Nonlinear molecular based modeling of the flash point for application in inherently safer design

New chemical process design strategies utilizing computer-aided molecular design (CAMD) can provide significant improvements in process safety by designing chemicals with required target properties and the substitution of safer chemicals. An important aspect of this methodology concerns the prediction of properties given the molecular structure. This study utilizes one such emerging method for prediction of a hazardous property, flash point (FP), which is in the center of attention in safety studies. Using such a reliable data set comprising 1651 organic and inorganic chemicals, from 79 diverse material classes, and robust dynamic binary particle swarm optimization for the feature selection step resulted in the most efficient molecular features of the FP investigations. Apart from the simple yet precise five-parameter multivariate model, the FP nonlinear behavior was thoroughly investigated by a novel hybrid of particle swarm optimization and support vector regression. Besides, 195 missing experimental FPs of the DIPPR data set are predicted via the presented procedure.     

Growth and damping of interfacial waves on a diffuse interface

The resonant interaction of surface and internal waves produces a nonlinear mechanism for energy transfer among wave components in oceans, lakes, and estuaries. In many field situations, the stratification may be well approximated by a two-layer fluid with a diffuse interface. The growth and damping rates of sub-harmonic interfacial waves generated by a surface wave through a three-wave resonant interaction are measured in the laboratory. These measurements are compared with theoretical predictions. A diffuse interface reduces the damping rate and increases the growth rate. The predicted growth rate provides excellent comparison with the laboratory measurements. The inclusion of the effects of a diffuse interface significantly improve the comparison.     

4-(4-(Methylsulfonyl)phenyl)-3-phenoxy-1-phenylazetidin-2-one: a novel COX-2 inhibitor acting selectively and directly on cancerous B-lymphocyte mitochondria

A new series of 3-phenoxyazetidin-2-ones (β-lactams) were designed and synthesized for the evaluation as selective cyclooxygenase-2 (COX-2) inhibitors. In this study, the effects of a synthetic of β-lactam-structured COX-2 inhibitor with 4-(4-(methylsulfonyl)phenyl)-3-phenoxy-1-phenylazetidin-2-one on cell viability of cancerous lymphoblast isolated from patients diagnosed with acute lymphocytic leukemia (ALL) and normal lymphocytes collected from healthy donors were investigated. The viability % of cancer lymphoblast and normal lymphocyte treated 4-(4-(methylsulfonyl)phenyl)-3-phenoxy-1-phenylazetidin-2-one were tested with MTT assay. Apoptosis and necrosis were measured by double stains of annexin V and propidium iodide, and caspase-3 as a final mediator in apoptotic death measured by colorimetric assay. Mitochondria were isolated from both cancerous lymphoblast and normal lymphocytes to measure parameters of mitochondrial damage such as reactive oxygen species (ROS) formation, mitochondrial membrane potential decrease, swelling, and cytochrome c release following the administration of azithidine-2-one derivative, 4-(4-(methylsulfonyl)phenyl)-3-phenoxy-1-phenylazetidin-2-one. Our results showed that 4-(4-(methylsulfonyl)phenyl)-3-phenoxy-1-phenylazetidin-2-one inhibited proliferation of cancerous lymphoblast in a concentration-dependent manner by inducing apoptosis but not in normal lymphocytes. Treatment with azithidine-2-one derivative produced a rapid loss of mitochondrial transmembrane potential, stimulation of release of ROS and mitochondrial cytochrome c into cytosol, and subsequent induction of procaspase-9 processing. Data suggest that 4-(4-(methylsulfonyl)phenyl)-3-phenoxy-1-phenylazetidin-2-one-induced ROS production led to mitochondria-mediated death signaling that resulted in apoptosis in cancerous lymphoblast cells. The induction of apoptosis by azithidine-2-one compounds, such as 4-(4-(methylsulfonyl)phenyl)-3-phenoxy-1-phenylazetidin-2-one, may provide a mechanism for its cancer chemopreventive action in acute lymphocytic leukemia cells.     

Nanocomposite Film Based on Gluten Modified with Heracleum persicum Essence/MgO/Polypyrrole: Investigation of Physicochemical and Electrical Properties

In this study, the wheat gluten film was prepared. Heracleum persicum essence, magnesium oxide nanoparticles and polypyrrole were used to modify the structure of the wheat gluten film. Physicochemical properties of the prepared films such as thickness, solubility, moisture absorption ability, antioxidant properties, and electrical conductivity of the films were investigated. Also, the mechanical, structural and thermal properties of the films were investigated by techniques such as SEM, FTIR, XRD, TGA, DTA and tissue analysis. SEM images showed that the essence and polypyrrole strengthened the gluten film structure and made it more resistant to the passage of gases. FTIR spectra confirmed the electrostatic interactions between gluten and essence and polypyrrole. XRD spectra showed the amorphous structure of gluten film and its composites. The results of thermal analysis showed that polypyrrole greatly increased the thermal resistance of the film and the nanoparticles had little effect on the thermal resistance. Thickness, solubility, moisture content and ability to absorb moisture were further affected by the essential oil. The antioxidant and electrical conductivity of the film was greatly increased in the presence of all three additives of essence, magnesium oxide nanoparticles and polypyrrole. The gluten–essence–MgO–PPy (Glu–E–MgO–PPy) composite film had the most antioxidant properties. Glu–E–MgO–PPy film with important electrical conductivity and antioxidant properties has the potential to be used as an active and intelligent film in the packaging of perishable food products.

     

Production of Biodegradable Films of Zein Containing Mentha asiatica Essential Oil and Copper Oxide Nanoparticles: Investigation of Physicochemical,Antimicrobial, and Antioxidant Properties

Journal of Polymers and the Environment - The objectives of the present study were to prepare an active biodegradable film based on zein-containing copper oxide nanoparticles (CuO NPs) and Mentha...     

Study on the Preparation and Properties of Polyamide/Chitosan Nanocomposite Fabricated by Electrospinning Method

Journal of Polymers and the Environment - The principal intention of this work is to fabricate and characterize the polyamide/chitosan nanocomposite by a novel single solvent method through the...