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Conventional derivations of phase boundaries from the Clausius-Clapeyron (CC) relation often employ the constant latent heat approximation to maintain analytical functions of the sublimation and boiling curves. To address the complex…
We have developed a thorough and accurate method of determining anharmonic free energies, the temperature dependent effective potential technique (TDEP). It is based on \emph{ab initio} molecular dynamics followed by a mapping onto a model…
Using a multicanonical Metropolis algorithm we have performed Monte Carlo simulations of the 3D 3-state Potts model on $L^3$ lattices with L=20, 30, 40, 50. Covering a range of inverse temperatures from $\beta_{\min}=0$ to…
We consider critical models in one dimension. We study the ground state in thermodynamic limit [infinite lattice]. Following Bennett, Bernstein, Popescu, and Schumacher, we use the entropy of a sub-system as a measure of entanglement. We…
We present a mode-coupling theory (MCT) for the high-density dynamics of two-dimensional spherical active Brownian particles (ABP). The theory is based on the integration-through-transients (ITT) formalism and hence provides a starting…
The nonequilibrium thermodynamics feature of a Brownian motor operating between two different heat baths is explored as a function of time $t$. Using the Gibbs entropy and Schnakenberg microscopic stochastic approach, we find exact closed…
A method for the calculation of the damping rate due to electron-hole pair excitation for atomic and molecular motion at metal surfaces is presented. The theoretical basis is provided by Time Dependent Density Functional Theory (TDDFT) in…
The thesis focuses on the prediction of solvation thermodynamics using integral equation theories. Our main goal is to improve the approach using a rational correction. We achieve it by extending recently introduced pressure correction, and…
High-entropy alloys and ceramics containing at least five principal elements have recently received high attention for various mechanical and functional applications. The application of severe plastic deformation (SPD), particularly the…
We study the finite temperature properties of two-component fermionic atoms trapped in a two-dimensional optical lattice. We apply the self-energy functional approach to the two-dimensional Hubbard model with a harmonic trapping potential,…
Measuring the complexity of high-dimensional data in physical systems becomes a critical factor in determining the information and quality of the systems. However, traditional metrics, such as Lyapunov exponent, fractal dimension, and…
Molecular Density Functional Theory (MDFT) offers an efficient implicit- solvent method to estimate molecule solvation free-energies whereas conserving a fully molecular representation of the solvent. Even within a second order ap-…
The leading order terms in a curvature expansion of the surface tension, the Tolman length (first order), and rigidities (second order) have been shown to play an important role in the description of nucleation processes. This work presents…
The entropy conservative/stable algorithm of Friedrich~\etal (2018) for hyperbolic conservation laws on nonconforming p-refined/coarsened Cartesian grids, is extended to curvilinear grids for the compressible Euler equations. The primary…
A static self-gravitating electrically charged spherical thin shell embedded in a (3+1)-dimensional spacetime is used to study the thermodynamic and entropic properties of the corresponding spacetime. Inside the shell, the spacetime is…
The classical Density Functional Theory (DFT) is introduced as an application of entropic inference for inhomogeneous fluids at thermal equilibrium. It is shown that entropic inference reproduces the variational principle of DFT when…
Previously, it has been shown that the direct correlation function for a Lennard-Jones fluid could be modeled by a sum of that for hard-spheres, a mean-field tail and a simple linear correction in the core region constructed so as to…
A unified formulation of the density functional theory is constructed on the foundations of entropic inference in both the classical and the quantum regimes. The theory is introduced as an application of entropic inference for inhomogeneous…
Electromechanics in fluids describes the response of the number density to electric fields, and thus provides a powerful means by which to control the behavior of liquids. While continuum approaches have proven successful in describing…
We compute the temperature-dependent barrier for alpha-relaxations in several liquids, without adjustable parameters, using experimentally determined elastic, structural, and calorimetric data. We employ the random first order…