نتایج جستجو برای: density of state
تعداد نتایج: 21239946 فیلتر نتایج به سال:
In this work we have applied the Dense System Equation of State (DSEOS) to electrolyte solutions. We have found that this equation of state can predict the density of electrolyte solutions very accurately. It has been tested for different electrolytes solutions at different temperatures and compositions. A hypothetical binary model has been applied to find the dependencies of parameters of ...
In the present work, a modified equation of state has been presented for the calculation of volumetric properties of supercritical fluids. The equation of state is van der Waals basis with temperature and density-dependent parameters. This equation of state has been applied for predicting the volumetric properties of fluids. The densities of fluids were calculated from the new equation of state...
The Density of State and the Natural Bond Orbital calculations were carried out to study theoxidation of CO on Au14 nano cluster through two different mechanisms and determining the bestmechanism for the reaction. Chemisorption of O2 and CO on the nano cluster led to change in energy,density of state and its thermodynamic properties. We calculated the energy band gap between thehighest occupied...
The (extended) lowest order constrained variational ((E) LOCV) method was used to calculate the ground state energy of liquid helium 3 (3He) droplets at zero temperature. Different types of density distribution profiles, such as the Gaussian, the Quasi-Gaussian and the Woods-Saxon were used. It was shown that at least, on average, near 20 3He atoms are needed to get the bound state for 3He liq...
in this study, scour of mashkid bridge pier located in mashkid river of saravan county has been studied and to measure the scour rate, the numerical model hec-ras 4.0 has been used. upon selection of mashkid river as the case study and whereas the studied zone is important with respect to the climatic conditions and showery monsoon raining and flowing the great and destructive floodwaters, ther...
in this thesis, phosphorus ylides [phbppy], [no2bppy] and [brbppy] have been synthesized through the formation of phosphonium salt and dihydrogenation, followed by the reaction of pd(oac)2 and the orthopalladated dinuclear complexes [pd(?-cl)(phbppy)]2, [pd(?-cl)(no2bppy)]2 and [pd(?-cl)(brbppy)]2 have been produced. the reaction of dinuclear complexes and bidentate ligands [l = bipy (2,2-bipyr...
alkanolamine solutions such as 2-amino-2-methyl-1-propanol (amp) are widely used in chemical industries for the removal of acid gases such as co2 and h2s. in this work, the density of co2, amp, water, and amp solutions using the goharshadi–morsali–abbaspour equation of state “gma eos” in the extended 50-degree range of temperatures (313.06-362.65 k) and pressures (0.5-40 mpa) was calculated. th...
in this work, we report results of calculations based on the density functional theory of different species metal-ozone, containing mercury, silver and gold. the chosen species range from small molecules and large transition-metal containing ozone with mercury, silver and gold complexes. a comparative analysis of the description of the metal-oxygen bond obtained by different methodologies is pr...
The Mg(BiO2)2 is the orthorhombic crystal system acting as semiconductor in electric devices. To evaluate electronic band structures, the total density of state (TDOS) and the partial density of state (PDOS), Generalized Gradient Approximation (GGA) based on the Perdew–Burke–Ernzerhof (PBE0) was used for Mg(BiO2)2. The band gap was recorded at 0.959 eV, which is supported by a good semiconducto...
We developed an equation of state (EOS) by Ihm, Song, and Mason (ISM) for polar fluids. The model consists of four parameters, namely, the second virial coefficient, an effective van der Waals co-volume, a scaling factor, and the reduced dipole moment. The second virial coefficient is calculated from a correlation that uses the heat of vaporization, and the liquid density at the normal boiling ...
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