Related papers: Computing Gibbs free energy differences by interfa…
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…
An analytic method for deriving the free energy of a three-dimensional Ising-like system near the critical point in a homogeneous external field is developed in the $\rho^6$ model approximation. The mathematical description proposed for…
In this paper, we review the physical concepts of the nonequilibrium techniques for the calculation of free energies applied to magnetic systems using Monte Carlo simulations of different nonequilibrium processes. The methodology allows the…
In this letter we present a calculation of the temperature-pressure phase diagram of Si in a range of pressures covering from -5 to 20 GPa and temperatures up to the melting point. The phase boundaries and triple points between the diamond,…
The replica method has been used to calculate the interface free energy associated with the change from periodic to anti-periodic boundary conditions in finite-dimensional spin glasses. At mean-field level the interface free energy vanishes…
By taking the nucleon-to-quark phase transition within a neutron star as an example, we present a thermodynamically consistent method to calculate the equation of state of ambient matter so that transitions that are intermediate to those of…
Extending to continuous potentials a cleaving wall molecular-dynamics simulation method recently developed for the hard-sphere system [Phys.Rev.Lett 85, 4751 (2000)], we calculate the crystal-melt interfacial free energies, $\gamma$, for a…
The curvature dependence of interfacial free energy, which is crucial in quantitatively predicting nucleation kinetics and the stability of bubbles and droplets, can be described in terms of the Tolman length {\delta}. For solid-liquid…
We consider membranes adhered through specific receptor-ligand bonds. Thermal undulations of the membrane induce effective interactions between adhesion sites. We derive an upper bound to the free energy that is independent of interaction…
A melting transition for a system of hard spheres interacting by a repulsive Yukawa potential of DLVO form is studied. To find the location of the phase boundary, we propose a simple theory to calculate the free energies for the coexisting…
Inspired by thermodynamic integration, we propose a method for the calculation of time-independent free energy profiles from history-dependent biased simulations via Mean Force Integration (MFI). MFI circumvents the need for computing the…
We calculate the symmetry energy in cold dense matter both in the normal quark phase and in the 2-color superconductor (2SC) phase. For the normal phase, the thermodynamic potential is calculated by using hard dense loop (HDL) resummation…
Gibbs energy representations for ice III, V and VI are reported. These were constructed using new measurements of volumes at high pressure over a range of low temperatures combined with calculated vibrational energies grounded in…
To study temperature dependent elastic constants, a new computational method is proposed by combining continuum elasticity theory and first principles calculations. A Gibbs free energy function with one variable with respect to strain at…
We consider the free energy difference restricted to a finite volume for certain pairs of incongruent thermodynamic states (if they exist) in the Edwards-Anderson Ising spin glass at nonzero temperature. We prove that the variance of this…
We consider the energy release associated with first-order transition by Gibbs construction and present such energy release as an accumulation of a series of tiny binding energy differences between over-compressed states and stable ones.…
With the help of metadynamics it is possible to calculate efficiently the free energy of systems displaying high energy barriers as a function of few selected "collective variables". In doing this, the contribution of all the other degrees…
Equations that govern the temperature-dependence of the rate constants, Gibbs energies,enthalpies, entropies and heat capacities of activation for folding and unfolding of spontaneously-folding fixed two-state systems have been derived…
We propose a general method (based on the Wang-Landau algorithm) to compute numerically free energies that are obtained from the logarithm of the ratio of suitable partition functions. As an application, we determine with high accuracy the…
Thermodynamic phase transitions, a central concept in physics and chemistry, are typically controlled by an interplay of enthalpic and entropic contributions. In most cases, the estimation of the enthalpy in simulations is straightforward…