. Lutein dispersed in either olive oil (OO), corn oil (CO), soybean oil (SBO), sunflower oil (SFO), groundnut oil (GNO), rice bran oil (RBO) or palm oil (PO) was subjected to simulated gastric and small intestinal digestion. Results showed that the efficiency of micellization of lutein dispersed in olive oil exceeds the other vegetable oils. The percent lutein micellization was in the order of OO > GNO > RBO > SFO > CO > SBO > PO. In comparison, the values for OO were higher than GNO (11%), RBO (18.3%), SFO (19%), CO (21.7%), SBO (30.5%) and PO (35.2%), respectively. These results suggest that OO rich in oleic acid may favor the incorporation of lutein into micelles at the intestinal level. To conclude, the type of vegetable oil in which carotenoids are dispersed is important to achieve an enhanced bioavailable lutein. The correlation between the micellizable lutein and fatty acid composition of vegetable oils are discussed.     

Determination of Acid Number of Biodiesel and Biodiesel Blends

Due to an increase in the commercial use of biodiesel and biodiesel blends, both ASTM D 6751 and EN 14214 include the acid number (AN) as an important quality parameter. It was found that determination of AN of biodiesel and biodiesel blends using the ASTM D 974 results in large values of repeatability (up to 73.41%) and larger percentage error (up to 42.88%). Therefore, ASTM D 974 has been modified using a lower concentration of base (0.02 M KOH instead of 0.1 M KOH) as well as reducing the amount of toxic titration solvent from 100 mL to only 10 mL. This makes the modified ASTM D 974 as a green analytical method which uses a reduced amount of toxic solvent. This modified method significantly reduced the maximum percentage error from 42.88 to 5.92%. The application of this modified ASTM D 974 for the determination of AN of biodiesel and biodiesel blends was studied. The accuracy of this modified ASTM D 974 for biodiesel (B100) was measured to be within 3.51% over the AN range of 0.313–0.525 mg KOH/g and maximum repeatability was decreased from 8.37 to 2.75% within this AN range which is far below the ASTM D 974 stated repeatability specifications. For B20, B10, B5, B2, and B1, the most accurate values were measured at AN values of 0.177, 0.067, 0.072, 0.126, and 0.096 mg KOH/g, respectively. Excellent linearity values of R ² for calculated and experimentally determined AN were obtained. The difference between the experimental and the calculated AN for all biodiesel and biodiesel blend samples was within ± 0.018 mg KOH/g. This extensive study has demonstrated that this modified ASTM D 974 is a reliable method for the determination of AN and could be used for establishing the specifications of AN for biodiesel and biodiesel blends ranging from B1 to B20 in quality standards.     

Detoxification of Rapeseed Meals by Steam Explosion

Steam explosion was evaluated as a detoxification method for rapeseed meals. A series of two factor experiments were performed with different steam pressures (1.0, 1.2, 1.4, 1.6, 1.8, 2.4, 3.2 and 4.0 MPa) and different treatment times (30, 60, 90, 120, 150 and 180 s). When the steam pressure was increased to 1.6 MPa or higher, 99% glucosinolates could be removed within 180 s. Their toxic breakdown products, including isothiocyanates, oxazolidinethiones and nitriles, were also reduced by 97, 93 and 59%, respectively. A model experiment confirmed that they were taken away by the steam. The effect of steam explosion on amino acids was also investigated. Lysine, arginine, aspartate, cysteine, methionine and tryptophan contents were reduced by 21, 24, 14, 13, 17 and 8%, respectively. Steam explosion is a fast and simple detoxification method, but it negatively affects amino acids.     

Optimization of Oil Oxidation by Response Surface Methodology and the Application of this Model to Evaluate Antioxidants

The oxidative stability of oils is a complex process influenced by several factors, making the evaluation of antioxidant effects of new compounds difficult. Thus, the objective of this study was to apply a factorial design to obtain the combination of factors that maximizes the formation of oil oxidation products, and use this model to evaluate the antioxidant activity of different compounds. Temperature, Fe²⁺ and ascorbyl palmitate were evaluated in two full-factorial designs (2³ and 3²). The validated optimized oxidation model was obtained by adding 1.47 mmol/L of Fe²⁺ and 1.54 mmol/L of ascorbyl palmitate to flaxseed oil stripped of tocopherol kept at 40 °C for 8 days. Antioxidant activities of six compounds were evaluated using this model. All antioxidant samples were statistically different (p < 0.001) at 200 ppm concentration, indicating the efficiency of the optimized model to evaluate the antioxidant action of natural and synthetic compounds.     

Epoxidizable Fatty Amide–Phenol Conjugates

This paper reports the synthesis of a series of novel compounds where carboxylic acids have been linked to a phenol through amidomethyl units. For instance, one, two, or three fatty acids have been selectively appended to the phenol in yields above 75%. The fatty acid used was oleic acid, which was subsequently epoxidized. Other functional groups, such as amino acids, can be incorporated in these compounds. Examples of monomers that are suitable for polymerization were also prepared: one acrylamide, one styrene derivative, and two types of AB₂ diamino acids, all of which contain oleic units that are sites for epoxidation and crosslinking. Fatty acid aryl ethers were prepared using hydroxy fatty acids. These molecules are intended to serve as augmented analogues of epoxidized vegetable oil. Their amide groups should lead to intermolecular aggregation through hydrogen bonding, and the option to covalently include other functional groups may permit tuning of the macroscopic materials properties of films, coatings, or solids constructed from them.     

Influence of Soft Cocoa Butter Equivalents on Color and Other Physical Attributes of Chocolate

The physical characteristics and color of chocolate depend on the physical properties and crystallization behavior of the fat phase. In this study, the fat phase of chocolate samples contains cocoa butter from Ghana and soft cocoa butter equivalent (CBE). The laboratory-made chocolate samples were tempered at three different precrystallization temperatures (25, 27 and 29 °C), using three different concentrations of CBE (3, 5 and 7%), calculated as percentage of the chocolate. Physical characteristics of chocolate, namely thermoreographic parameters and solid fat content (SFC), were measured. The color of the chocolate was determined instrumentally, before and after thermo-cycle testing at 32/20 °C. It was found that CBE changed the melting properties of chocolate produced with cocoa butter from Ghana, which is of moderate hardness. It was determined that the optimum precrystallization temperature for chocolate mass with addition of CBE in the given conditions of measurement was 27 °C, the temperature that resulted in the best fat bloom resistance.