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...

We introduce a linked-cluster based computational approach that allows one to study quantum quenches in lattice systems in the thermodynamic limit. This approach is used to study quenches in one-dimensional lattices. We provide evidence that, in the thermodynamic limit, thermalization occurs in the nonintegrable regime but fails at integrability. A phase transitionlike behavior separates the tw...

heat recuperation is often used to improve the overall cycle efficiency of gas turbines. however, generally in small- scale gas turbines, it has a negative effect on turbine inlet temperature, pressure ratio and pressure drops, and thus decreases the overall cycle efficiency. in this paper, a thermodynamic model is performed to evaluate recovered heat as a function of heat exchanger effectivene...

conclusions the study results showed that by increasing the initial dye concentration and contact time, the adsorption capacity increased, as well. moreover, the thermodynamic parameters (δh °, δg °, and δs °) revealed the endothermic sorption of rr-198 onto mwcnts. results the rr-198 absorption rates were 33.26 and 222.88 mg/g, respectively for 20, and 200 mg/l dye concentration, at ph of 3, 6...

Recently Groh and Dietrich[1] calculated orientational order transitions for dipolar fluids contained in spheroidal shapes of aspect ratio k. According to their study the thermodynamic state of a dipolar fluid depends on the shape of the fluid's container. For example, a homogeneous fluid in a short fat container would phase separate when transferred to a tall skinny container of identical volu...

In classical thermodynamic, maximum power obtained from system (or minimum power supplied to system) defined as availability (exergy), but availability term is only used for reversible systems. In reality, there is no reversible system, all systems are irreversible, because reversible cycles doesn’t include constrains like time or size and they operates in quasi-equilibrium state. Purpose of th...

In this study the reaction of the derivative , material [1,5-b]  tetrazolo [1,2,4] Terry inflorescences (TTA)  with boron nitride nano- cages in different conditions of temperature , density functional theory methods were studied . For this purpose, the material on both sides were geometrically optimized reaction , then the calculation of the thermodynamic parameters were performed on all of th...

In this study, the response is derived, high-energy material 1-(4-nitrophenyl)-1H-Tetrazole (NPHT) with boron nitridenano-cages in different conditions of temperature, density functional theory methods were studied. for this purpose, the material on both sides were geometrically optimized, then the calculation of the thermodynamic parameters were performed on all of them. The amount of ΔH, ΔS a...

Solubility of hydrocarbons in water is important due to ecological concerns and new restrictions on the existence of organic pollutants in water streams. Also, the creation of a thermodynamic model has required an advanced study of the phase equilibrium between water (as a basis for the widest spread muds and amines) and gas hydrocarbon phases in wide temperature and pressure ranges. Therefore,...