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International Journal of Thermophysics (15729567)18(5)pp. 1197-1216
A general equation of state, originally proposed for compressed solids by Parsafar and Mason, has been successfully applied to dense fluids. The equation was tested with experimental data for 13 fluids, including polar, nonpolar, saturated and unsaturated hydrocarbons, strongly hydrogen bonded, and quantum fluids. This equation works well for densities larger than the Boyle density ρB [1/ρB = TB dB2(TB)/dT, where B2(TB) is the second virial coefficient at the Boyle temperature, at which B2 = 0] and for a wide temperature range, specifically from the triple point to the highest temperature for which the experimental measurements have been reported. The equation is used to predict some important known regularities for dense fluids, like the common bulk modulus and the common compression points, and the Tait-Murnaghan equation. Regarding the common points, the equation of state predicts that such common points are only a low-temperature characteristic of dense fluids, as verified experimentally. It is also found that the temperature dependence of the parameters of the equation of state differs from those given for the compressed solids. Specifically they are given by Ai(T) = ai + biT + ciT2 - diT ln(T).
Journal of Physical Chemistry B (15205207)101(42)pp. 8578-8583
In the present work the existence of a common compression factor point for binary mixtures has been investigated, both experimentally and theoretically. We found that the linear isotherm regularity (LIR) is able to predict the common compression factor point and the common bulk modulus point for binary mixtures, as well as pure dense fluids. An important conclusion deduced from this work is that a physical interpretation for such points may be given using LIR. The LIR along with the mean geometric approximation (MGA) have been used to relate the density at the common points of a mixture to those of its pure components. The numerical investigation shows that such a relation may be represented by a quadratic function in terms of the system composition for most mixtures. However, we have found that such a quadratic relation is generally valid for all investigated mixtures. An important result obtained from this work is that we may get information about the magnitude of interactions between unlike molecules, compared to those of like interactions. Such a result can be used to predict the deviation of a solution from ideality without having any vapor pressure data.
Journal of Physical Chemistry A (15205215)107(33)pp. 6476-6482
Electronic, structural, and spectroscopic properties of the ground-state neutral and singly ionized mono-, di-, tri-, and tetrafluoropyrroles are studied using ab initio and density functional theory quantum mechanical methods. The effects of the number and position of the substituents on the electrochemical properties of the pyrrole ring have been studied. Using the optimized structures obtained for these molecules and their cations, IR and NMR spectra have been calculated and analyzed. The results of this study, including charge- and spin-density distribution analyses, show that among all of these compounds 3-fluoropyrrole and 3,4-difluoropyrrole have the most suitable conditions for electropolymerization.
Journal of Physics B: Atomic, Molecular and Optical Physics (09534075)37(20)pp. 4143-4157
Ionization of the hydrogen molecular ion under linearly polarized intense laser fields is simulated by direct solution of the fixed-nuclei time-dependent Schrödinger equation for X = 790 nm and 1 = 1 × 1014 W cm-2. Different adaptive grids used in this study produced very similar results. The results are in agreement with, and thus support, the results of recent calculations carried out by other researchers. Detailed structure of the ionization rates is presented which has not been reported so far in the literature. The use of the virtual detector method resulted in more details of the ionization rates of the hydrogen ion molecule and hydrogen atom. This method especially allowed a simultaneous detection of the parallel and perpendicular components of the ionization rates.
Khosravi-darani, K., Sabzyan, H., Zeini-isfahani, A., Parsafar, G.
Publication Date: 2004
Iranian Journal Of Chemistry And Chemical Engineering (10219986)23(2)pp. 45-53
In this work, a more accurate prediction of liquid evaporation flux has been achieved. The statistical rate theory approach, which is recently introduced by Ward and Fang and exact estimation of vapor pressure in the layer adjacent to the liquid-vapor interface have been used for prediction of this flux. Firstly, the existence of an equilibrium layer adjacent to the liquid-vapor interface is considered and the vapor pressure in this layer and its thickness calculated. Subsequently, by using the Fick's second law, an appropriate vapor pressure expression for the pressure of equilibrium layer is derived and by this expression and the statistical rate theory approach, evaporation flux is predicted more accurately than the previous work. Finally, some novel steady state evaporations are simulated and the effects of both liquid and vapor temperature and the effect of the length of the evaporation chamber on the evaporation flux are investigated.
