Modeling of the Thermodynamic Properties of Liquid Fe-Ni and Fe-Co Alloys From the Surface Tension Data

2011 ◽  
Vol 56 (1) ◽  
pp. 13-23 ◽  
Author(s):  
W. Gąsior ◽  
P. Fima ◽  
Z. Moser
Keyword(s):  
Surface Tension ◽  
Free Energy ◽  
Surface Layer ◽  
Thermodynamic Properties ◽  
Gibbs Free Energy ◽  
Thermodynamic Data ◽  
Excess Gibbs Free Energy ◽  
Surface Tension Data ◽  
Co Alloys ◽  
Good Agreement

Modeling of the Thermodynamic Properties of Liquid Fe-Ni and Fe-Co Alloys From the Surface Tension DataRecently proposed method of modeling of thermodynamic properties of liquid binary alloys from their surface tension data is described. The method utilizes Melford and Hoar equation, relating surface tension with excess Gibbs free energy, combined with new description of the monatomic surface layer and β parameter. The method is tested on Fe-Ni and Fe-Co alloys and the obtained results show very good agreement with experimental thermodynamic data of other authors. The model allows also to calculate the surface tension from thermodynamic data, and it gives better agreement with experimental results than those modeled with the use of Butler equation and traditionally defined monatomic surface layer and β = 0.83.

scholarly journals Activity of bismuth in liquid Ag-Bi-Ni alloys determined by equilibrium saturation method

2015 ◽  
Vol 51 (1) ◽  
pp. 105-112 ◽  
Author(s):  
P. Fima ◽  
J. Romanowska
Keyword(s):  
Free Energy ◽  
Activity Coefficient ◽  
Gibbs Free Energy ◽  
Mole Fraction ◽  
Thermodynamic Data ◽  
Excess Gibbs Free Energy ◽  
Activity Data ◽  
Experimental Activity ◽  
Ni Alloys ◽  
Saturation Method

Activity coefficients of Bi in liquid Ag-Bi-Ni alloys were experimentally determined by means of the equilibrium saturation method at 1173 and 1273 K. The measurements were carried out for alloy compositions along three sections of fixed Ag to Ni mole fraction ratio equal to 4/1, 3/2, and 2/3. The excess Gibbs free energy of Bi was calculated basing on the experimental activity coefficient data. The experimental activity data were compared to the values calculated for two sets of assessed thermodynamic data.

scholarly journals First-Principles Study of Mechanical and Thermodynamic Properties of Binary and Ternary CoX (X = W and Mo) Intermetallic Compounds

Materials ◽  
2021 ◽  
Vol 14 (6) ◽  
pp. 1404
Author(s):  
Yunfei Yang ◽  
Changhao Wang ◽  
Junhao Sun ◽  
Shilei Li ◽  
Wei Liu ◽  
...  
Keyword(s):  
Free Energy ◽  
Thermodynamic Properties ◽  
Gibbs Free Energy ◽  
Density Functional ◽  
Vibrational Entropy ◽  
Functional Theory ◽  
Lattice Constants ◽  
The Density Functional Theory ◽  
Ductile Behavior ◽  
Pseudo Potential

In this study, the structural, elastic, and thermodynamic properties of DO19 and L12 structured Co3X (X = W, Mo or both W and Mo) and μ structured Co7X6 were investigated using the density functional theory implemented in the pseudo-potential plane wave. The obtained lattice constants were observed to be in good agreement with the available experimental data. With respect to the calculated mechanical properties and Poisson’s ratio, the DO19-Co3X, L12-Co3X, and μ-Co7X6 compounds were noted to be mechanically stable and possessed an optimal ductile behavior; however, L12-Co3X exhibited higher strength and brittleness than DO19-Co3X. Moreover, the quasi-harmonic Debye–Grüneisen approach was confirmed to be valid in describing the temperature-dependent thermodynamic properties of the Co3X and Co7X6 compounds, including heat capacity, vibrational entropy, and Gibbs free energy. Based on the calculated Gibbs free energy of DO19-Co3X and L12-Co7X6, the phase transformation temperatures for DO19-Co3X to L12-Co7X6 were determined and obtained values were noted to match well with the experiment results.

scholarly journals Kinetics and thermodynamic properties related to the drying of 'Cabacinha' pepper fruits

2016 ◽  
Vol 20 (2) ◽  
pp. 174-180 ◽  
Author(s):  
Hellismar W. da Silva ◽  
Renato S. Rodovalho ◽  
Marya F. Velasco ◽  
Camila F. Silva ◽  
Luís S. R. Vale
Keyword(s):  
Experimental Data ◽  
Activation Energy ◽  
Free Energy ◽  
Thermodynamic Properties ◽  
Gibbs Free Energy ◽  
Removal Rate ◽  
Effective Diffusion ◽  
Drying Time ◽  
Three Samples ◽  
Different Temperatures

ABSTRACT The objective of this study was to determine and model the drying kinetics of 'Cabacinha' pepper fruits at different temperatures of the drying air, as well as obtain the thermodynamic properties involved in the drying process of the product. Drying was carried out under controlled conductions of temperature (60, 70, 80, 90 and 100 °C) using three samples of 130 g of fruit, which were weighed periodically until constant mass. The experimental data were adjusted to different mathematical models often used in the representation of fruit drying. Effective diffusion coefficients, calculated from the mathematical model of liquid diffusion, were used to obtain activation energy, enthalpy, entropy and Gibbs free energy. The Midilli model showed the best fit to the experimental data of drying of 'Cabacinha' pepper fruits. The increase in drying temperature promoted an increase in water removal rate, effective diffusion coefficient and Gibbs free energy, besides a reduction in fruit drying time and in the values of entropy and enthalpy. The activation energy for the drying of pepper fruits was 36.09 kJ mol-1.

Probing Inclusion Complexes of Pentoxifylline and Pralidoxim inside Cyclic Oligosaccharides by Physicochemical Methodologies

2019 ◽  
Vol 233 (8) ◽  
pp. 1109-1127
Author(s):  
Biraj Kumar Barman ◽  
Kanak Roy ◽  
Mahendra Nath Roy
Keyword(s):  
Surface Tension ◽  
Free Energy ◽  
Inclusion Complexes ◽  
Apparent Molar Volume ◽  
Nmr Spectra ◽  
Drug Delivery Systems ◽  
Surface Tension Data ◽  
H Nmr ◽  
Ft Ir ◽  
Inclusion Phenomena

Abstract Structurally different Molecules namely Pentoxifylline and Pralidoxim were chosen along with α-cyclodextrin and β-cyclodextrin to study host-guest inclusion phenomena. The formations of host guest inclusion complexes were confirmed by studying 1H-NMR spectra, FT-IR spectra, apparent molar volume and viscosity co-efficient. The stabilities of inclusion complexes were compared calculating the binding constant from UV-VIS spectroscopic study. The 1:1 stoichiometry of the inclusion complexes were also determined by analysing the Jobs plot and surface tension data. The values for Gibbs’ free energy were found negative for both the processes. Based on all the above experiments the inclusion processes were found feasible for both the compounds. These types of inclusion complexes are of high interest in the field of research and industry as these are used as drug delivery systems.

Thermodynamic Excess Functions of Binary Liquid Mixtures with Chain Association of One Component*. Part I: The Excess Gibbs Free Energy GE/RT

1976 ◽  
Vol 31 (12) ◽  
pp. 1651-1660 ◽  
Author(s):  
F. Becker ◽  
M. Kiefer ◽  
P. Rhensius ◽  
H. D. Schäfer
Keyword(s):  
Free Energy ◽  
Gibbs Free Energy ◽  
Chain Length ◽  
Liquid Mixtures ◽  
Binary Liquid Mixtures ◽  
Excess Gibbs Free Energy ◽  
Component Part ◽  
Excess Functions ◽  
Binary Liquid ◽  
Self Association

Abstract In this paper equilibrium models for the calculation of the excess Gibbs free energy of binary liquid mixtures are developed, the component A of which undergoes chain-forming self-association whilst the component B acts as an 'inert' solvent. It is shown that the extension of the well-known chain-association model of Mecke and Kempter, in which the probability of chain prolongation is assumed to be independent of chain length, is unable to establish satisfactory results because it does not exhibit sufficient unsymmetry. Reduction of the probability of chain growth with in-creasing chain length leads to an improved model with the geometric series replaced by the exponential series. This model, in which only two parameters are used, i. e. the equilibrium constants K for mutual solvation of A and B, and ρ for self-association of A, allows fitting of isothermal experimental GE /R T literature data on cycloalkanol-cycloalkane, alkanol-alkane, and NMF -CCl4 systems within the limits of experimental error. Compared with the two-parameter Wilson equation which gives equally small standard deviations, our equilibrium model has the advantage of allowing passage from GE to HE data and of being applicable to liquid-liquid equilibria.

scholarly journals Study of Spectroscopy and Thermodynamic Properties for Phoshours dioxide PO2 Molecular and Influence Study of Bond ( P-O ) on Spectroscopy Properties

2012 ◽  
Vol 9 (4) ◽  
pp. 616-622
Author(s):  
Baghdad Science Journal
Keyword(s):  
Free Energy ◽  
Thermodynamic Properties ◽  
Room Temperature ◽  
Formation Enthalpy ◽  
Heat Of Formation ◽  
Vibration Modes ◽  
Equilibrium Distance ◽  
Atmosphere Pressure ◽  
Gibb’S Free Energy ◽  
Good Agreement

In This research a Spectroscopic complement and Thermodynamic properties for molecule PO2 were studied . That included a calculation of potential energy . From the curve of total energy for molecule at equilibrium distance , for bond (P-O), the degenerated of bond energy was (4.332eV) instate of the vibration modes of ( PO2 ) molecule and frequency that was found active in IR spectra because variable inpolarization and dipole moment for molecule. Also we calculate some thermodynamic parameters of ( PO2 ) such as heat of formation , enthalpy , heat Of capacity , entropy and gibb's free energy Were ( -54.16 kcal/mol , 2366.45 kcal/mol , 10.06 kcal /k/mol , 59.52 kcal /k /mol, -15370.51 kcal / mol ) respectively under condition of room temperature and atmosphere pressure ( 298 k , 1 atm.). We calculate there parameters at various temperature from ( 100 – 3000 ) K . It was found that the obtainded results were in a good agreement with previous experimental facts.

TEMPERATURE DEPENDENCE OF SURFACE TENSION OF LIQUID CRYSTALS AT THE PHASE TRANSITION

1995 ◽  
Vol 09 (03n04) ◽  
pp. 237-242 ◽  
Author(s):  
R. MOLDOVAN ◽  
M. TINTARU ◽  
T. BEICA ◽  
S. FRUNZA ◽  
D. N. STOENESCU
Keyword(s):  
Experimental Data ◽  
Phase Transition ◽  
Surface Tension ◽  
Free Energy ◽  
Surface Layer ◽  
Order Parameter ◽  
Unit Area ◽  
Negative Slope ◽  
First Order ◽  
First Order Transition

The surface tension is calculated as the excess of the free energy per unit area, due to the presence of a surface layer, using Landau–de Gennes expansions, in the hypothesis of a first order transition in the bulk and taking into account the dependence of the surface free energy from the surface tilt angle. The surface order parameter is calculated and surface-ordered phase above the phase transition temperature has been found. A variety of calculated surface tension versus temperature curves with a jump at the phase transition, with positive or negative slope, well describing the experimental data from literature, have been attained.

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