One-pot conversion of carbamates of unsaturated β-aminoesters into unsaturated β-lactams by use of trimethylsilyl iodide

Trimethylsilyl iodide (TMSI) is introduced as an efficient reagent for the one-pot and direct transformation of carbamates of unsaturated β-aminoesters into the corresponding α-methylene-β-lactams and α-arylidene-β-lactams. The mild reaction conditions, excellent yields and easy work-up procedures make it a useful alternative to previously applied procedures for the rapid synthesis of β-lactams from easily available Baylis-Hillman adducts.     

Laminar flamelet modeling of a turbulent CH4/H2/N2 jet diffusion flame using artificial neural networks

The laminar flamelet concept is used in the prediction of mean reactive scalars in a non-premixed turbulent CH₄/H₂/N₂ flame. First, a databank for temperature and species concentrations is developed from the solutions of counter-flow diffusion flames. The effects of flow field on flamelets are considered by using mixture fraction and scalar dissipation rate. Turbulence-chemistry interactions are taken into account by integrating different quantities based on a presumed probability density function (PDF), to calculate the Favre-averaged values of scalars. Flamelet library is then generated. To interpolate in the generated library, one artificial neural network (ANN) is trained where the mean and variance of mixture fraction and the scalar dissipation rate are used as inputs, and species mean mass fractions and temperature are selected as outputs. The weights and biases of this ANN are implemented in a CFD flow solver code, to estimate mean values of the scalars. Results reveal that ANN yields good predictions and the computational time has decreased as compared to numerical integration for the estimation of mean thermo-chemical variables in the CFD code. Predicted thermo-chemical quantities are close to those from experimental measurements but some discrepancies exist, which are mainly due to the assumption of non-unity Lewis number in the calculations.     

Synthesis and structure–behavior relationships of tetra-substituted imidazole derivatives of 1,3-diazabicyclo[3,1,0]hex-3-ene

Among photochromic compounds 1,3-diazabicyclo[3.1.0]hex-3-ene derivatives are currently the subject of intense research due to their photochromic behavior particularly in the crystalline state. In this work, the click syntheses of photochromic compounds containing tetrasubstituted imidazole moieties have been investigated. The structure?Cphotochromic behavior relationships of these compounds have been evaluated.     

Tools to Simulate Distributive Mixing in Twin‐Screw Extruders

The application of the mapping method in finite element modeling is extended to quantitatively compare mixing in different twin‐screw extruder layouts. The mapping method provides volumetric quantities, which are crucial for the analysis and optimization of mixing based on the tracking of particles in the velocity field. A new approach to the mapping method is developed to analyze mixing in complex, dynamic open geometries. Several screw configurations and different types of conveying screws are compared, changing the pitch and gap widths. The volume‐weighted intensity of segregation is used as a mixing measure.

     

N‐phosphinyl ureas: Synthesis,characterization, X‐ray structure,and in vitro evaluation of antitumor activity

A new series of N‐phosphinylureas 5b, 6a–7c was synthesized and characterized by ¹H, ¹³C, ³¹P NMR, IR, and elemental analysis. The three‐dimensional structure of 5b has been determined by X‐ray crystallography. The crystal structure revealed the existence of four independent molecules. All structures form two chains with different arrangements and connect to each other via hydrogen bonds to produce two‐dimensional polymeric chains. The cytotoxicity of cyclophosphamide (a standard antitumor compound) and its nine analogues with formula R¹C₆H₄ NHC(O)NHP(O)XCH₂C(R²)₂ CH₂Y(X = Y = NH, R² = CH₃, R¹ = H ( 5a ), CH₃ ( 5b ), NO₂ ( 5c ), X = O, Y = NH, R² = H, R¹ = H ( 6a , CH₃ ( 6b ), NO₂ ( 6c ), and X = Y = O, R² = CH₃, R¹ = H ( 7a ), CH₃ ( 7b ), NO₂ ( 7c )) as well as phenyl urea were evaluated in vitro against three human tumor cell lines K562, MDA‐MB‐231, and HepG2. The results showed that most of the compounds have significant activity against the selected cell lines. Also, HepG2 cells were more sensitive to all the tested compounds than other cell lines. © 2011 Wiley Periodicals, Inc. Heteroatom Chem 23:74–83, 2012; View this article online at wileyonlinelibrary.com . DOI 10.1002/hc.20754     

Upscaled Unstructured Computational Grids for Efficient Simulation of Flow in Fractured Porous Media

Discrete fracture modeling (DFM) is currently the most promising approach for modeling of naturally fractured reservoirs and simulation of multiphase fluid flow therein. In contrast with the classical double-porosity/double permeability models, in the DFM approach all the interactions and fluid flow in and between the fractures and within the matrix are modeled in a unified manner, using the same computational grid. There is no need for computing the shape factors, which are crucial to the accuracy of the double-porosity models. We have exploited this concept in order to develop a new method for the generation of unstructured computational grids. In the new approach the geological model (GM) of the reservoir is first generated, using square or cubic grid blocks. The GM is then upscaled using a method based on the multiresolution wavelet transformations that we recently developed. The upscaled grid contains a distribution of the square or cubic blocks of various sizes. A map of the blocks’ centers is then used with an optimized Delauney triangulation method and the advancing-front technique, in order to generate the final unstructured triangulated grid suitable for use in any general reservoir simulator with any number of fluid phases. The new method also includes an algorithm for generating fractures that, contrary to the previous methods, does not require modifying their paths due to the complexities that may arise in spatial distribution of the grid blocks. It also includes an effective partitioning of the simulation domain that results in large savings in the computation times. The speed-up in the computations with the new upscaled unstructured grid is about three orders of magnitude over that for the initial GM. Simulation of waterflooding indicates that the agreement between the results obtained with the GM and the upscaled unstructured grid is excellent. The method is equally applicable to the simulations of multiphase flow in unfractured, but highly heterogeneous, reservoirs.     

Cyanide Biodegradation by Trichoderma harzianum and Cyanide Hydratase Network Analysis

Cyanide is a poisonous and dangerous chemical that binds to metals in metalloenzymes, especially cytochrome C oxidase and, thus, interferes with their functionalities. Different pathways and enzymes are involved during cyanide biodegradation, and cyanide hydratase is one of the enzymes that is involved in such a process. In this study, cyanide resistance and cyanide degradation were studied using 24 fungal strains in order to find the strain with the best capacity for cyanide bioremediation. To confirm the capacity of the tested strains, cyano-bioremediation and the presence of the gene that is responsible for the cyanide detoxification was assessed. From the tested organisms, Trichoderma harzianum (T. harzianum) had a significant capability to resist and degrade cyanide at a 15 mM concentration, where it achieved an efficiency of 75% in 7 days. The gene network analysis of enzymes that are involved in cyanide degradation revealed the involvement of cyanide hydratase, dipeptidase, carbon–nitrogen hydrolase-like protein, and ATP adenylyltransferase. This study revealed that T. harzianum was more efficient in degrading cyanide than the other tested fungal organisms, and molecular analysis confirmed the experimental observations.