Related papers: Nonequilibrium free-energy calculation of phase-bo…
This paper presents a load balancing strategy for reaction rate evaluation and chemistry integration in reacting flow simulations. The large disparity in scales during combustion introduces stiffness in the numerical integration of the PDEs…
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 propose finite-volume schemes for the Cahn-Hilliard equation which unconditionally and discretely preserve the boundedness of the phase field and the dissipation of the free energy. Our numerical framework is applicable to a variety of…
Based directly on the microscopic lattice dynamics, a simple high temperature expansion can be devised for non-equilibrium steady states. We apply this technique to investigate the disordered phase and the phase diagram for a driven bilayer…
$T, p$ flash calculations determine the correct number of phases at phase equilibrium and their compositions for fixed temperature and pressure. They are essential for chemical process simulation and optimization. The convex envelope method…
It is shown that the Shan-Chen (SC) model for non-ideal lattice fluids can be made compliant with a pseudo free-energy principle by simple addition of a gradient force, whose expression is uniquely specified in terms of the fluid density.…
We present a fully dynamical simulation of central nuclear collisions around mid-rapidity at LHC energies. Unlike previous treatments, we simulate all phases of the collision, including the equilibration of the system. For the simulation,…
We propose a new method for the problems of computing free energy and surface pressure for various statistical mechanics models on a lattice $\Z^d$. Our method is based on representing the free energy and surface pressure in terms of…
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…
To extend the discrete velocity method (DVM) and unified methods to more realistic boundary conditions, a Cercignani-Lampis (CL) boundary with different momentum and thermal energy accommodations is proposed and integrated into the DVM…
We review c-field methods for simulating the non-equilibrium dynamics of degenerate Bose gases beyond the mean-field Gross-Pitaevskii approximation. We describe three separate approaches that utilise similar numerical methods, but have…
Monte Carlo computer simulations with an embedded-atom potential are applied to study coherent gamma/gamma' interfaces in the Ni-Al system. The (100) interface free energy has been extracted from the power spectrum of equilibrium shape…
Dynamical phase transitions (DPTs) are signaled by the non-analytical time evolution of the dynamical free energy after quenching some global parameters in quantum systems. The dynamical free energy is calculated from the overlap between…
Using tensor network methods, we simulate the real-time evolution of the lattice Thirring model quenched out of equilibrium in both the critical and massive phases and study the appearance of dynamical quantum phase transitions, as…
Phase diagrams for multi-component systems represent crucial information for understanding and designing materials but are very time consuming to assess experimentally. Computational modeling plays an increasingly important role in this…
In this paper we give a complete analysis of the phase transitions in the mean-field Blume-Emery-Griffiths lattice-spin model with respect to the canonical ensemble, showing both a second-order, continuous phase transition and a…
We have developed a new simulation algorithm for free-energy calculations. The method is a multidimensional extension of the replica-exchange method. While pairs of replicas with different temperatures are exchanged during the simulation in…
The calculation of free energies from first principles in materials is a formidable task which enables the prediction of phase stability with high accuracy; these calculations are complicated in magnetic materials by the interplay of…
Recent progress in simulation methodologies and in computer power allow first principle simulations of condensed systems with Born-Oppenheimer electronic energies obtained by Quantum Monte Carlo methods. Computing free energies and…
The real-time dynamics of finite-temperature gauge theories can be approximated, to leading-order accuracy in the coupling constants, by a classical field theory with the hard thermal loop Lagrangian. I show how this approach can be used in…