Related papers: Determining pressure-temperature phase diagrams of…
We study the thermodynamics of the one-dimensional extended Hubbard model at half-filling using a density-matrix renormalization group method applied to transfer matrices. We show that the various phase transitions in this system can be…
In the framework of the $N_f = 2+1$ flavor (axial)vector meson extended Polyakov quark meson model we investigate the QCD phase diagram at finite temperature and density. We use a $\chi^2$ minimization procedure to parameterize the model…
Compositional simulation is challenging, because of highly nonlinear couplings between multi-component flow in porous media with thermodynamic phase behavior. The coupled nonlinear system is commonly solved by the fully-implicit scheme.…
Modern materials are often synthesized or operated in complex chemical environments, where there can be numerous elemental species, competing phases, and reaction pathways. When analyzing reactions using the Gibbs free energy, which has a…
We describe a simple and accurate differential thermal analysis set up to measure the latent heat of solid state materials undergoing abrupt phase transitions in the temperature range from 77 K to above room temperature. We report a…
Phase transitions are ubiquitous across life, yet hard to quantify and describe accurately. In this work, we develop an approach for characterizing generic attributes of phase transitions from very limited observations made deep within…
A first-principles approach to the construction of concentration-temperature magnetic phase diagrams of metallic alloys is presented. The method employs self-consistent total energy calculations based on the coherent potential approximation…
This paper presents a method to simulate the thermal behavior of 3D systems using a graph neural network. The method discussed achieves a significant speed-up with respect to a traditional finite-element simulation. The graph neural network…
Phase diagrams are integral to the application and interpretation of materials thermodynamics, and none is more ubiquitous than the common Temperature-Pressure diagram of water and its many icy phases. Inspired by recent advances in…
We study how the thermodynamic properties of the Triangular Plaquette Model (TPM) are influenced by the addition of extra interactions. The thermodynamics of the original TPM is trivial, while its dynamics is glassy, as usual in Kinetically…
In this paper we propose a time-splitting finite-element scheme for approximating solutions of the Ericksen-Leslie equations governing the flow of nematic liquid crystals. These equations are to be solved for a velocity vector field and a…
We investigate the phase diagram of QCD with heavy quarks at finite temperature and chemical potential in the context of background field methods. In particular, we use a massive extension of the Landau-DeWitt gauge which is motivated by…
Understanding the high-pressure phase behavior of carbon dioxide-hydrocarbon mixtures is of considerable interest owing to their wide range of applications. Under certain conditions, these systems are not amenable to direct visual…
Metastable self-organized electronic states in quantum materials are of fundamental importance, displaying emergent dynamical properties that may be used in new generations of sensors and memory devices. Such states are typically formed…
The following paper presents two simulation strategies for compressible two-phase or multicomponent flows. One is a full non-equilibrium model in which the pressure and velocity are driven towards the equilibrium at interfaces by numerical…
The recently proposed strategy for studying the equilibrium thermodynamics of the glass phase using a molecular liquid is reviewed and tested in details on the solvable case of the $p$-spin model. We derive the general phase diagram, and…
We have carried out extensive equilibrium molecular dynamics (MD) simulations to investigate the Liquid-Vapor coexistence in partially miscible binary and ternary mixtures of Lennard-Jones (LJ) fluids. We have studied in detail the time…
$T, p$ 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…
Both simple and sophisticated models are frequently used in an attempt to understand how real nuclei breakup when subjected to large excitation energies, a process known as nuclear multifragmentation. Many of these models assume…
Simulated annealing is an effective and general means of optimization. It is in fact inspired by metallurgy, where the temperature of a material determines its behavior in thermodynamics. Likewise, in simulated annealing, the actions that…