相关论文: Phase diagram of silica from computer simulation

We use molecular simulation to construct equilibrium phase diagrams for two recently introduced model materials with isotropic, soft-repulsive pair interactions designed to favor diamond and simple cubic lattice ground states, respectively,…

One method for computationally determining phase boundaries is to explicitly simulate a direct coexistence between the two phases of interest. Although this approach works very well for fluid-fluid coexistences, it is often considered to be…

We reconsider model II of [J. Chem. Phys. 1968, 49, 1778--1783], a two-dimensional lattice-gas system featuring a crystalline phase and two distinct fluid phases (liquid and vapor). In this system, a particle prevents other particles from…

We describe in detail a recently proposed lattice-Boltzmann model for simulating flows with multiple phases and components. In particular, the focus is on the modeling of one-component fluid systems which obey non-ideal gas equations of…

Phase diagram of the ground states of DNA in a bad solvent is studied for a semi-flexible polymer model with a generalized local elastic bending potential characterized by a nonlinearity parameter $x$ and effective self-attraction promoting…

We use the linear sigma model coupled to quarks, together with a plausible location of the critical end point (CEP), to study the chiral symmetry transition in the QCD phase diagram. We compute the effective potential at finite temperature…

Silicon materials play a key role in many technologically relevant fields, ranging from the electronic to the photovoltaic industry. A systematic search for silicon allotropes was performed by employing a modified ab initio minima hopping…

We present a novel method for the accurate numerical determination of the phase behavior of fluid mixtures having large particle size asymmetries. By incorporating the recently developed geometric cluster algorithm within a restricted Gibbs…

We study the zero-temperature phase diagram of a gas of bosonic 87-Rb atoms in two-color superlattice potentials starting directly from the experimental parameters, such as wavelengths and intensities of the two lasers generating the…

A recently suggested modified BCS (MBCS) model has been studied at finite temperature. We show that this approach does not allow the existence of the normal (non-superfluid) phase at any finite temperature. Other MBCS predictions such as a…

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…

As an aid to the development of hydrogen separation membranes, we predict the temperature dependent phase diagrams using first principles calculations combined with thermodynamic principles. Our method models the phase diagram without…

The BCS model of an isolated superconductor initially prepared in a nonequilibrium state, predicts the existence of interesting dynamical phenomena in the time-dependent order parameter as decaying oscillations, persistent oscillations and…

Background: In the last few decades quantum phase transitions have been of great interest in Nuclear Physics. In this context, two-fluid algebraic models are ideal systems to study how the concept of quantum phase transition evolves when…

We propose a method of describing a phase transition in a cell fluid model with pair interaction potential that includes repulsive and attractive parts. An exact representation of the grand partition function of this model is obtained in…

We report the phase diagram of interpenetrating Hertzian spheres. The Hertz potential is purely repulsive, bounded at zero separation, and decreases monotonically as a power law with exponent 5/2, vanishing at the overlapping threshold.…

We study the mean-field phase diagram of glassy systems in a field pointing in the direction of a metastable state. We find competition among a ``magnetized'' and a ``disordered'' phase, that are separated by a coexistence line as in…

We study the phase behavior of multicomponent lipid bilayer vesicles that can exhibit intriguing morphological patterns and lateral phase separation. We use a modified Landau-Ginzburg model capable of describing spatially uniform phases,…

Mesoscopic molecular dynamics simulations are used to determine the large scale structure of several binary polymer mixtures of various chemical architecture, concentration, and thermodynamic conditions. By implementing an analytical…

I review recent developments in determining the QCD phase diagram by means of lattice simulations. Since the invention of methods to side-step the sign problem a few years ago, a number of additional variants have been proposed, and…