Related papers: Slow dynamics of a confined supercooled binary mix…
The phase diagram of the prototypical two-dimensional Lennard-Jones system, while extensively investigated, is still debated. In particular, there are controversial results in the literature as concern the existence of the hexatic phase and…
We present a computational investigation on the slow dynamics of a mixture of large and small soft spheres. By varying the size disparity at a moderate fixed composition different relaxation scenarios are observed for the small particles.…
The Soret effect is the tendency of fluid mixtures to exhibit concentration gradients in the presence of a temperature gradient. Using molecular-dynamics simulation of two-component Lennard-Jones liquids, it is demonstrated that…
A binary mixture of oppositely charged components confined to a plane such as cationic and anionic lipid bilayers may exhibit local segregation. The relative strength of the net short range interactions, which favors macroscopic…
We investigate finite-size effects on diffusion in confined fluids using molecular dynamics simulations and hydrodynamic calculations. Specifically, we consider a Lennard-Jones fluid in slit pores without slip at the interface and show that…
The detailed nature of spatially heterogeneous dynamics of glycerol-silica nanocomposites is unraveled by combining dielectric spectroscopy with atomistic simulation and statistical mechanical theory. Analysis of the spatial mobility…
We present a computer simulation study of glassy and crystalline states using the standard Lennard-Jones interaction potential that is truncated at a finite cut-off distance, as is typical of many computer simulations. We demonstrate that…
Particle motion and correlations in fluids within confined domains promise to provide challenges and opportunities for experimental and theoretical studies. We report molecular dynamics simulations of a Lennard-Jones gas mimicking argon…
In this work we present the general phase behavior of short tubelike flexible polymers. The geometric thickness constraint is implemented through the concept of the global radius of curvature. We use sophisticated Monte Carlo sampling…
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)…
Dynamic facilitation theory assumes short-ranged dynamic constraints to be the essential feature of supercooled liquids and draws much of its conclusions from the study of kinetically constrained models. While deceptively simple, these…
As one of the most robust global optimization methods, simulated annealing has received considerable attention, with many variations that attempt to improve the cooling schedule. This paper introduces a variant of simulated annealing that…
We present a theory for the single-particle dynamics in binary mixtures with particle size swaps. The general structure of the theory follows that of the theory for the collective dynamics in binary mixtures with particle size swaps, which…
We present a grand canonical Monte Carlo simulation study of the phase diagram of a Lennard-Jones fluid adsorbed in a fractal and highly porous aerogel. The gel environment is generated from an off-lattice diffusion limited cluster-cluster…
We report a detailed computational study by Brownian Dynamics simulations of the structure and dynamics of a liquid of patchy particles which develops an amorphous tetrahedral network upon decreasing temperature. The highly directional…
We calculate the density of states of a binary Lennard-Jones glass using a recently proposed Monte Carlo algorithm. Unlike traditional molecular simulation approaches, the algorithm samples distinct configurations according to…
Framing the glass formation within standard statistical mechanics is an outstanding problem of condensed matter theory. To provide new insight, we investigate the structural properties of the Lennard-Jones fluid in the very-low temperature…
The dynamical behavior of matter wave solitons of two-component Bose-Einstein condensates (BEC) in combined linear and nonlinear optical lattices (OLs) is investigated. In particular, the dependence of the frequency of the oscillating…
We develop the scaled particle theory to describe the thermodynamic properties and orientation ordering of a binary mixture of hard spheres (HS) and hard spherocylinders (HSC) confined in a disordered porous medium. Using this theory the…
Molecular dynamics simulations of interacting soft disks confined in a heterogeneous quenched matrix of soft obstacles show dynamics which is fundamentally different from that of hard disks. The interactions between the disks can enhance…