We have used a variational approach to calculate some thermodynamic properties of the quasi-one dimensional liquid 3He such as the energy, entropy, free energy, equation of state and heat capacity at finite temperature. We have employed the Lennard-Jones potential as the inter-atomic interaction. We have seen that the total energy increases by increasing both temperature and density....

Through this study, the ability of a modified Peng-Robinson (MPR) equation of state in predicting the surface tension of n-alkanes based on the density functional theory approach was investigated and compared with other studies. The interfacial layer thickness and the density profile were calculated simultaneously at different temperatures from triple point to near critical point using the modi...

first principle calculations were performed using density functional theory within the local spin density approximation (lsda) to understand the electronic properties of au(100)+tbt system and compare the results with au(100) and bulk au properties. band structure, the total dos and charge density for these materials are calculated. we found that the homo for au(100)+tbt becomes broader than au...

in this work an analytical equation of state has been employed to calculate the pvt properties ofternary refrigerant mixtures. the theoretical eos is that of ihm, song and mason, which is based onstatistical-mechanical perturbation theory, and the two constants are enthalpy of vaporization δhvapand molar density ρnb, both at the normal boiling temperature. the following three temperaturedepende...

BACKGROUND AND AIM: Digital panoramic X-ray images can be captured using photostimulable phosphors or solid-state detectors (i.e. charge-coupled devices and Flat-Panels). The first category is defined as computed radiography (CR) or semi-direct radiography. The second technology that uses solid-state detectors is known as direct digital radiography (DDR). Both of these technologies have their o...

Herein, the application of Carnahan-Starling-vdW-β equation of state (EoS) for 13 refrigerant fluids was investigated. The EoS could predict the saturated liquid densities of these refrigerants over the temperature range of 100-400 K and pressures from zero up to187 MPa with the average absolute deviations of 2.66%. The accuracy of Carnahan-Starling-vdW-β EoS in liquid density prediction was al...

context-dependent modeling is a well-known approach to increase modeling accuracy in continuous speech recognition. the most common way to implement this approach is via triphone modeling. nevertheless, the large number of such models results in several problems in model training, whilst the robust training of such models is often hardly obtained. one approach to solve this problem is via param...

A statistical mechanical based equation of state has been employed to calculate the liquid density of lead, mercury, bismuth and lead-bismuth and lead-lithium eutectic alloys.The equation is basically that of Song, Mason and Ihm [Ihm G, Song Y, Mason EA. J. Chem. Phys.1991; 94: 3839] which is modified by Ghatee and Boushehri. Three temperature dependent parameters are required to use this e...

In this research, the interaction of pyrimidine molecule with pristine B12N12 nanocluster is studied in different phases to understand the effect of environment on the electronic properties of the designated adsorption complexes. To this end, the pyrimidine adsorption over B12N12 in the gas phase and water medium is investigated using density functional theory (DFT) at the B97D/6-31+G(d,p) leve...