Prediction of Sensitivity of Energetic Compounds with a New Computer Code

Impact, electrostatic, and shock sensitivities of energetic compounds are three important parameters for the assessment of hazardous energetic materials. A novel easy to handle and user‐friendly computer code, written in Visual Basic, is introduced to predict these parameters, by solely using the molecular structure of an energetic molecule. It is able to predict impact sensitivity for different types of energetic compounds including nitropyridines, nitroimidazoles, nitropyrazoles, nitrofurazanes, nitrotriazoles, nitropyrimidines, polynitro arenes, benzofuroxans, polynitro arenes with α‐CH, nitramines, nitroaliphatics, nitroaliphatic containing other functional groups, and nitrate energetic compounds. It can also provide reliable results for electrostatic and shock sensitivities of some classes of high explosives including nitroaromatic and nitramine compounds. The prediction of this code give good values for some newly reported energetic compounds, where experimental data are available.     

Fabrication of althea officinalis loaded electrospun nanofibrous scaffold for potential application of skin tissue engineering

The Althea Officinalis (AO) extract is well known as a traditional herbal drug for its wound healing ability owing to the anti-inflammatory and antimicrobial properties. Furthermore, its mucilaginous properties provide moisturizing and nutritional effects on skin cell proliferation. Therefore, AO extract can be applied in the temporary skin substitute for the ability to expedite the therapy duration. In this study, different concentrations of AO extract (0, 5, 10, 15, and 20 wt %) were incorporated into the nanofibrous scaffolds to study their potential for the skin tissue repairing. The desired scaffolds were prepared by electrospinning the blend of poly(ε -caprolactone) and gelatin as a synthesized and natural polymer. The electrospun nanofibers were characterized by SEM, FTIR, DSC, TGA, tensile, AO extract release, and cellular culture tests. This study proposed incorporating the AO extract into the nanofibrous scaffolds for accelerating the skin tissue repairing and the optimized amount of AO extract as about 15% was introduced for offering the most desirable electrospun scaffolds for this application. © 2019 Wiley Periodicals, Inc. J. Appl. Polym. Sci. 2020 , 137, 48587.     

Chlorophyllase-Catalyzed Chlorophyll Removal from Vegetable Oils Using Recombinant Eukaryotic and Prokaryotic Enzymes

Chlorophyllase converts chlorophyll and pheophytin into their colorless derivatives (chlorophyllide/pheophorbide and phytol). This activity can be used in chlorophyll removal from vegetable oils. Chlorophyllase genes from Oscillatoria acuminata (OscChlase) and Citrus aurantium (CitChlase) were isolated, cloned, and expressed in E. coli. Bioinformatics analysis showed that both chlorophyllases shared a conserved GHSXG lipase motif responsible for their catalytic activity. SDS-PAGE and immunoblot assays revealed that both enzymes had a molecular weight of 35 kDa. The purified chlorophyllases were stable at a broad range of temperatures and showed the highest activity at 40 °C. OscChlase and CitChlase exhibited the highest activity at pH 6.0 and 7.0, respectively. Enzyme kinetics analysis revealed that OscChlase was able to hydrolyze bacteriochlorophyll-a more efficiently than the recombinant CitChlase (Vmax/Km of 0.38 for OscChlase vs. 0.01 min⁻¹ mg protein for CitChlase). Instead, CitChlase hydrolyzed chlorophyll-b more efficiently than OscChlase. Both enzymes were able to reduce the chlorophyll content of olive (from 623.1 to as low as 87.2 mg per kg oil) and canola oil (from 537.2 to as low as 101.1 mg per kg oil). The ratio of oil to the aqueous reaction media affected chlorophyll hydrolysis (P < 0.05). The lower the oil ratio was (10%), the higher the chlorophyll removal was (75–86%). The efficiency of CitChlase in chlorophyll removal was higher than that of OscChlase at oil ratios of 10 and 20, but lower at 30% ratio (P < 0.05). This is the first report on the application of recombinant OscChlase and CitChlase in chlorophyll removal (up to 86%) from vegetable oils.     

A TOPSIS-Based Multicriteria Approach to the Calibration of a Basin-Scale SWAT Hydrological Model

Water Resources Management - Calibration is one of the most important steps of hydrological modeling and applications. Observed data availability and model parameterization are two important...     

Groundwater Modeling Under Variable Operating Conditions Using SWAT,MODFLOW and MT3DMS: a Catchment Scale Approach to Water Resources Management

This paper presents an integrated modeling approach by linking soil and water application tool (SWAT), modular finite difference groundwater flow (MODFLOW) and modular 3-dimensional multi-species transport (MT3DMS) models capable of predicting a groundwater system response, in terms of flow and salt concentrations, to current and future development conditions. SWAT, a semi-distributed hydrologic model, estimates the spatio-temporal distribution of groundwater recharge rates. These rates are then input to MODFLOW using an interface module developed that maps the HRU-based spatial resolution of SWAT outflows into the cell-based spatial structure of inputs to MODFLOW and MT3DMS. The integrated SWAT-MODFLOW-MT3DMS model is used in modeling Dehloran aquifer system located in the arid western region of Iran, experiencing changes in land-use, irrigation system and pumping locations and loads. The results illustrate the significance of the developed integrated modeling tool in quantifying the impact of changes in land and surface water resources on its subsurface water system.     

Trans‐free fats through interesterification of canola oil/palm olein or fully hydrogenated soybean oil blends

Binary blends of canola oil (CO) and palm olein (POo) or fully hydrogenated soybean oil (FHSBO) were interesterified using commercial lipase, Lypozyme TL IM, or sodium methoxide. Free fatty acids (FFA) and soap content increased and peroxide value (PV) decreased after enzymatic or chemical interesterification. No difference was observed between the PV of enzymatically and chemically interesterified blends. Enzymatically interesterified fats contained higher FFA and lower soap content than chemically prepared fats. Slip melting point (SMP) and solid‐fat content (SFC) of CO and POo blends increased, whereas those of CO and FHSBO blends decreased after chemical or enzymatic interesterification. Enzymatically interesterified CO and POo blends had lower SMP and SFC (at some temperatures) than chemically interesterified blends. The status was reverse when comparing chemically and enzymatically interesterified CO and FHSBO blends. The induction period for oxidation at 120°C of blends decreased after interesterification. However, chemically interesterified blends were more oxidatively stable than enzymatically interesterified blends. Interesterified blends of CO and POo or FHSBO displayed characteristics suited to application as trans‐free soft tub, stick, roll‐in and baker's margarine, cake shortening and vanaspati fat.     

Thermal and biodegradation properties of poly(lactic acid)/rice straw composites: effects of modified pulping products

Iranian Polymer Journal - In this work, rice straw (RS) as an abundant biomass was chemically thermoplasticized through alkali pulping and benzylation reactions, which destroy inter- and...     

Adaptive simulation of wave propagation problems including dislocation sources and random media

An adaptive Tikhonov regularization is integrated with an h-adaptive grid-based scheme for simulation of elastodynamic problems, involving seismic sources with discontinuous solutions and random media. The Tikhonov method is adapted by a newly-proposed detector based on the MINMOD limiters and the grids are adapted by the multiresolution analysis (MRA) via interpolation wavelets. Hence, both small and large magnitude physical waves are preserved by the adaptive estimations on non-uniform grids. Due to developing of non-dissipative spurious oscillations, numerical stability is guaranteed by the Tikhonov regularization acting as a post-processor on irregular grids. To preserve waves of small magnitudes, an adaptive regularization is utilized: using of smaller amount of smoothing for small magnitude waves. This adaptive smoothing guarantees also solution stability without over smoothing phenomenon in stochastic media. Proper distinguishing between noise and small physical waves are challenging due to existence of spurious oscillations in numerical simulations. This identification is performed in this study by the MINMOD limiter based algorithm. Finally, efficiency of the proposed concept is verified by: 1) three benchmarks of one-dimensional (1-D) wave propagation problems; 2) P-SV point sources and rupturing line-source including a bounded fault zone with stochastic material properties.     

Is there an association between intradialytic hypotension and serum magnesium changes?

Intradialytic hypotension (IDH) is the most common complication of hemodialysis (HD). The aim of this study was to investigate the significance of intradialytic changes of serum magnesium (sMg) and its relation to IDH. We considered 58 patients undergoing HD. Serum magnesium was measured at start, after 2 hours, and at the end of the HD sessions. Total sMg concentration corrected for albumin was according to Krolles proposed formula. Blood pressure was measured every 30 min. Data were analyzed by SPSS.15. A P value of less than 0.05 was considered as significant. Occurrence of IDH among HD patients was 27.6% (16/58). Serum magnesium decreased significantly during HD session (P<0.05). Comparing corrected sMg in IDH group with non-IDH group showed that: corrected sMg was 0.66 ± 0.14 mmol/L vs. 0.84 ± 0.26 mmol/L at the start of dialysis (P=0.43), 0.62 ± 0.17 mmol/L vs. 0.74 ± 0.23 mmol/L (P=0.04) at 2 hours, and 0.61 ± 0.12 mmol/L vs. 0.72 ± 0.22 mmol/L (P=0.03) at the end of dialysis. Intradialytic hypotension episodes were significantly related to a decrease in sMg during dialysis (P=0.02). There was a significant decrease in sMg levels during dialysis. Intradialytic hypotension was significantly related to lowered sMg levels during dialysis.     

Image retrieval based on index compressed vector quantization

Increased amount of visual data in several applications necessitates content-based image retrieval. Since most of visual data is stored in compressed form, it is crucial to develop indexing techniques for searching images based on their content in compressed form. Therefore, it is desirable to explore image compression techniques with capability of describing image content in compressed form. Vector Quantization (VQ) is a compression scheme that exploits intra-block correlation and image correlation reflects image content, hence VQ is a suitable compression technique for compressed domain image retrieval.This paper introduces a novel indexing scheme for compressed domain image databases based on indices generated from IC-VQ. The proposed scheme extracts image features based on relationship between indices of IC-VQ compressed images. This relationship detects contiguous regions of compressed image based on inter- and intra-block correlation. Experimental results show effectiveness superiority of the new scheme compared to VQ and color-based schemes.