Related papers: Finite-Size Effects in a Supercooled Liquid
Over the last decade computer simulations have had an increasing role in shedding light on difficult statistical physical phenomena and in particular on the ubiquitous problem of the glass transition. Here in a wide variety of materials the…
Many successful theories of liquids near the melting temperature assume that small length scale density fluctuations follow Gaussian statistics. In this paper I present numerical investigations of fluctuations in the supercooled viscous…
We have carried out extensive molecular dynamics simulations of a supercooled polydisperse Lennard-Jones liquid with large variations in temperature at a fixed pressure. The particles in the system are considered to be polydisperse both in…
We review and discuss recent advances in the simulation of bulk critical phenomena in model fluids. In particular we emphasise the extensions to finite-size scaling theory needed to cope with the lack of symmetry between coexisting fluid…
Using a novel thermodynamic integration scheme, we compute the excess free energy, $\gamma$, of a glass-forming, binary Lennard-Jones liquid in contact with a frozen amorphous wall, formed by particles frozen into a similar structure as the…
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…
A theoretical description of the interacting Bose-system is proposed. It is based on the extrapolation of the results obtained for the systems with a small number of particles N=2, 3, 4, etc. to the bulk case of N=\infty. It is shown that…
Molecular dynamics simulation is used for studying the contact angle of nanoscale sessile drops on a planar solid wall in a system interacting via the truncated and shifted Lennard-Jones potential. The entire range between total wetting and…
The potential energy landscape (PEL) of supercooled binary Lennard-Jones (BLJ) mixtures exhibits local minima, or inherent structures (IS), which are organized into meta-basins (MB). We study the particle rearrangements related to…
We make a short overview of the recent analytic and numerical studies of the classical two-dimensional XY and Heisenberg models at low temperatures. Special attention is being paid to an influence of finite system size L on the…
Systems brought out of equilibrium through a rapid quench from a disordered initial state into an ordered phase undergo physical aging in the form of phase-ordering kinetics, with characteristic dynamical scaling. In many systems, notably…
We perform a systematic numerical study of the effects of the particle-size ratio $R \ge 1$ on the properties of jammed binary mixtures. We find that changing $R$ does not qualitatively affect the critical scaling of the pressure and…
We propose a new method to measure time-dependent linear susceptibilities in molecular simulations, which does not require the use of nonequilibrium simulations, subtraction techniques, or fluctuation-dissipation theorems. The main idea is…
Novel hyperuniform materials are emerging as an active field of applied and basic research since they can be designed to have exceptional physical properties. This ubiquitous state of matter presents a hidden order that is characterized by…
The properties of nanoconfined fluids can be strikingly different from those of bulk liquids. A basic unanswered question is whether the equilibrium and dynamic consequences of confinement are related to each other in a simple way. We study…
The present study investigates the effect of temperature-induced change of phase from face centred cubic solid to liquid on the size dependence of self diffusivity of solutes through detailed molecular dynamics simulations on binary…
Aggregation and settling are crucial phenomena that involve particulate systems. For particle sizes of millimetre and above, there are reasonable accurate predicting tools. However for smaller particle sizes, there appears to be a void in…
We develop a quantum Monte Carlo procedure to compute the Renyi mutual information of an interacting quantum many-body system at non-zero temperature. Performing simulations on a spin-1/2 XXZ model, we observe that for a subregion of fixed…
We study the driven Brownian motion of hard rods in a one-dimensional cosine potential with an amplitude large compared to the thermal energy. In a closed system, we find surprising features of the steady-state current in dependence of the…
Inferring properties of macroscopic solutions from molecular simulations is complicated by the limited size of systems that can be feasibly examined with a computer. When long-ranged electrostatic interactions are involved, the resulting…