It was recently demonstrated that a simple Monte Carlo (MC) algorithm involving the swap of particle pairs dramatically accelerates the equilibrium sampling of simulated supercooled liquids. We propose two numerical schemes integrating the efficiency of particle swaps into equilibrium molecular dynamics (MD) simulations. We first develop a hybrid MD/MC scheme combining molecular dynamics with the original swap Monte Carlo. We implement this hybrid method in LAMMPS, a software package employed by a large community of users. Secondly, we define a continuous time version of the swap algorithm where both the positions and diameters of the particles evolve via Hamilton's equations of motion. For both algorithms, we discuss in detail various technical issues as well as the optimisation of simulation parameters. We compare the numerical efficiency of all available swap algorithms and discuss their relative merits. arXiv:1811.12837v1 [cond-mat.stat-mech] 30 Nov 2018
We consider the sedimentation of a colloidal gel under confinement in the direction of gravity. The confinement allows us to compare directly experiments and computer simulations, for the same system size in the vertical direction. The confinement also leads to qualitatively different behaviour compared to bulk systems: in large systems gelation suppresses sedimentation, but for small systems sedimentation is enhanced relative to non-gelling suspensions , although the rate of sedimentation is reduced when the strength of the attraction between the colloids is strong. We map interaction parameters between a model experimental system (observed in real space) and computer simulations. Remarkably, we find that when simulating the system using Brownian dynamics in which hydrodynamic interactions between the particles are neglected, we find that sedimentation occurs on the same timescale as the experiments, however the thickness of the "arms" of the gel is rather larger in the experiments, compared with the simulations. An analysis of local structure in the simulations showed similar behaviour to gelation in the absence of gravity.
The effects of randomly pinning particles in a model glass-forming fluid are studied, with a focus on the dynamically heterogeneous relaxation in the presence of pinning. We show how four-point dynamical correlations can be analyzed in real space, allowing direct extraction of a length scale that characterizes dynamical heterogeneity. In the presence of pinning, the relaxation time of the glassy system increases by up to two decades, but there is almost no increase in either the four-point correlation length or the strength of the four-point correlations. We discuss the implications of these results for theories of the glass transition.
Thermodynamics and statistical mechanics PACS 64.70.Q -Theory and modeling of the glass transition PACS 02.70.Uu -Applications of Monte Carlo methodsAbstract -We use a swap Monte Carlo algorithm to numerically prepare bulk glasses with kinetic stability comparable to that of glass films produced experimentally by physical vapor deposition. By melting these systems into the liquid state, we show that some of our glasses retain their amorphous structures longer than 10 5 times the equilibrium structural relaxation time. This 'exceptional' kinetic stability cannot be achieved for bulk glasses produced by slow cooling. We perform simulations at both constant volume and constant pressure to demonstrate that the density mismatch between the ultrastable glass and the equilibrium liquid accounts for a major part of the observed kinetic stability.
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