Advanced Monte Carlo simulations of the adsorption of chiral alcohols in a homochiral metal‐organic framework

Grand canonical Monte Carlo (GCMC) simulations with configurational biasing were used to study the enantioselective adsorption of four alkanols in a homochiral metal‐organic framework, known as hybrid organic‐inorganic zeolite analogue HOIZA‐1. Conventional GCMC simulations are not able to converge satisfactorily for this system due to the tight fit of the chiral alcohols in the narrow pores. However, parallel tempering and parallel mole‐fraction GCMC simulations overcome this problem. The simulations show that the enantioselective adsorption of the different (R,S)‐alkanols is due to the specific geometry of the chiral molecules relative to the pore size and shape. © 2014 American Institute of Chemical Engineers AIChE J, 60: 2324–2334, 2014     

Comparison of vacuum impregnation and soaking techniques for addition of the probiotic Lactobacillus acidophilus to minimally processed melon

This study aimed to evaluate the vacuum impregnation (VI) and soaking methods in the addition of Lactobacillus acidophilusLA‐3 to minimally processed melon (MPM). The melons were washed, sanitised in chlorine solution (200 mg L^?1), peeled and cutted into cubes. Lactobacillus acidophilusLA‐3 (1.4 × 10¹⁰ CFU g^?1) were added to the MPM through both techniques. The L. acidophilusLA‐3 count in MPM was similar to those commonly found in dairy products having probiotic claim, but VI was more efficient than soaking in maintaining the viability (8.61 and 7.98 Log CFU g^?1, respectively). The pH, acidity and soluble solids were not affected by probiotic culture and the incorporation technique; however, the VI affected the firmness of fruit. The MPM was within Brazilian standards for their microbiological characteristics. MPM may be used as a carrier of probiotic bacteria, being one more alternative for individuals who consume probiotic products.     

Cycle stability of birnessite manganese dioxide for electrochemical capacitors

A combination of step potential electrochemical spectroscopy (SPECS) and electrochemical impedance spectroscopy (EIS) has been used to examine the electrochemical cycling behaviour of a well-characterized birnessite-phase manganese dioxide sample for use in electrochemical capacitors. The resistance and interfacial properties of the macroscopic electrode were found to be irreversible with cycling. However, the corresponding properties for the individual particles were more reversible, although they did show substantial hysteresis in their behaviour during cycling. This behaviour was discussed in terms of the structural, conductivity and morphological characteristics of the birnessite at different depths of discharge.     

Treatment of textile wastewaters by solar-driven advanced oxidation processes

Heterogeneous (TiO₂/UV, TiO₂/H₂O₂/UV) and homogenous (H₂O₂/UV, Fe²⁺/H₂O₂/UV) solar advanced oxidation processes (AOPs) are proposed for the treatment of recalcitrant textile wastewater at pilot-plant scale with compound parabolic collectors (CPCs). The textile wastewater presents a lilac colour, with a maximum absorbance peak at 516 nm, high pH (pH = 11), moderate organic content (DOC = 382 mg C L⁻¹, COD = 1020 mg O₂ L⁻¹) and high conductivity (13.6 mS cm⁻¹), associated with a high concentration of chloride (4.7 g Cl⁻ L⁻¹). The DOC abatement is similar for the H₂O₂/UV and TiO₂/UV processes, corresponding only to 30% and 36% mineralization after 190 kJ_UV L⁻¹. The addition of H₂O₂ to TiO₂/UV system increased the initial degradation rate more than seven times, leading to 90% mineralization after exposure to 100 kJ_UV L⁻¹. All the processes using H₂O₂ contributed to an effective decolourisation, but the most efficient process for decolourisation and mineralization was the solar-photo-Fenton with an optimum catalyst concentration of 100 mg Fe²⁺ L⁻¹, leading to 98% decolourisation and 89% mineralization after 7.2 and 49.1 kJ_UV L⁻¹, respectively. According to the Zahn-Wellens test, the energy dose necessary to achieve a biodegradable effluent after the solar-photo-Fenton process with 100 mg Fe²⁺ L⁻¹ is 12 kJ_UV L⁻¹.     

Triethanolamine Stabilization of Methotrexate-β-Cyclodextrin Interactions in Ternary Complexes

The interaction of methotrexate (MTX) with beta-cyclodextrin (β-CD) in the presence of triethanolamine (TEA) was investigated with the aim to elucidate the mechanism whereby self-assembly cyclodextrin systems work in association with this third component. Solubility diagram studies showed synergic increment of the MTX solubility to be about thirty-fold. Experiments using 2D ROESY and molecular modeling studies revealed the inclusion of aromatic ring III of the drug into β-CD cavity, in which TEA contributes by intensifying MTX interaction with β-CD and stabilizes MTX:β-CD:TEA ternary complex by electrostatic interaction. The maintenance of these interactions in solid phase was also studied in ternary MTX:β-CD:TEA and comparisons were made with freeze dried binary MTX:β-CD and physical mixtures. FTIR studies evidenced that MTX–β-CD interaction remained in solid ternary complexes, which was also supported by thermal (differential scanning calorimetry (DSC), thermogravimetric analysis (TG)/first derivative of TG analysis (DTG) and C,N,H elementary analysis) and structural (X-ray diffraction analysis, (XRD)) studies, mainly regarding the increment of drug stability. The efficient in vitro drug dissolution studies successfully demonstrated the contribution of ternary complexes, which highlights the importance of this possible new raw material for further applications in drug delivery systems.     

Quality evaluation of pickling cucumbers using hyperspectral reflectance and transmittance imaging: Part I. Development of a prototype

This article reports on the development of a hyperspectral imaging prototype for online evaluation of external and internal quality of pickling cucumbers. The prototype consisted of a two-lane round belt conveyor, two illumination sources (one for reflectance and one for transmittance), and a hyperspectral imaging unit. It had a novel feature of simultaneous imaging under reflectance mode in the visible region (400–675 nm) and transmittance mode for the red and near-infrared region (Red-NIR) (675–1000 nm). Reflectance information from the visible region was intended for evaluating the external characteristics of cucumbers such as skin color, whereas transmittance information from Red-NIR was used for internal defect detection (i.e., hollow center). Additional features of the prototype included simultaneous acquisition of reflectance and transmittance from calibration references that were installed in the system, to provide real-time, continuous corrections of individual hyperspectral images from each sample. Methods and algorithms were developed of estimating cucumber fruit size and correcting the effect of fruit size on transmittance measurements. The system was calibrated and evaluated for detecting the color, size, and internal defect of pickling cucumbers.     

Determining optimal wavebands using genetic algorithm for detection of internal insect infestation in tart cherry

This paper reports the results of waveband selection for detecting internal insect infestation in tart cherries as a precursor to development of a dedicated multispectral vision system. A genetic algorithm (GA) approach was applied on hyperspectral transmittance images (580–980 nm) and reflectance spectral data (590–1,550 nm) acquired from both intact and infested tart cherries. The GA analysis indicates that the ability of using transmittance imaging approach for detecting internal insect infestation in tart cherries would be limited. According to the GA analysis on the reflectance spectra, visible wavelengths were of less importance than NIR wavelengths for the purpose of distinguishing intact cherries from infested ones. The PLSDA results indicate that models built with three or four GA selected wavelength regions gave similar classification accuracy to the model built with full wavelength region, which demonstrates the efficiency of the GA variable selection procedure. However, due to the stochastic nature of the GA, the efficiency of using these wavebands in a multispectral vision system needs to be verified in future work.