Related papers: Nonequilibrium free-energy calculation of phase-bo…
We present FreeBird, an extensible Julia-based platform for computational studies of phase equilibria at generic interfaces. The package supports a range of system configurations, from atomistic solid surfaces to coarse-grained…
Interface equations are derived for both binary diffusive and binary fluid systems subjected to non-equilibrium conditions, starting from the coarse-grained (mesoscopic) models. The equations are used to describe thermo-capillary motion of…
We propose a non-linear, hybrid quantum-classical scheme for simulating non-equilibrium dynamics of strongly correlated fermions described by the Hubbard model in a Bethe lattice in the thermodynamic limit. Our scheme implements…
In this work, an assessment of the CALPHAD method trained on only density functional theory (DFT) data is performed for the Li-Si binary system, as a case study. Using a parameter sampling approach based on the Bayesian Error Estimation…
We consider heat exchange processes between non-equilibrium aging systems (in their activated regime) and the thermal bath in contact. We discuss a scenario where two different heat exchange processes concur in the overall heat dissipation:…
In this paper, we take into account the dilaton black hole solutions of Einstein gravity in the presence of logarithmic and exponential forms of nonlinear electrodynamics. At first, we consider the cosmological constant and nonlinear…
In this paper we use a fluid-structure interaction (FSI) approach to simulate a Coriolis mass flowmeter (CMF). The fluid dynamics are calculated by the open source framework OpenLB, based on the lattice Boltzmann method (LBM). For the…
Two different cartesian-grid methods are used to simulate the flow around the DDG 5415. The first technique uses a "coupled level-set and volume-of-fluid" (CLS) technique to model the free-surface interface. The no-flux boundary condition…
In structural dynamics, energy dissipative mechanisms with non-viscous damping are characterized by their dependence on the time-history of the response velocity, mathematically represented by convolution integrals involving hereditary…
This article reviews a method for calculating an equilibrium interfacial phase diagram depicting regions of stability for different interface structures as function of temperature and chemical potentials. Density functional theory (DFT) is…
The Euler-Lagrange equation of the phase-field crystal (PFC) model has been solved under appropriate boundary conditions to obtain the equilibrium free energy of the body centered cubic crystal-liquid interface for 18 orientations at…
We present a new approach to analyze homogeneous nucleation based on non-equilibrium thermodynamics. The starting point is the formulation of a Gibbs equation for the variations of the entropy of the system, whose state is characterized by…
We propose a free-energy-perturbation approach accelerated by machine-learning potentials to efficiently compute transition temperatures and entropies for all rungs of Jacob's ladder. We apply the approach to the dynamically stabilized…
Recently, concepts of topological phases of matter are extended to non-equilibrium systems, especially periodically driven systems. In this paper, we construct an example which shows non-equilibrium topological phase transitions using…
Here we present a program aimed at free-energy calculations in molecular systems. It consists of a series of routines that can be interfaced with the most popular classical molecular dynamics (MD) codes through a simple patching procedure.…
Recently, there have been several advancements in quantum algorithms for Gibbs sampling. These algorithms simulate the dynamics generated by an artificial Lindbladian, which is meticulously constructed to obey a detailed-balance condition…
A recent reformulation [1] of the problem of Coulomb gases in the presence of a dynamical dielectric medium showed that finite temperature simulations of such systems can be accomplished on the basis of completely local Hamiltonians on a…
We formulate theoretical modeling approaches and develop practical computational simulation methods for investigating the non-equilibrium statistical mechanics of fluid interfaces with passive and active immersed particles. Our approaches…
We introduce a model of interacting lattices at different resolutions driven by the two-dimensional Ising dynamics with a nearest-neighbor interaction. We study this model both with tools borrowed from equilibrium statistical mechanics as…
We discuss applications of statistical-mechanical lattice-gas models to study static and dynamic aspects of electrochemical adsorption. The strategy developed to describe specific systems includes microscopic model formulation, calculation…