Computation in kinetics I. A general program KILET for simulation and evaluation of kinetic experimental data in multicomponent systems

1989 ◽  
Vol 38 (2) ◽  
pp. 385-393 ◽  
Author(s):  
José Luis González ◽  
Jirí Dusek ◽  
Josef Havel
Keyword(s):  
Experimental Data ◽  
Multicomponent Systems ◽  
General Program ◽  
Simulation And Evaluation

scholarly journals Comparative analyses of thermodynamic properties assessments, performed by geometric models: Application to the Ni-Bi-Zn system

2013 ◽  
Vol 49 (3) ◽  
pp. 347-352 ◽  
Author(s):  
V. Gandova ◽  
G. Vassilev
Keyword(s):  
Experimental Data ◽  
Liquid Phase ◽  
Thermodynamic Properties ◽  
Wide Temperature Range ◽  
Excess Energy ◽  
Energy Calculation ◽  
Thermochemical Properties ◽  
Multicomponent Systems ◽  
Ternary Interaction ◽  
Geometric Models

The thermochemical properties of metals and alloys are essential for the chemists to invent and improve metallurgical and materials? design processes. However, the properties of multicomponent systems are still scarcely known due to experimental difficulties and the large number of related systems. Thus, the modelling of some thermodynamic properties would be advantageous when experimental data are missing. Considering mentioned facts, geometric models to estimate some thermodynamic properties for the liquid phase of the Ni-Bi-Zn systems. The calculations have been performed in a wide temperature range (1000-2000 K). Ternary interaction parameters for the liquid phase allowing molar Gibbs excess energy calculation have been determined.

The Marker Conservation Law in Multiphase Systems

2016 ◽  
Vol 35 (2) ◽  
pp. 209-214 ◽  
Author(s):  
Bartek Wierzba ◽  
Stanisław Wędrychowicz ◽  
Wojciech Skibiński
Keyword(s):  
Experimental Data ◽  
Mechanical Properties ◽  
Mechanical Property ◽  
Kirkendall Effect ◽  
Ti Alloy ◽  
Multicomponent Systems ◽  
Multiphase Systems ◽  
Fundamental Understanding ◽  
Properties Of Materials ◽  
Composition Structure

AbstractThe knowledge of the fundamental understanding such as composition–structure–mechanical property relationships caused by Kirkendall effect is in progress and is used to optimize mechanical properties of materials. In this paper the multiphase systems with low non-stoichiometry are discussed. It is shown that in such systems the drift velocity can be approximated as constant in each phase and determined by Wagner’s integral diffusivity. In this paper the binary in Ni–Ti alloy is discussed; however, the method can be applied to multicomponent systems. The results of the calculations are compared with experimental data.

scholarly journals Drawing PT-phase envelopes and calculating critical points for multicomponent systems using flash calculations

2020 ◽  
Vol 15 (1) ◽  
pp. 46-54
Author(s):  
L. A. Toro
Keyword(s):  
Experimental Data ◽  
Equation Of State ◽  
Critical Points ◽  
Isopropyl Alcohol ◽  
Equations Of State ◽  
Mixing Rules ◽  
Mixing Rule ◽  
Multicomponent Systems ◽  
Activity Coefficient Model ◽  
Robinson Equation

Objectives. This study aims to draw PT-phase envelopes and calculate the critical points for multicomponent systems using flash calculations.Methods. Flash calculations with an equation of state and a mixing rule were used to construct phase envelopes for multicomponent systems. In general, the methodology uses the Soave–RedlichKwong equation of state and Van der Waals mixing rules; and the Peng–Robinson equation of state with Wong–Sandler mixing rules and the non-random two-liquid activity coefficient model.Results. The method was applied to the following mixtures: ethane (1)–butane (2) (four different compositions); ethane (1)–propane (2) (four different compositions); butane (1)–carbon dioxide (2) (three different compositions); C2C3C4C5C6 (one composition); isobutane–methanol–methyl tertbutyl ether–1-butene (one composition); and propylene–water–isopropyl alcohol–diisopropyl ether (one composition).Conclusions. Our results agreed to a large extent with the experimental data available in the literature. For mixtures that contained CO2 , the best results were obtained using the PengRobinson equation of state and the Wong–Sandler mixing rules. Our methodology, based on flash calculations, equations of state, and mixing rules, may be viewed as a shortcut procedure for drawing phase envelopes and estimating critical points of multicomponent systems.

scholarly journals Friedman’s excess free energy and the McMillan–Mayer theory of solutions: Thermodynamics

2012 ◽  
Vol 85 (1) ◽  
pp. 105-113
Author(s):  
Juan Luis Gómez-Estévez
Keyword(s):  
Experimental Data ◽  
Free Energy ◽  
Canonical Ensemble ◽  
Excess Free Energy ◽  
Grand Canonical Ensemble ◽  
Virial Expansion ◽  
Multicomponent Systems ◽  
Real Gas ◽  
Precise Meaning ◽  
Grand Canonical

In his version of the theory of multicomponent systems, Friedman used the analogy which exists between the virial expansion for the osmotic pressure obtained from the McMillan–Mayer (MM) theory of solutions in the grand canonical ensemble and the virial expansion for the pressure of a real gas. For the calculation of the thermodynamic properties of the solution, Friedman proposed a definition for the “excess free energy” that is a reminder of the ancient idea for the “osmotic work”. However, the precise meaning to be attached to his free energy is, within other reasons, not well defined because in osmotic equilibrium the solution is not a closed system and for a given process the total amount of solvent in the solution varies. In this paper, an analysis based on thermodynamics is presented in order to obtain the exact and precise definition for Friedman’s excess free energy and its use in the comparison with the experimental data.

Speed of sound, viscosity, and refractive index of multicomponent systems: analysis of experimental data from the Bertrand–Acree–Burchfield equation

1994 ◽  
Vol 72 (12) ◽  
pp. 2486-2492 ◽  
Author(s):  
J. D. Pandey ◽  
P. Jain ◽  
V. Vyas
Keyword(s):  
Experimental Data ◽  
Refractive Index ◽  
Speed Of Sound ◽  
Systems Analysis ◽  
Reasonable Agreement ◽  
Ternary Mixtures ◽  
Multicomponent Systems

The speed of sound in and the viscosity and refractive index of two ternary mixtures (I) toluene + n-heptane + n-hexane and (II) cyclohexane + n-heptane + n-hexane, and six binary combinations of these constituents have been measured experimentally. The excess values of these properties are calculated and the results are analysed using the Bertrand–Acree–Burchfield (BAB) model. All the experimental and theoretical values are in fairly reasonable agreement.

scholarly journals Surdat: Database of physical properties of lead-free solders

2007 ◽  
Vol 43 (2) ◽  
pp. 125-130 ◽  
Author(s):  
Z. Moser ◽  
W. Gasior ◽  
A. Debski ◽  
J. Pstrus
Keyword(s):  
Experimental Data ◽  
Surface Tension ◽  
Physical Properties ◽  
Lead Free ◽  
Experimental Investigations ◽  
Multicomponent Systems ◽  
Electronic Database ◽  
Pressure Method ◽  
Pure Metals ◽  
Lead Free Solders

The results of investigations, carried out since 1998, of surface tension by the maximum bubble pressure method, and of density by the dilatometric method for pure metals, binary and multicomponent systems have been used to create an electronic database SURDAT of materials for lead-free solders. The database enables also to compare the experimental data of surface tension with the values calculated from Butler's relation and with the literature data of other authors. The base was published at the beginning of the year 2007 as a monograph including the installation program and may by obtained free from the website www.imim.pl. The present version of the SURDAT database will be introduced on the website of the National Institute of Standards and Technology (NIST) together with the new version of Lead-Free Solders base elaborated by NIST. The work on the database is continued. The SURDAT database will be supplemented with new data of surface tension and density for systems already available in the base as well as for new systems and it will be extended by including the results of meniscographic investigations. In the paper there has been offered the instruction for preparing the data for the authors of studies who would like to present the results of their experimental investigations in the SURDAT database.

Microdiffraction Patterns of Small Metallic Particles II; Theoretical Analysis

1982 ◽  
Vol 40 ◽  
pp. 668-669
Author(s):  
A. Gómez ◽  
P. Schabes-Retchkiman ◽  
M. José-Yacamán ◽  
T. Ocaña
Keyword(s):  
Experimental Data ◽  
Electron Diffraction ◽  
Theoretical Analysis ◽  
Size Range ◽  
Dynamical Theory ◽  
Metallic Particles ◽  
Splitting Effect

The splitting effect that is observed in microdiffraction pat-terns of small metallic particles in the size range 50-500 Å can be understood using the dynamical theory of electron diffraction for the case of a crystal containing a finite wedge. For the experimental data we refer to part I of this work in these proceedings.

A standard for transmission electron spectroscopy

1978 ◽  
Vol 36 (1) ◽  
pp. 530-531 ◽  
Author(s):  
Dennis Maher ◽  
David Joy ◽  
Peggy Mochel
Keyword(s):  
Thin Films ◽  
Electron Spectroscopy ◽  
Host Lattice ◽  
Single Element ◽  
Multicomponent Systems ◽  
Transmission Electron ◽  
Major Interest ◽  
Standard Specimens ◽  
Forms Of Carbon ◽  
Electron Energy Loss

A variety of standard specimens is needed in order to systematically investigate the instrumentation, specimen, data reduction and quantitation variables in electron energy-loss spectroscopy (EELS). Pure single element specimens (e.g. various forms of carbon) have received considerable attention to date but certain elements of interest cannot be prepared directly as thin films. Since studies of the first and second row elements in two- or multicomponent systems will be of considerable importance in microanalysis using EELS, there is a need for convenient standards containing these species. For many investigations a standard should contain the desired element, or elements, homogeneously dispersed through a suitable matrix and at an accurately known concentration. These conditions may be met by the technique of implantation.Silicon was chosen as the host lattice since its principal ionization energies, EL23 = 98 eV and Ek = 1843 eV, are well removed from the K-edges of most elements of major interest such as boron (Ek = 188 eV), carbon (Ek = 283 eV), nitrogen (Ek = 400 eV) and oxygen (Ek = 532 eV).

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