Related papers: The free energy of grain boundaries from atomistic…
We extend the Carath\'{e}odory principle of the Second Law to quantum thermodynamics with energy levels depending on macroscopic variables, such as volume and magnetic field. This extension introduces the concept of Quantum Thermodynamic…
Gravitational thermodynamics and gravitoscalar thermodynamics with $S^2 \times \mathbb{R}$ boundary geometry are investigated through the partition function, assuming that all Euclidean saddle point geometries contribute to the path…
We present a partial free energy profile for the homogeneous nucleation of ice using an all-atom model of water at low supercooling, at which ice growth dynamics are reasonably accessible to simulation. We demonstrate that the free energy…
We investigate relations between spatial properties of the free energy and the radius of Gaussian curvature of the underlying curved lattice geometries. For this purpose we derive recurrence relations for the analysis of the free energy…
A theory for thermodynamic induction (TI) under isothermal conditions is presented. This includes a treatment of the Helmholtz free energy budget available for a gate variable to utilize towards aiding another variable's approach towards…
We describe a molecular dynamics framework for the direct calculation of the short-ranged structural forces underlying grain-boundary premelting and grain-coalescence in solidification. The method is applied in a comparative study of (i) a…
Obtaining the free energy of large molecules from quantum mechanical energy functions is a longstanding challenge. We describe a method that allows us to estimate, at the quantum mechanical level, the harmonic contributions to the…
Many phenomena of strongly correlated materials are encapsulated in the Fermi-Hubbard model whose thermodynamical properties can be computed from its grand canonical potential according to standard procedures. In general, there is no closed…
We describe a technique for constraining macroscopic fluctuations in thermodynamic variables well-suited for Monte Carlo (MC) simulations of multiphase equilibria. In particular for multicomponent systems this amounts to a statistical…
A thermodynamic integration (TI) protocol incorporating dummy atoms is introduced to calculate free energy differences for disulfide bond formation in proteins. This method successfully reproduces experimental redox potentials for multiple…
We calculate the free energy, entropy and pressure of the Quark Gluon Plasma (QGP) at finite temperature and density with a given fraction of spin-up and spin-down quarks using a MIT bag model with corrections up to ${\cal O} (g^4 \ln…
Using the chemical potential of a solid in a dissolved state or the corresponding component of the chemical potential tensor at equilibrium with the solution, a new concept of grand thermodynamic potential for solids has been suggested.…
Symmetry energy, temperature and density at the time of the intermediate mass fragment formation are determined in a self-consistent manner, using the experimentally reconstructed primary hot isotope yields and anti-symmetrized molecular…
Gluon and quark contributions to the thermodynamic potential (free energy) of a (2+1)-dimensional QCD model at finite temperature in the background of a constant homogeneous chromomagnetic field H combined with A_0 condensate are…
This thesis introduces a framework that is able to describe general many-body coarse-grained interactions. We make use of this to describe the free energy surface as a cluster expansion in terms of monomer, dimer, and trimer terms. The…
We extract values for the free symmetry energy as a function of the fragment size (the proton number Z) from antisymmetrized molecular dynamics (AMD) calculations of calcium collisions. Simple statistical physics describe well the…
Grain boundary sliding (GBS) is a key deformation mechanism at high homologous temperatures in polycrystalline materials, however, its intrinsic behavior is often obscured by additional strain accommodation processes. In this study,…
Sequences of experimental ground-state energies are mapped onto concave patterns cured from convexities due to pairing and/or shell effects. The same patterns, completed by a list of excitation energies, can be used to give numerical…
Sets of free energy differences are useful for finding the equilibria of chemical reactions, while absolute free energies have little physical meaning. However finding the relative free energy between two macrostates by subtraction of their…
Coupled grain boundary (GB) motion has been studied in a two-dimensional tricrystal where a cylindrical grain is embedded at the center of the planar GB of a large bicrystal. Kinetic relations for GB dynamics, grain orientations, and…