Experimental and finite element modelling studies on single-layer and multi-layer 1-3 piezocomposite transducers

Finite element modelling (FEM) using ATILA code and experimental studies have been carried out on 1-3 piezocomposite transducers. FEM study was initially carried out on a piezocomposite infinite plate and then extended to transducers of finite size. The infinite-plate model results agree well with that of a simple analytical model and experiments. The acoustic performance of multi-layer finite-size piezocomposite transducers was also studied. Transducer stacks were fabricated with different number of layers. The transducer characteristics such as the electrical impedance, the transmitting voltage response (TVR) and the receiving sensitivity (RS) of the 1-3 piezocomposite transducers were evaluated as functions of frequency, ceramic volume fractions and the number of layers. TVR increases and RS decreases with increase in ceramic volume fractions. The model results are found to agree with the experimental data, especially when the number of layers is less.     

Microwave-Assisted Copper Slag-Catalyzed Green S-Arylation of Arenethiols with Arylboronic Acids

Russian Journal of Organic Chemistry - Diaryl sulfides have been synthesized in moderate to excellent yield by S-arylation of arenethiols with arylboronic acids using copper slag as a catalyst....     

TANGO: A high through-put conformation generation and semiempirical method-based optimization tool for ligand molecules

Lead optimization is one of the crucial steps in the drug discovery pipeline. After identifying the lead molecule and obtaining its 2D geometry, understanding the best conformation it would attain in 3D still remains one of the most challenging steps in drug discovery. There have been multiple methods and algorithms that are directed toward achieving best conformation for the lead molecules. TANGO focuses on conformation generation and its optimization using semiempirical energy calculations. The conformation generation is based on torsion angle rotation of the exocyclic bonds. The energy calculations are performed using MOPAC. The unique feature of this tool lies in the implementation of Message Passing Interface (MPI) for conformation generation and semiempirical-based optimization. A well-defined architecture handling the input and output generation has been used. The master and slave approach to handle operations involved in torsion angle rotation and energy calculations has helped in load balancing the process of conformation generation. The benchmarking results suggest that TANGO scales significantly well across eight nodes with each node utilizing 16 cores. This tool may prove to very useful in high throughput generation of semiempirically optimized small molecule conformations. The use of semiempirical methods for optimization generates a conformational ensemble thereby helping to obtain stable and alternate stable conformers for a given ligand molecule. © 2018 Wiley Periodicals, Inc.