Related papers: Determining Surface Phase Diagrams Including Anhar…
Competing phases or interactions in complex many-particle systems can result in free energy barriers that strongly suppress thermal equilibration. Here we discuss how extended ensemble Monte Carlo simulations can be used to study the…
In this work a replica exchange Monte Carlo scheme which considers an extended isobaric-isothermal ensemble with respect to pressure is applied to study hard spheres (HS). The idea behind the proposal is expanding volume instead of…
The determination of liquid phase equilibria plays an important role in chemical process simulation. This work presents a generalization of an approach called the convex envelope method (CEM), which constructs all liquid phase equilibria…
We address an inverse problem in modeling holographic superconductors. We focus our research on the critical temperature behavior depicted by experiments. We use a physics-informed neural network method to find a mass function $M(F^2)$,…
The widespread popularity of replica exchange and expanded ensemble algorithms for simulating complex molecular systems in chemistry and biophysics has generated much interest in enhancing phase space mixing of these protocols, thus…
The random-energy model is studied in the presence of random fields. The problem is solved exactly both in the microcanonical ensemble, without recourse to the replica method, and in the canonical ensemble using the replica formalism. The…
A new approach using scalar metasurfaces for the design of linearly polarized antennas is presented. The proposed method is based on the construction of the surface impedance Zs using a technique called "phase-matching," which employs the…
Learning system dynamics directly from observations is a promising direction in machine learning due to its potential to significantly enhance our ability to understand physical systems. However, the dynamics of many real-world systems are…
Electrochemical interfaces are crucial in catalysis, energy storage, and corrosion, where their stability and reactivity depend on complex interactions between the electrode, adsorbates, and electrolyte. Predicting stable surface structures…
Calculating thermodynamic potentials and observables efficiently and accurately is key for the application of statistical mechanics simulations to materials science. However, naive Monte Carlo approaches, on which such calculations are…
We explore the phase diagram and the modification of mesonic observables in a hot and dense medium using the (2+1) Polyakov-Nambu-Jona-Lasinio model. We present the phase diagram in the ($T,\,\mu_B$)-plane, with its isentropic trajectories,…
Microcanonical statistics can be well applied to non-extensive systems like nuclei, atomic clusters and systems at phase transitions of first order with inhomogeneous configurations like phase separation. No thermodynamic limit has to be…
A method is presented, which allows to sample directly low-temperature configurations of glassy systems, like spin glasses. The basic idea is to generate ground states and low lying excited configurations using a heuristic algorithm. Then,…
The phase stability and equilibria of carbon dioxide is investigated from 125 -- 325K and 1 -- 10,000 atm using extensive molecular dynamics (MD) simulations and the Two-Phase Thermodynamics (2PT) method. We devise a direct approach for…
High-entropy alloys are widely modeled as homogeneously mixed surfaces, yet the validity of this assumption for catalytic prediction remains unclear. Here, we reproduce high-throughput experimental measurements using thermodynamic…
We study the phase diagram of the interacting spin-$1/2$ Haldane model with chiral phase $\phi = \pi/2$ at half-filling. Both on-site and long-range Coulomb repulsive interactions (Haldane-Hubbard-Coulomb model) are considered. The problem…
A finite element method is presented to compute time harmonic microwave fields in three dimensional configurations. Nodal-based finite elements have been coupled with an absorbing boundary condition to solve open boundary problems. This…
We study the global influence of curvature on the free energy landscape of two-dimensional binary mixtures confined on closed surfaces. Starting from a generic effective free energy, constructed on the basis of symmetry considerations and…
We present a formalism of the transition matrix Monte Carlo method. A stochastic matrix in the space of energy can be estimated from Monte Carlo simulation. This matrix is used to compute the density of states, as well as to construct…
We study the phase diagram of a class of models in which a generalized cluster interaction can be quenched by Ising exchange interaction and external magnetic field. We characterize the various phases through winding numbers. They may be…