it seems using the maxwell-stefan (m-s) diffusion model in combination with the vacancy solutiontheory (vst) and the single-component adsorption data provides a superior, qualitative, andquantitative prediction of diffusion in zeolites. in the m-s formulation, thermodynamic factor (г) isan essential parameter which must be estimated by an adsorption isotherm. researchers usually utilizethe simp...

In this study, artificial neural network was used to predict the surface tension of 20 hydrocarbon mixtures. Experimental data was divided into two parts (70% for training and 30% for testing). Optimal configuration of the network was obtained with minimization of prediction error on testing data. The accuracy of our proposed model was compared with four well-known empirical equations. The arti...

Jun Zhang, Jiri Vala, Shankar Sastry, and K. Birgitta Whaley Department of Electrical Engineering and Computer Sciences, University of California, Berkeley, California 94720 Department of Chemistry and Pitzer Center for Theoretical Chemistry, University of California, Berkeley, California 94720 Mathematical Sciences Research Institute, 1000 Centennial Drive, Berkeley, California 94720 ~Received...

The thermodynamic properties of fluids can be predicted using the global equations of state. Among these thermodynamic properties of fluids, we choose the densities of the liquid and vapor phases. This paper considers the application of the crossover model to the vapor-liquid rectilinear diameter of sulfurhexafluoride. We also present a comparison of the crossover model equation with ...

we have investigated the electronic structure and thermodynamic properties of supercell of the
-al2o3 by first-principles calculation in framework of density functional theory (dft) and full potential linearized augmented plane wave (fp-lapw) with generalized gradient approximation (gga) and by quasi-harmonic debye model. our calculated value for direct band gap of α-al2o3 is 7.2 ev which is v...

Reverse micellar systems are nanofluids with unique properties that make them attractive in high selectivity separation processes, especially for biological compounds. Understanding the phase behavior and thermodynamic properties of these nanosystems is the first step in process design. Separation of components by these nanosystems is performed upon contact of aqueous and reverse micellar phase...

Solubility of hydrocarbons in water is important due to ecological concerns and new restrictions on the existence of organic pollutants in water streams. Also, the creation of a thermodynamic model has required an advanced study of the phase equilibrium between water (as a basis for the widest spread muds and amines) and gas hydrocarbon phases in wide temperature and pressure ranges. Therefore,...

Recent years have seen a tremendous progress in the microscopic theoretical treatment of surfaces and processes on surfaces. While some decades ago a phenomenological thermodynamic approach was dominant, a variety of surface properties can now be described from first principles, i.e. without invoking any empirical parameters. Consequently, the field of theoretical surface science is no longer l...