Related papers: Direct calculation of the solid-liquid Gibbs free …
A relativistic mean-field model of nuclear matter with arbitrary proton fraction is studied at finite temperature. An analysis is performed of the liquid-gas phase transition in a system with two conserved charges (baryon number and…
We numerically investigate the spin glass energy interface problem in three dimensions. We analyze the energy cost of changing the overlap from -1 to +1 at one boundary of two coupled systems (in the other boundary the overlap is kept fixed…
Gibbs statistical mechanics is derived for the Hamiltonian system coupling self-consistently a wave to N particles. This identifies Landau damping with a regime where a second order phase transition occurs. For nonequilibrium initial data…
We develop a method to fit high-temperature Gibbs free energy data for the development of interatomic potentials for atomic systems. The approach is based on Hamiltonian thermodynamic integration, enabling the identification of suitable…
We introduce a simulation technique to compute the free energy difference between two hydrate structures of different stoichiometry connected to a reservoir of gas molecules at a prescribed pressure. The method permits the determination of…
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…
Jarzynski's identity for the free energy difference between two equilibrium states can be viewed as a special case of a more general procedure based on phase space mappings. Solving a system's equation of motion by approximate means…
The microscopic approach to calculating the free energy of a three-dimensional Ising-like system in a homogeneous external field is developed in the higher non-Gaussian approximation (the $\rho^6$ model) at temperatures above the critical…
This report details an approach to improve the accuracy and precision of free energy difference estimates using thermodynamic integration data (slope of the free energy with respect to the switching variable lambda) and its application to…
The critical behavior of a 3D Ising-like system is studied at the microscopic level of consideration. The free energy of ordering is calculated analytically as an explicit function of temperature, an external field and the initial…
Using the Monte Carlo method, we determine the free energy of the interface of the 3D Ising model in the scaling region. By integrating the interface energies over the inverse temperature $\beta$, we obtain estimates for the free energies…
The application of the Young-Laplace equation to a solid-liquid interface is considered. Computer simulations show that the pressure inside a solid cluster of hard spheres is smaller than the external pressure of the liquid (both for small…
Using the collective variables theory, we study the effect of competition between Coulomb and dispersion forces on the gas-liquid phase behaviour of a model ionic fluid, i.e. a charge-asymmetric primitive model with additional short-range…
In this work we define a mean-field crossover generated by the Maxwell construction as the dividing interface for the vapor-liquid interface area. A highly accurate density-profile equation is thus derived, which is physically favorable and…
The principles behind the computation of protein-ligand binding free energies by Monte Carlo integration are described in detail. The simulation provides gas-phase binding free energies that can be converted to aqueous energies by solvation…
This paper introduces a method for computing the Helmholtz free energy using the flow matching technique. Unlike previous work that utilized flow-based models for variational free energy calculations, this method provides bounds for free…
We study the conformational equilibria of two peptides using a novel statistical mechanics approach designed for calculating free energy differences between highly dis-similar conformational states. Our results elucidate the contrasting…
Hypothesis A prototypical modelling approach is required for a full characterisation of the static and equilibrium dynamical properties of confined ionic liquids (ILs), in order to gain predictive power of properties that are difficult to…
Motility-induced phase separation (MIPS) arises generically in fluids of self-propelled particles when interactions lead to a kinetic slowdown at high densities. Starting from a continuum description of scalar active matter, akin to a…
Any interface boundary in an equilibrium system of Coulomb particles is accompanied by the existence of a finite difference in the average electrostatic potential through this boundary. This interface potential drop is a thermodynamic…