DIFFUSION IN MULTICOMPONENT METALLIC SYSTEMS: VI. SOME THERMODYNAMIC PROPERTIES OF THE D MATRIX AND THE CORRESPONDING SOLUTIONS OF THE DIFFUSION EQUATIONS

1963 ◽  
Vol 41 (12) ◽  
pp. 2166-2173 ◽  
Author(s):  
J. S. Kirkaldy ◽  
D. Weichert ◽  
Zia-Ul- Haq
Keyword(s):  
Free Energy ◽  
Thermodynamic Properties ◽  
Stability Condition ◽  
Stable Solution ◽  
Positive Definite ◽  
Diffusion Equations ◽  
Second Law ◽  
Isothermal Diffusion ◽  
Gibb’S Free Energy ◽  
The Stability

The second law requirement that the Onsager L matrix for isothermal diffusion in a stable solution be positive definite and the stability condition for such a solution that the Hessian of the Gibb's free energy be positive definite impose on the diffusion D matrix the condition that it always have real and positive eigenvalues. This condition ensures that solutions of the differential equations for diffusion will always relax in a nonperiodic way.

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.

A thermodynamic approach to mechanical stability of nanosized particles

Open Physics ◽  
2003 ◽  
Vol 1 (2) ◽  
Author(s):  
Vladimir Samsonov ◽  
Nikolay Sdobnyakov
Keyword(s):  
Surface Tension ◽  
Free Energy ◽  
Stability Condition ◽  
Mechanical Stability ◽  
Noble Gas ◽  
Stability Limit ◽  
Gas Clusters ◽  
The Stability ◽  
The Second Variation ◽  
Nonpolar Organic

AbstractThermodynamic stability conditions for nanoparticles (resulting from non-negativity of the second variation of the free energy) have been analyzed for two cases: (i) a nonvolatile nanosized particle with the size-dependent surface tension; (ii) the limiting case of larger objects when the surface tension takes its macroscopic value. It has been shown that the mechanical stability of a nanoparticle, i.e. its stability relative to the volume fluctuations, is defined by an interplay between the excess (“surface”) free energy and the volumetric elastic energy. According to the results obtained, noble gas clusters and metal nanoparticles satisfy the mechanical stability condition. At the same time, water nanodrops, as well as nanoparticles presented by nonpolar organic molecules, correspond to the stability limit. Among the investigated systems, the stability condition is not carried out for n-Pentane clusters.

scholarly journals Computational Analysis of the Stability of 2D Heat Equation on Elliptical Domain Using Finite Difference Method

2020 ◽  
pp. 8-19
Author(s):  
Mehwish Naz Rajput ◽  
Asif Ali Shaikh ◽  
Shakeel Ahmed Kamboh
Keyword(s):  
Finite Difference ◽  
Finite Difference Method ◽  
Heat Equation ◽  
Stability Condition ◽  
Difference Method ◽  
Stable Solution ◽  
Finite Difference Schemes ◽  
Step Size ◽  
Stability Range ◽  
The Stability

Aims: The aim and objective of the study to derive and analyze the stability of the finite difference schemes in relation to the irregularity of domain. Study Design: First of all, an elliptical domain has been constructed with the governing two dimensional (2D) heat equation that is discretized using the Finite Difference Method (FDM). Then the stability condition has been defined and the numerical solution by writing MATLAB codes has been obtained with the stable values of time domain. Place and Duration of Study: The work has been jointly conducted at the MUET, Jamshoro and QUEST, Nawabshah Pakistan from January 2019 to December 2019.  Methodology: The stability condition over an elliptical domain with the non-uniform step size depending upon the boundary tracing function is derived by using Von Neumann method. Results: From the results it was revealed that stability region for the small number of mesh points remains larger and gets smaller as the number of mesh nodes is increased. Moreover, the ranges for the time steps are defined for varied spatial step sizes that help to find the stable solution. Conclusion: The corresponding stability range for number of nodes N=10, 20, 30, 40, 50, and 60 was found respectively. Within this range the solution remains smooth as time increases. The results of this study attempt to provide the stable solution of partial differential equations on irregular domains.

scholarly journals The stability condition for the FDTD of the optical diffusion equations

2019 ◽  
Vol 27 (1) ◽  
pp. 81-89
Author(s):  
Hidemitsu Toba ◽  
Satoru Odate ◽  
Katsura Otaki ◽  
Goro Nishimura
Keyword(s):  
Stability Condition ◽  
Diffusion Equations ◽  
The Stability

First and second laws of thermodynamics: relationship, “inconsistency”, hidden effects

2020 ◽  
pp. 63-73
Author(s):  
A. M. Savchenko ◽  
Yu. V. Konovalov ◽  
A. V. Laushkin
Keyword(s):  
Free Energy ◽  
Internal Energy ◽  
Second Law Of Thermodynamics ◽  
Second Law ◽  
Entropy Of Mixing ◽  
Ideal Mixing ◽  
Laws Of Thermodynamics ◽  
Relationship Of ◽  
The Relationship

The relationship of the first and second laws of thermodynamics based on their energy nature is considered. It is noted that the processes described by the second law of thermodynamics often take place hidden within the system, which makes it difficult to detect them. Nevertheless, even with ideal mixing, an increase in the internal energy of the system occurs, numerically equal to an increase in free energy. The largest contribution to the change in the value of free energy is made by the entropy of mixing, which has energy significance. The entropy of mixing can do the job, which is confirmed in particular by osmotic processes.

Examining sharp restart in a Monte Carlo method for the linearized Poisson–Boltzmann equation

2020 ◽  
Vol 26 (3) ◽  
pp. 223-244
Author(s):  
W. John Thrasher ◽  
Michael Mascagni
Keyword(s):  
Monte Carlo ◽  
Free Energy ◽  
Monte Carlo Algorithm ◽  
Significant Bias ◽  
Poisson Boltzmann ◽  
Electrostatic Free Energy ◽  
Poisson Boltzmann Equation ◽  
The Stability ◽  
Potential Methods ◽  
The Individual

AbstractIt has been shown that when using a Monte Carlo algorithm to estimate the electrostatic free energy of a biomolecule in a solution, individual random walks can become entrapped in the geometry. We examine a proposed solution, using a sharp restart during the Walk-on-Subdomains step, in more detail. We show that the point at which this solution introduces significant bias is related to properties intrinsic to the molecule being examined. We also examine two potential methods of generating a sharp restart point and show that they both cause no significant bias in the examined molecules and increase the stability of the run times of the individual walks.

scholarly journals A thermodynamic approach to rate-type models in deformable ferroelectrics

2020 ◽  
Author(s):  
Claudio Giorgi ◽  
Angelo Morro
Keyword(s):  
Free Energy ◽  
Electric Field ◽  
Second Law Of Thermodynamics ◽  
Second Law ◽  
Energy Models ◽  
Polarization Electric Field ◽  
Field Plane ◽  
Vector Valued ◽  
Rate Type ◽  
Hysteretic Properties

AbstractThe purpose of the paper is to establish vector-valued rate-type models for the hysteretic properties in deformable ferroelectrics within the framework of continuum thermodynamics. Unlike electroelasticity and piezoelectricity, in ferroelectricity both the polarization and the electric field are simultaneously independent variables so that the constitutive functions depend on both. This viewpoint is naturally related to the fact that an hysteresis loop is a closed curve in the polarization–electric field plane. For the sake of generality, the deformation of the material and the dependence on the temperature are allowed to occur. The constitutive functions are required to be consistent with the principle of objectivity and the second law of thermodynamics. Objectivity implies that the constitutive equations are form invariant within the set of Euclidean frames. Among other results, the second law requires a general property on the relation between the polarization and the electric field via a differential equation. This equation shows a dependence fully characterized by two quantities: the free energy and a function which is related to the dissipative character of the hysteresis. As a consequence, different hysteresis models may have the same free energy. Models compatible with thermodynamics are then determined by appropriate selections of the free energy and of the dissipative part. Correspondingly, major and minor hysteretic loops are plotted.

scholarly journals Causality and stability conditions of a conformal charged fluid

2020 ◽  
Vol 2020 (8) ◽  
Author(s):  
Farid Taghinavaz
Keyword(s):  
Chemical Potential ◽  
Second Law Of Thermodynamics ◽  
Dense Medium ◽  
Wave Number ◽  
Second Law ◽  
Stability Conditions ◽  
Charged Fluid ◽  
Large Wave ◽  
The Stability ◽  
Large Wave Number

Abstract In this paper, I study the conditions imposed on a normal charged fluid so that the causality and stability criteria hold for this fluid. I adopt the newly developed General Frame (GF) notion in the relativistic hydrodynamics framework which states that hydrodynamic frames have to be fixed after applying the stability and causality conditions. To do this, I take a charged conformal matter in the flat and 3 + 1 dimension to analyze better these conditions. The causality condition is applied by looking to the asymptotic velocity of sound hydro modes at the large wave number limit and stability conditions are imposed by looking to the imaginary parts of hydro modes as well as the Routh-Hurwitz criteria. By fixing some of the transports, the suitable spaces for other ones are derived. I observe that in a dense medium having a finite U(1) charge with chemical potential μ0, negative values for transports appear and the second law of thermodynamics has not ruled out the existence of such values. Sign of scalar transports are not limited by any constraints and just a combination of vector transports is limited by the second law of thermodynamic. Also numerically it is proved that the most favorable region for transports $$ {\tilde{\upgamma}}_{1,2}, $$ γ ˜ 1 , 2 , coefficients of the dissipative terms of the current, is of negative values.

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.

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