Related papers: Crystallization of the Kob-Andersen binary Lennard…
Although crystallization is a ubiquitous phenomenon in nature, crystal formation and melting still remain fascinating processes with several open questions yet to be addressed. In this work, we study the emergent crystallization of a…
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…
We investigate the thermohydrodynamic lubrication of the Lennard-Jones (LJ) fluid in the parallel-plate channel composed of the LJ particles by using molecular dynamics (MD) simulation. We discover a counterintuitive solidification of the…
We report molecular-dynamics simulations on a three-dimensional two-component Lennard-Jones fluid. We identify two distinct static length scales. The longer length scale, which diverges at low temperatures, is continuous with the…
We examine the relaxation of the Kob-Andersen Lennard-Jones binary mixture using Brownian dynamics computer simulations. We find that in accordance with mode-coupling theory the self-diffusion coefficient and the relaxation time show…
We show, using molecular dynamics simulations, that a two-dimensional Lennard-Jones solid is subject to droplet fluctuations characterized by {\em non-affine} deviations from local crystallinity. The fraction of particles in these droplets…
The fractionation of isotopes of natural Ar near the condensation (Tc) and freezing point has been studied using mass spectrometry (MS), numerical modeling and density functional theory. The heat of formation of 0.30, 0.52 and 0.70 kJ per…
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…
In this work insights into the structural rearrangements occurring in aqueous solution, prior to the nucleation of different 4'-hydroxyacetophenone (HAP) forms from water were obtained, through a combination of thermomicroscopy,…
Metastable aluminum-alloyed $\delta$-plutonium shrinks rapidly and pure $\alpha$-plutonium swells rapidly at 4 K. At ambient temperature alloyed $\delta$-plutonium swells about $10^{-3}$ as fast as it shrinks at 4 K, but its bulk density…
Computer simulations of the fluid-to-solid phase transition in the hard sphere system were instrumental for our understanding of crystallization processes. But while colloid experiments and theory have been predicting the stability of…
Glass-forming liquids are broadly classified as being fragile or strong, depending on the deviation from Arrhenius behavior of their relaxation times. A fragile to strong crossover is observed or inferred in liquids like water and silica,…
Using mesoscopic numerical simulations and analytical theory we investigate the coarsening of the solvent structure around a colloidal particle emerging after a temperature quench of the colloid surface. Qualitative differences in the…
We use molecular dynamics (MD) to simulate an unstable homogeneous mixture of binary fluids (AB), confined in a slit pore of width $D$. The pore walls are assumed to be flat and structureless, and attract one component of the mixture (A)…
A two dimensional crystalline layer is found at the surface of the liquid eutectic Au$_{82}$Si$_{18}$ alloy above its melting point $T_M=359 ^{\circ}$C. Underlying this crystalline layer we find a layered structure, 6-7 atomic layers thick.…
We explore phase behaviour of a binary colloidal system under external spatially periodic modulation. We perform Monte Carlo simulation on a binary mixture of big and small repulsive Lennard-Jones particles with diameter ratio 1:2. We…
Crystallization from a supercooled liquid initially proceeds via the formation of a small solid embryo (nucleus), which requires surmounting an activation barrier. This phenomenon is most easily studied by numerical simulation, using…
A generally accepted understanding of the anomalous properties of water will only emerge if it becomes possible to systematically characterize water in the deeply supercooled regime, from where the anomalies appear to emanate. This has…
Crystallization and vitrification are two different routes to form a solid. Normally these two processes suppress each other, with the glass transition preventing crystallization at high density (or low temperature). This is even true for…
We present infrared absorption studies of solid hydrogen deuteride to pressures as high as 3.4 megabar in a diamond anvil cell and temperatures in the range 5 to 295 K. Above 198 GPa the sample transforms to a mixture of HD ,H2 and D2,…