Related papers: Novel mesophase behavior in two-dimensional binary…
We use Monte Carlo and molecular dynamics simulations to study phase behavior and transport properties in a symmetric binary fluid where particles interact via Lennard-Jones potential. Our results for the critical behavior of collective…
A previously developed fundamental measure fucntional [J. Chem. Phys. vol.107, 6379 (1997)] is used to study the phase behavior of a system of parallel hard cubes. The single-component fluid exhibits a continuous transition to a solid with…
The melting transition of two-dimensional (2D) systems is a fundamental problem in condensed matter and statistical physics that has advanced significantly through the application of computational resources and algorithms. 2D systems…
Semiflexible polymers in concentrated lyotropic solution are studied within a bead-spring model by molecular dynamics simulations, focusing on the emergence of a smectic A phase and its properties. We systematically vary the density of the…
We present results of large-scale Monte Carlo simulations for a three-dimensional Ising model with short range interactions and planar defects, i.e., disorder perfectly correlated in two dimensions. We show that the phase transition in this…
Using scaled-particle theory for binary mixtures of two-dimensional hard particles with rotational freedom, we analyse the stability of nematic phases and the demixing phase behaviour of a variety of mixtures, focussing on cases where at…
The phase diagram of a system of monodispersed hard rectangles of size $m\times m k$ on a square lattice is numerically determined for $m=2,3$ and aspect ratio $k= 1,2,\ldots, 7$. We show the existence of a disordered phase, a nematic phase…
Shrinkage strains measured from microstructural simulations using the mesoscale kinetic Monte Carlo (kMC) model for solid state sintering are discussed. This model represents the microstructure using digitized discrete sites that are either…
A binary mixture of particles interacting with spherically-symmetric potentials leading to microsegregation is studied by theory and molecular dynamics (MD) simulations. We consider spherical particles with equal diameters and volume…
The available virial coefficients for the 2D hard disks model are transformed into a matrix representation of the thermodynamic potentials, which allows for an accurate description of the whole fluid phase, up to the phase transition. We…
A system of optimal biaxial molecules placed at the sites of a cubic lattice is studied in an extended Lebwohl-Lasher model. Molecules interact only with their nearest neighbors through the pair potential that depends on the molecule…
Many experimental studies, over the past two decades, have constantly reported a novel critical behavior for the transition from Smectic-A phase of liquid crystals to Hexatic-B phase with non-XY critical exponents. However according to…
We show how to generalize the Lattice Switch Monte Carlo method to calculate the phase diagram of a binary system. A global coordinate transformation is combined with a modification of particle diameters, enabling the multi-component system…
By means of classical density functional theory and its dynamical extension, we consider a colloidal fluid with spherically-symmetric competing interactions, which are well known to exhibit a rich bulk phase behavior. This includes complex…
The melting transitions of a colloidal lattice confined to a two-dimensional ($2D$) periodic substrate of square symmetry are studied using Monte Carlo simulations. When the strengths of interparticle and particle-substrate interactions are…
The statistical mechanics of phase transitions in dense systems of polydisperse particles presents distinctive challenges to computer simulation and analytical theory alike. The core difficulty, namely dealing correctly with particle size…
We present the phase diagram of a system of mesogenic top-shaped molecules based on the Parsons- Lee density functional theory and Monte Carlo simulation. The molecules are modeled as a hard spherocylinder with a hard sphere embedded in its…
We use two Quantum Monte Carlo algorithms to map out the phase diagram of the two-dimensional hardcore boson Hubbard model with near ($V_1$) and next near ($V_2$) neighbor repulsion. At half filling we find three phases: Superfluid (SF),…
We study the zero temperature phase diagram of two-dimensional hard-core bosons on a square lattice with nearest neighbour and plaquette (ring-exchange) hoppings, at arbitrary densities, by means of a hierarchical mean-field theory. In the…
We perform Monte Carlo simulations of a simplified two-dimensional model for colloidal hard spheres in an external uniaxial AC electric field. Experimentally, the external field induces dipole moments in the colloidal particles, which in…