Related papers: Automated free energy calculation from atomistic s…
We present a simple, fast, and reliable method to compute the melting curves of materials with ab initio molecular dynamics. It is based on the two-phase thermodynamic model of [Lin et al., J. Chem. Phys. 119, 11792 (2003)] and its improved…
We present a method for determining the free energy of coexisting states from irreversible work measurements. Our approach is based on a fluctuation relation that is valid for dissipative transformations in partially equilibrated systems.…
How much free energy is irreversibly lost during a thermodynamic process? For deterministic protocols, lower bounds on energy dissipation arise from the thermodynamic friction associated with pushing a system out of equilibrium in finite…
The high-temperature cubic-tetragonal phase transition of pure stoichiometric zirconia is studied by molecular dynamics (MD) simulations and within the framework of the Landau theory of phase transformations. The interatomic forces are…
Fluctuation relations allow for the computation of equilibrium properties, like free energy, from an ensemble of non-equilibrium dynamics simulations. Computing them for quantum systems, however, can be difficult, as performing dynamic…
The solid-liquid interface free energy \gamma sl is a key parameter controlling nucleation and growth during solidification and other phenomena. There are intrinsic difficulties in obtaining accurate experimental values, and the previous…
We propose a method to evaluate the Gibbs free energy from constant-volume first-principles phonon calculations. The volume integral of the pressure is performed by determining the volume and the bulk modulus in equilibrium at finite…
The free-free opacity in dense systems is a property that both tests our fundamental understanding of correlated many-body systems, and is needed to understand the radiative properties of high energy-density plasmas. Despite its importance,…
A review of computations of free energy for Gibbs states on stationary but not static gravitational and gauge backgrounds is given. On these backgrounds wave equations for free fields are reduced to eigen-value problems which depend…
Based on simplifications of previous numerical calculations [Graf and L\"{o}wen, Phys. Rev. E \textbf{59}, 1932 (1999)], we propose algebraic free energy expressions for the smectic-A liquid crystal phase and the crystal phases of hard…
Understanding thermodynamics in liquids at the atomic level is challenging because of strong atomic interactions and lack of symmetry. Recent prior theoretical works have focused on describing heat capacity of liquids in terms of…
We compute the free energy of asymmetric nuclear matter in a Brueckner-Hartree-Fock approach at finite temperature, paying particular attention to the dependence on isospin asymmetry. The first- and second-order symmetry energies are…
Chemical theories involving thermodynamical equilibrium states invariably utilize statistical mechanical equilibrium density distributions. Here, a definition of heat-work transformation termed thermo mechanical coherence is first made, and…
A recent result, relating the (irreversible) work performed on a system during a non-quasistatic process, to the Helmholtz free energy difference between two equilibrium states of the system, is discussed. A proof of this result is given…
This paper extends our earlier studies of free energy functions of density and crystalline order parameters for models of supercooled water, which allows us to examine the possibility of two distinct metastable liquid phases [J. Chem. Phys.…
The bootstrap method has proven useful for a wide range of matrix models. Here, we show that the computed momenta can be used to reconstruct the underlying eigenvalue probability distribution, which in turn allows us to compute the free…
Complex systems produce high-dimensional signals that lack macroscopic variables analogous to entropy, temperature, or free energy. This work introduces a thermoinformational formulation that derives entropy, internal energy, temperature,…
We propose a method of free energy calculation for a system of interacting particles arranged in a Bravais lattice. It will be shown how to treat divergences for infinite unbounded systems with "catastrophic" potetntials like Coulomb and…
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…
Simple application of the Einstein model combined with the elastic description of solid state is developed. The frequency of quantum oscillators has been assumed as volume dependent and, furthermore, elastic energy terms of static character…