Related papers: Determining pressure-temperature phase diagrams of…
The current understanding of finite temperature phase transitions in QCD is reviewed. A critical discussion of refined phase transition criteria in numerical lattice simulations and of analytical tools going beyond the mean-field level in…
Developing microscopic understanding of the thermal properties of liquids is challenging due to their strong dynamic disorder, which prevents characterization of the atomic degrees of freedom. There have been significant research interests…
We investigate the theoretical foundations of the simulated tempering method and use our findings to design efficient algorithms. Employing a large deviation argument first used for replica exchange molecular dynamics [Plattner et al., J.…
We describe a generalized algorithm for evaluating the steady-state solution of the density matrix equation of motion, for the pump-probe scheme, when two fields oscillating at different frequencies couple the same set of atomic transitions…
Understanding the phase stability of elemental lithium (Li) is crucial for optimizing its performance in lithium-metal battery anodes, yet this seemingly simple metal exhibits complex polymorphism that requires proper accounting for quantum…
Currently existing energy-stable parametric finite element methods for surface diffusion flow and other flows are usually limited to first-order accuracy in time. Designing a high-order algorithm for geometric flows that can also be…
The phase diagram of oxygen is investigated for pressures from 50 to 130~GPa and temperatures up 1200 K using first principles theory. A metallic molecular structure with the $P6_3/mmc$ symmetry ($\eta^{'}$ phase) is determined to be…
Introduction Cold atomic gases in optical lattices are emerging as excellent laboratories for testing models of strongly interacting particles in condensed matter physics. Currently, one of the major open questions is how to obtain the…
The QCD phase diagram at finite temperature and density has attracted considerable interest over many decades now, not least because of its relevance for a better understanding of heavy-ion collision experiments. Models provide some insight…
We study phase transitions in the thermodynamic description of Pomeau-Manneville intermittent maps from the point of view of infinite ergodic theory, which deals with diverging measure dynamical systems. For such systems, we use a…
We propose a phase diagram for the shear flow of dry granular particles in two dimensions based on simulations and a phenomenological Landau-theory for a nonequilibrium first order phase transition. Our approach incorporates both frictional…
A new molecular simulation method for the calculation of vapour-liquid equilibria of mixtures is presented. In this method, the independent thermodynamic variables are temperature and liquid composition. In the first step, one isobaric…
Lattice Boltzmann simulations have been very successful in simulating liquid-gas and other multi-phase fluid systems. However, the underlying second order analysis of the equation of motion has long been known to be insufficient to…
We describe a self-contained procedure to evaluate the free energy of liquid and solid phases of an alloy system. The free energy of a single-element solid phase is calculated with thermodynamic integration using the Einstein crystal as the…
We study an effective theory for QCD at finite temperature and density which contains the leading center symmetric and center symmetry breaking terms. The effective theory is studied in a flux representation where the complex phase problem…
We introduce a coupled Cahn-Hilliard Navier-Stokes model that governs the two-phase dynamics of a system that consists of a fluid and a solid phase and prove its thermodynamic consistency. Moreover, we present an associated fully-discrete…
Analyzing three approximate methods to locate liquid-solid coexistence in simple systems, an observation is made that all of them predict the same functional dependence of the temperature on density at freezing and melting of the…
Thermodynamical properties of nuclear matter undergoing multifragmentation are studied within a simplified version of the statistical model. An exact analytical solution has been found for the grand canonical ensemble. Excluded volume…
Evaporation and condensation at a liquid/vapor interface are ubiquitous interphase mass and energy transfer phenomena that are still not well understood. We have carried out large scale molecular dynamics simulations of Lennard-Jones (LJ)…
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…