Related papers: Computing Gibbs free energy differences by interfa…
The characteristics of the hadron-to-quark first-order phase transition differ depending on whether charge neutrality is locally or globally fulfilled. In $\beta$-equilibrated matter, these two possibilities correspond to the Maxwell and…
In this study methods of statistical thermodynamics were applied to white tin - grey tin equilibrium to find if there is any correlation between Debye temperature of an additive and its effect on the equilibrium. Gibbs free energy of the…
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…
Understanding and computing the entropic forces exerted by polymer chains under confinement is important for many reasons, from research to applications. However, extracting properties related to the free energy, such as the force (or…
We consider identical copies of spin glasses in finite dimension coupled at the boundaries. This allows to identify the spin glass analogous of twisted boundary conditions in ferromagnetic system and leads to the definition of an interface…
One may impose to a system with spontaneous broken symmetry, boundary conditions which correspond to different pure states at two ends of a sample. For a discrete Ising-like broken symmetry, boundary conditions with opposite spins in two…
The thermal interface conductance between Al and Si was simulated by a non-equilibrium molecular dynamics method. In the simulations, the coupling between electrons and phonons in Al are considered by using a stochastic force. The results…
We propose a method to compute free-energy differences from nonadiabatic alchemical transformations using flow-based generative models. The method, nonadiabatic force matching, hinges on estimating the dissipation along an alchemical…
An iterative method for calculating the polar component of the solvation Gibbs energy under a smooth change in dielectric permittivity, both between a substrate and a solvent and in a solvent is formulated on the basis of a previously…
The temperature dependence of the solid-liquid interfacial free energy, {\gamma}, is investigated for Al and Ni at the undercooled temperature regime based on a recently developed persistent-embryo method. The atomistic description of the…
In this work a method is proposed for computing step free energies for faceted solid-liquid interfaces based on atomistic simulations. The method is demonstrated in an application to (111) interfaces in elemental Si, modeled with the…
Thermal transport across interfaces is an important issue for microelectronics, photonics, and thermoelectric devices and has been studied both experimentally and theoretically in the past. In this paper, thermal interface resistance (1/G)…
In this paper we discuss how the information contained in atomistic simulations of homogeneous nucleation should be used when fitting the parameters in macroscopic nucleation models. We show how the number of solid and liquid atoms in such…
We analyze the free energy and construct the Gibbs-KMS states for a class of quantum lattice systems, at low temperatures and when the interactions are almost diagonal in a suitable basis. We study systems with continuous symmetry, but our…
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…
We consider the system of particles on a finite interval with pair-wise nearest neighbours interaction and external force. This model was introduced by Malyshev to study the flow of charged particles on a rigorous mathematical level. It is…
It is generally believed (but not yet proved) that Ising spin glasses with nearest-neighbor interactions have a phase transition in three and higher dimensions to a low-temperature spin glass phase, but the nature of this phase remains…
We present a fast and accurate method to calculate vibrational properties for mechanically unstable high temperature phases that suffer from imaginary frequencies at zero temperature. The method is based on standard finite-difference…
We propose a new method to compute the free energy or enthalpy of fluids or disordered solids by computer simulation . The main idea is to construct a reference system by freezing one representative configuration, and then carry out a…
We use extensive first principle simulations to show the major role played by interfaces in the mechanism of phase separation observed in semiconductor multifunctional materials. We make an analogy with the precipitation sequence observed…