The dependence of some thermodynamic properties of spin-polarized liquid 3He such as velocity of sound, adiabatic index, isentropic compressibility and temperature on the spin polarization has been investigated along different isentropic paths. The Lennard-Jones potential has been used in our calculations. It has been found that for higher values of entropy, the spin polarization has greate...

A third-order perturbation theory is used to obtain the equilibrium properties of Ar, Kr and Xe over wide ranges temperatures densities. The belongs framework inverse temperature expansion Helmholtz free energy, with terms determined from Monte Carlo simulation. interactions are modeled by an effective two-body Lennard-Jones potential incorporating main contribution three-body interactions. To ...

In the present investigation the applicability of various topological indices are tested for the QSPR study on 80 amino acids derivatives. Relationship between the Randic' (1X), Balaban (J), Szeged (Sz), Harary (H), Wiener (W), Hyper-Wiener (WW) and Wiener Polarity (WP) indices to the thermodynamic Properties such as thermal energy Eth (J/mol) and heat capacity (CV J/mol. K) of amino acids is r...

theoretical study of the electronic structure, and nonlinear optical properties (nlo) analysis of 12-crown-4were done using density functional theory (dft) evaluations at the b3lyp/6-311g (d,p) level of theory. the optimized structure is nonlinear compound as indicated from the dihedral angles were presented. the calculated ehomo and elumo energies of 12-crown-4 (12cn4) can be used to explain t...

the dependence of some thermodynamic properties of spin-polarized liquid 3he such as velocity of sound, adiabatic index, isentropic compressibility and temperature on the spin polarization has been investigated along different isentropic paths. the lennard-jones potential has been used in our calculations. it has been found that for higher values of entropy, the spin polarization has greater ef...

A thermodynamic approach based on the hierarchical decomposition which is usually used in mechanical structure engineering is proposed. The methodology is applied to an absorption refrigeration cycle. Thus, a thermodynamic analysis of the performances on solar absorption refrigerators is presented. Under the hypothesis of an endoreversible model, the effects of the generator, the solar concentr...

The interaction of 278 monocyclic and bicyclic pyrimidine derivatives with human A2A adenosine receptor (AR) was investigated by employing molecular dynamics, thermodynamic analysis and three-dimensional quantitative structure-activity relationship (3D-QSAR) approaches. The binding analysis reveals that the pyrimidine derivatives are anchored in TM2, 3, 5, 6 and 7 of A2A AR by the aromatic stac...