The thermodynamic functions such as enthalpy (H), Gibbs free energy (G) and entropy (S) ofPyrazole was theoretically studied at 5 different temperatures 25, 30, 35, 40 and 45°C by usingGussian o3, software. First, the structural optimization of isolated Pyrazole was done in the gas phaseby appling the Density Functional Theory (B3LYP) level with 3-21G, 6-31G and 6-31+G(d) basissets. Moreover, v...

using gaussian 03, software the thermodynamic functions such as gibbs free energy, g, enthalpy, h, and entropy, s, of alanine and valine amino acids were theoretically studied at different solvents. first, the density functional theory (b3lyp) level with 3-21g, 6-31g and 6-31+g basis sets were employed to optimization of isolated alanine and valine amino acids in the gas phase. moreover, vib...

A new method based on principal component analysis (PCA) and artificial neural networks (ANN) is proposed for fault diagnosis of gearboxes. Firstly the six different base wavelets are considered, in which three are from real valued and other three from complex valued. Two wavelet selection criteria Maximum Energy to Shannon Entropy ratio and Maximum Relative Wavelet Energy are used and compared...

As a novel data mining approach, a wavelet entropy algorithm is used to perform entropy statistics on wavelet coefficients (or reconstructed signals) at various wavelet scales on the basis of wavelet decomposition and entropy statistic theory. Shannon wavelet energy entropy, one kind of wavelet entropy algorithm, has been taken into consideration and utilized in many areas since it came into be...

In this research, HMX energy derivatives with different carbon-containing fullerenes in different temperature conditions were studied using density functional theory. For this purpose, the materials were first geometric optimized, then the thermodynamic parameters were calculated for all of them. Then, the process of changing the energy-dependent parameters such as specific heat capacity, entha...

A numerical investigation of entropy generation in laminar forced convection of gas flow over a backward facing step in a horizontal duct under bleeding condition is presented. For calculation of entropy generation from the second law of thermodynamics in a forced convection flow, the velocity and temperature distributions are primary needed. For this purpose, the three-dimensional Cartesian co...

In this study, the relationship among the concepts of entropy generation rate, entransy theory, and generalized thermal resistance to the optimal design of thermal systems is discussed. The equations of entropy and entransy rates are compared and their implications for optimization of conductive heat transfer are analyzed. The theoretical analyses show that based on entropy generation minimizat...