In this contribution, two approaches are followed to predict the saturated liquid density of liquefied natural gas (LNG) mixtures. In one approach, 12 cubic equations of state (EoSs), comprising the popular Peng-Robinson (PR) and Redlich-Kwong-Soave (RKS), are employed to predict the saturated liquid density of 20 LNG mixtures. In the other approach, these EoS are used in conjunction with a rec...

objective(s): adsorption of immucillin-a (bcx4430) molecule on the pristine and n-doped tio2 anatase nanoparticles were studied using the density functional theory (dft) calculations. the adsorption energy analysis indicated that tio2+immucillin-a complexes including oc-substituted tio2 have higher adsorption energy than the complexes with ot substituted tio2, thus providing more stable configu...

we have performed density functional theory investigations on the adsorption properties of ammonia molecule on the undoped and n-doped tio2 anatase nanoparticles. we have geometrically optimized the constructed undoped and n-doped nanoparticles in order to fully understand the adsorption behaviors of ammonia molecule. for tio2 anatase nanoparticles, the binding site is preferentially located on...

Traffic conditions vary over time, and therefore, traffic behavior should be modeled as a stochastic process. In this study, a probabilistic approach utilizing Autocorrelation is proposed to model the stochastic variation of traffic conditions, and subsequently, predict the traffic conditions. Using autocorrelation of the time series samples of density and flow which are collected from segments...

the high pressure behavior of the structural and electronic properties of kc1 is studied with use of the density functional pseudopotential method within local-density approximation. atzero pressure, the rocksalt phase is found to be lower in energy than cscl structure. however, we predict a phase transition into csci structure at a pressure of about 1.5 gpa. the calculated ground state propert...

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...

the relative stability of hydrogen-bonded of molybdate-phosphonic acid (mpa) complex (1:2) ingas phase has been carried out using density functional theory (dft) methods. the methods are usedfor calculations are b3lyp, bp86 and b3pw91 that have been studied in two series of basis sets: d95**and 6-31+g(d,p) for hydrogen and oxygen atoms; lanl2dz for mo and phosphorus. predictedhydrogen-bond geom...