نتایج جستجو برای: hückel model
تعداد نتایج: 2104715 فیلتر نتایج به سال:
The Yale stellar evolution code has been modified to use the OPAL equation of state tables (Rogers 1994). Stellar models and isochrones were constructed for low metallicity systems (−2.8 ≤ [Fe/H] ≤ −0.6). Above M ∼ 0.7M⊙ , the isochrones are very similar to those which are constructed using an equation of state which includes the analytical Debye-Hückel correction at high temperatures. The abso...
In this report, a molecular Debye-Hückel theory for ionic fluids is developed. Starting from the macroscopic Maxwell equations for bulk systems, the dispersion relation leads to a generalized Debye-Hückel theory which is related to the dressed ion theory in the static case. Due to the multi-pole structure of dielectric function of ionic fluids, the electric potential around a single ion has a m...
Coulomb corrections to the equation of state of degenerate matter are usually described by Debye-Hückel theory; however, recent studies have considered modifications of thermodynamic quantities which are caused by the interactions of charged particles beyond the Debye-Hückel approximation. Based on the weakly-coupled plasma limit, the formulae for the physical properties of non-ideal effects on...
A previous analytical investigation of the generalized Born (GB) implicit solvation model is extended to solvents of nonzero ionic strength. The GB model with salt effects (GB-SE) is shown to resemble the Debye-Hückel-like screening model (DESMO), a polarizable continuum model (PCM) that we have recently developed for salty solutions. DESMO may be regarded either as a generalization of the cond...
The solubility of KNO3 in the mixed solvent (water 85%+methanol 15%) were determined by using solvent evaporating method at different temperatures (25, 30, 40, 50, 60 ;C). In addition the equilibrium constant of ion pair formation, KIP, for K+NO3 – ion-pair on the basis of Fuoss contact ion pair model was calculated. Upon choosing the extended Debye-Hückel model for estimating the mean activity...
We propose a Debye-Hückel-like screening model (DESMO) that generalizes the familiar conductor-like screening model (COSMO) to solvents with non-zero ionic strength and furthermore provides a numerical generalization of the Debye-Hückel model that is applicable to non-spherical solute cavities. The numerical implementation of DESMO is based upon the switching/Gaussian (SWIG) method for smooth c...
The conformational flexibility of the expanded porphyrins allows them to achieve different topologies with distinct aromaticities and nonlinear optical properties (NLOP). For instance, it is possible to switch between Möbius and Hückel topologies applying only small changes in the external conditions or in the structure of the ring. In this work, we evaluate the electronic and vibrational contr...
In their seminal paper of 1923, Debye and Hückel provided the first appropriate description effect ionic strength on thermodynamic properties dilute electrolyte solutions. This landmark work paved way for what was later called primitive model electrolytes. At this level, an solution is modeled as a collection charged hard spheres in dielectric continuum that manifests itself only through its co...
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