It has recently become possible to calculate the free energy and other thermodynamic functions of solids and liquids using density functional theory to treat the quantum mechanics of the electrons. We present the main ideas that have made this possible, emphasizing the key role of thermodynamic integration and the importance of well-adapted reference systems in the computation of the free energ...

Analysis of the approximations used in the van Hove-BCS theory. Abstract An analysis of the different approaches used within the van Hove BCS model for the high temperature superconductors has been done. How far the employment of an asymptotic expression for the density of states underestimates the thermodynamic parameters, as for example, the critical temperature, the gap at zero temperature, ...

Multi-objective genetic algorithms (GAs) are used for Pareto approach optimization of thermodynamic cycle of ideal turbojet engines. On this behalf, a new diversity preserving algorithm is proposed to enhance the performance of multi-objective evolutionary algorithms (MOEAs) in optimization problems with more than two objective functions. The important conflicting thermodynamic objectives that ...

A new model of non-equilibrium thermodynamic states has been investigated on the basis of the fact that all thermodynamic variables can be derived from partition functions. We have thus attempted to define partition functions for non-equilibrium conditions by introducing the concept of pseudo-temperature distributions. These pseudo-temperatures are configurational in origin and distinct from ki...

Chemical composition of interfaces—free surfaces and grain boundaries—is generally described by the Langmuir–McLean segregation isotherm controlled by Gibbs energy of segregation. Various components of the Gibbs energy of segregation, the standard and the excess ones as well as other thermodynamic state functions—enthalpy, entropy and volume—of interfacial segregation are derived and their phys...

(1) In the previous lectures the behavior of the macroscopic thermodynamic functions of systems in equilibrium near critical points has been discussed. Notations for the various exponents describing the critical singularities have been introduced and the connections between them have been described [l]. In this talk we enter the microscopic domain by studying the correlation fun...

In “Is the Frobenius Matrix Norm Induced?”, the authors ask whether the Frobenius and the norms are induced. There, they claimed that the Frobenius norm is not induced and, consequently, conjectured that the norm may not be induced. In this note, it is shown that the Frobenius norm is induced on particular matrix spaces. It is then shown that the norm is in fact induced on a particular matrix-v...

We present an algorithm to evaluate large deviation functions associated to historydependent observables. Instead of relying on a time discretisation procedure to approximate the dynamics, we provide a direct continuous-time algorithm valuable for systems with multiple time scales, thus extending the work of Giardinà, Kurchan and Peliti [1]. The procedure is supplemented with a thermodynamic-in...

In this paper we used a previously reported model for examining the adsorption of nonelectrolytes in solution by solid adsorbents to study the adsorption of lithium(I) cations by acid and sodium amberlites, which is an ion-exchange process. Based on the results, both are equilibrium processes and obey a kinetic law with a unity partial order in the Li+ concentration. The kinetic results were us...

The basic results in calculations of the thermodynamic functions of electromagnetic field in the background of a dilute dielectric ball at zero and finite temperature are presented. Summation over the angular momentum values is accomplished in a closed form by making use of the addition theorem for the relevant Bessel functions. The behavior of the thermodynamic characteristics in the low and h...