Related papers: Calculation of phase diagrams in the multithermal-…
Investigations of the phase diagram of biaxial liquid crystal systems through analyses of general Hamiltonian models within the simplifications of mean-field theory (MFT), as well as by computer simulations based on microscopic models, are…
We propose a new generalized-ensemble algorithm, which we refer to as the multibaric-multithermal Monte Carlo method. The multibaric-multithermal Monte Carlo simulations perform random walks widely both in volume space and in potential…
We present a brief analysis of the crossover phase diagram for the decay of a metastable phase in a simple dynamic lattice-gas model of a two-phase system. We illustrate the nucleation-theoretical analysis with dynamic Monte Carlo…
Studies in atomic-scale modeling of surface phase equilibria often focus on temperatures near zero Kelvin due to the challenges in calculating the free energy of surfaces at finite temperatures. The Bayesian-inference-based nested sampling…
By combining different ideas, a general and efficient protocol to deal with discontinuous phase transitions at low temperatures is proposed. For small $T$'s, it is possible to derive a generic analytic expression for appropriate order…
The main objective of a statistical mechanical calculation is drawing the phase diagram of a many-body system. In this respect, discrete systems offer the clear advantage over continuum systems of an easier enumeration of microstates,…
The equilibrium phase behavior of microphase-forming systems is notoriously difficult to obtain because of the extended metastability of their modulated phases. In this paper we present a systematic simulation methodology for studying…
The path-integral formulation of the statistical mechanics of quantum many-body systems is described, with the purpose of introducing practicaltechniques for the simulation of solids. Monte Carlo and molecular dynamics methods for…
The recently developed Perturbed-Chain Statistical Associating Fluid Theory (PC-SAFT) is investigated for a wide range of model parameters including the parameter m representing the chain length and the thermodynamic temperature T and…
A study is made of an anisotropic Potts model in three dimensions where the coupling depends on both the Potts state on each site but also the direction of the bond between them using both analytical and numerical methods. The phase diagram…
A first-order liquid-liquid phase transition in high-pressure hydrogen between molecular and atomic fluid phases has been predicted in computer simulations using ab initio molecular dynamics approaches. However, experiments indicate that…
We use molecular dynamics simulations in two dimensions to investigate the possibility that a core-softened potential can reproduce static and dynamic anomalies found experimentally in liquid water: (i) the increase in specific volume upon…
Large molecular dynamics simulations (millions of atoms, tens of microseconds, thousands of processors) hit the strong scalability wall: simulation on twice as many processors does not take half the time. Inspired by large N-body space…
A phase-field crystal model based on the density-field approach incorporating high-order interparticle direct correlations is developed to study vapor-liquid-solid coexistence and transitions within a single continuum description.…
Heterogeneities in the cell membrane due to coexisting lipid phases have been conjectured to play a major functional role in cell signaling and membrane trafficking. Thereby the material properties of multiphase systems, such as the line…
We propose a Multi-Cell Monte Carlo algorithm, or (MC)^2, for predicting stable phases in chemically complex crystalline systems. Free atomic transfer among cells is achieved via the application of the lever rule, where an assigned molar…
We present a thermodynamically consistent theoretical framework for lyotropic liquid crystals (LCs) based on the GENERIC (General Equation for the Non-Equilibrium Reversible-Irreversible Coupling) formalism. This formalism ensures…
Building on our previously introduced Multi-cell Monte Carlo (MC)^2 method for modeling phase coexistence, this paper provides important improvements for efficient determination of phase equilibria in solids. The (MC)^2 method uses multiple…
We predict that ultracold bosonic dipolar gases, confined within a multilayer geometry, may undergo self-assembling processes, leading to the formation of chain gases and solids. These dipolar chains, with dipoles aligned across different…
We study the phase diagram of calcium fluoride (CaF2) under pressure using classical molecular dynamic simulations performed with a simple pairwise interatomic potential of the Born-Mayer-Huggings form. Our results obtained under conditions…