In prior work, we have shown how to compute global network entropy using a heat bath analogy and Maxwell-Boltzmann statistics. In this work, we show how to project out edge-entropy components so that the detailed distribution of entropy across the edges of a network can be computed. This is particularly useful if the analysis of non-homogeneous networks with a strong community as hub structure ...

In this article we present a derivation of the thermal equations of state of ideal quantum gases by using solely dimensional analysis, thermodynamic considerations and simple physical arguments. The thermodynamic relations of gases depend strongly on the energymomentum relation of the gas particles and on their spin, i.e., whether the particles are fermions or bosons. The energy-momentum relati...

Solar cells efficiency limits can be calculated either by thermodynamic or detailed balance approaches. For a single energy (i.e., single junction) solar cell, detailed balance equations are identical to the thermodynamic equations. However, standard detailed balance techniques cannot be directly used to analyze new approaches for higher efficiency solar cells if mechanisms other than radiative...

We propose a new parametrization of dark energy motivated by thermodynamics. To this aim, we consider Padé polynomials to reconstruct the form deceleration parameter adequate describe different epochs cosmic history and divergence-free in far future. The proposed scenario also fulfils demand structure formation contains ?CDM model as limiting case. Thus, numerical analysis at both background pe...

This report presents the application of polynomial regression for estimating free energy differences using thermodynamic integration data, i.e., slope of free energy with respect to the switching variable lambda. We employ linear regression to construct a polynomial that optimally fits the thermodynamic integration data, and thus reduces the bias and uncertainty of the resulting free energy est...

Ewald summation and physically equivalent methods such as particle-mesh Ewald, kubic-harmonic expansions, or Lekner sums are commonly used to calculate long-range electrostatic interactions in computer simulations of polar and charged substances. The calculation of pressures in such systems is investigated. We find that the virial and thermodynamic pressures differ because of the explicit volum...

The thesis consists of two projects. In the first project, we present a software that analyses RNA secondary structures and compares them. The goal of this software is to find the differences between two secondary structures (experimental or predicted) in order to improve or compare algorithms for predicting secondary structures. Then, a comparison between secondary structures predicted by the ...

A general set of methods is presented for calculating chemical potentials in solid and liquid mixtures using ab initio techniques based on density functional theory ~DFT!. The methods are designed to give an ab initio approach to treating chemical equilibrium between coexisting solid and liquid solutions, and particularly the partitioning ratios of solutes between such solutions. For the liquid...

We study the stability of orientationally disordered crystal phases in a suspension of colloidal hard dumbbells using Monte Carlo simulations. For dumbbell bond length L/σ < 0.4 with L the separation of the two spheres of the dumbbell and σ the diameter of the spheres, we determine the difference in Helmholtz free energy of a plastic crystal with a hexagonal-close-packed (hcp) and a face-center...

In this research, HMX energy derivatives with different carbon-containing fullerenes in different temperature conditions were studied using density functional theory. For this purpose, the materials were first geometric optimized, then the thermodynamic parameters were calculated for all of them. Then, the process of changing the energy-dependent parameters such as specific heat capacity, entha...