The geometry of finite equilibrium data sets

Rationalizing the Strength of Hydrogen-Bonded of Molybdate-Phosphonic acid Complex (1:2): Density Functional Theory Studies

The relative stability of hydrogen-bonded of Molybdate-Phosphonic Acid (MPA) complex (1:2) ingas phase has been carried out using Density Functional Theory (DFT) methods. The methods are usedfor calculations are B3LYP, BP86 and B3PW91 that have been studied in two series of basis sets: D95**and 6-31+G(d,p) for hydrogen and oxygen atoms; LANL2DZ for Mo and Phosphorus. Predictedhydrogen-bond geom...

A Theoretical Study of the Stability and Dielectric Constants of Molybdate-Phosphonic Acid Complex

In this work, we investigated the stability of Molybdate-Phosphonic Acid (MPA) complex by density functionaltheory (DFT) computations in six solvents with the dielectric constant ranging from 1.92 to 10.36. The methodsare used for calculations are B3LYP and B3PW9 I that have been studied in two series of basis sets: D95nand6-31+G (d,p) for hydrogen and oxygen atoms; LANL2DZ for Mo and Phosphoru...

Quantum Chemistry Study & Evaluation of Basis Set Effects on Prediction of Amino Acids Properties:

The potential energy surface of gaseous glycine determined years ago in the ab initio B3LYP/6-311++G** calculations is composed of thirteen stable conformers. We performed the ab initiomolecular orbital calculations as the starting point to carry out a force field and normal coordinatecalculation on the most stable conformer of non-zwitterionic glycine [conformer (I)]. Thecalculations were carr...

COMPUTER AIDED OPTIMIZATION OF SPECIMEN GEOMETRY OF HOT TORSION TEST TO MINIMIZE MICROSTRUCTURE NONHOMOGENEITY AND TEMPERATURE GRADIENT BEFORE DEFORMATION

Abstract:Optimization of specimen geometry before subjecting it to hot torsion test (HTT) is essential for minimizingnon-uniform temperature distribution and obtaining uniform microstructure thought the specimen.In the present study, a nonlinear transient analysis was performed for a number of different geometries andtemperatures using the commercial finite element (FE) package ANSYSTM. FE ther...

Geometry Design of Switched Reluctance Motor to Reduce the Torque Ripple by Finite Element Method and Sensitive Analysis.