Related papers: Direct calculation of the solid-liquid Gibbs free …
We present a detailed comparison of computational efficiency and precision for several free energy difference ($\Delta F$) methods. The analysis includes both equilibrium and non-equilibrium approaches, and distinguishes between…
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…
We study information geometry of the thermodynamics of first and second order phase transitions, and beyond criticality, in magnetic and liquid systems. We establish a universal microscopic characterization of such phase transitions via the…
Water-ice systems undergoing melting develop complex spatio-temporal interface dynamics and a non-trivial temperature field. In this contribution, we present computational aspects of a recently conducted validation study that aims at…
The isotope effect in the melting temperature of ice Ih has been studied by free energy calculations within the path integral formulation of statistical mechanics. Free energy differences between isotopes are related to the dependence of…
The low-temperature driven or thermally activated motion of several condensed matter systems is often modeled by the dynamics of interfaces (co-dimension-1 elastic manifolds) subject to a random potential. Two characteristic quantitative…
We demonstrate the applicability of integration-by-parts (IBP) identities in finite-temperature field theory. As a concrete example, we perform 3-loop computations for the thermodynamic pressure of QCD in general covariant gauges, and…
Computer simulations have been employed in recent years to evaluate the configurational entropy changes in model glass-forming liquids. We consider two methods, both of which involve the calculation of the `intra-basin' entropy as a means…
It is shown that the algorithm introduced in [1] and conceived to deal with continuous degrees of freedom models is well suited to compute the density of states in models with a discrete energy spectrum too. The q=10 D=2 Potts model is…
We compare results of the exact field theory of phase separation in two dimensions with Monte Carlo simulations for the $q$-state Potts model with boundary conditions producing an interfacial region separating two pure phases. We confirm in…
Developing accurate solvers for the Poisson Boltzmann (PB) model is the first step to make the PB model suitable for implicit solvent simulation. Reducing the grid size influence on the performance of the solver benefits to increasing the…
Atomistic simulations are employed to demonstrate the existence of a well-defined thermodynamic phase transformation between grain boundary (GB) phases with different atomic structures. The free energy of different interface structures for…
The efficiency of soft particles to stabilize emulsions is examined by measuring their desorption free energy, i.e., the mechanical work required to detach the particle from a fluid interface. Here, we consider rubber-like elastic as well…
Interface free energy is the contribution to the free energy of a system due to the presence of an interface separating two coexisting phases at equilibrium. It is also called surface tension. The content of the paper is 1) the definition…
Many physical properties of small organic molecules are dependent on the current crystal packing, or polymorph, of the material, including bioavailability of pharmaceuticals, optical properties of dyes, and charge transport properties of…
A hybrid PIC-fluid model is proposed for three dimensional numerical simulation of laser-plasma interaction. Ions are treated kinetically, electrons as a ten-moment fluid, capturing ion-scale dynamics, pressure anisotropy, and…
We study the phase behavior and the interfacial tension of the screened Coulomb (Yukawa) restricted primitive model (YRPM) of oppositely charged hard spheres with diameter s using Monte Carlo simulations. We determine the gas-liquid and…
The phase diagram of the model of spinless fermions with repulsive nearest neighbour interaction is calculated analytically on a hypercubic lattice in infinite dimensions $(d\to \infty)$. In spite of its simplicity the model displays a rich…
Ice-water, water-vapor interfaces and ice surface are studied by molecular dynamics simulations with the SPC/E model of water molecules having the purpose to estimate the profiles of electrostatic potential across the interfaces. We have…
The investigation of phase coexistence in systems with multi-component order parameters in finite systems is discussed, and as a generic example, Monte Carlo simulations of the two-dimensional q-state Potts model (q=30) on LxL square…