Holly E Holmes, Frances Wiseman, James M O'Callaghan, Jack A Wells, Victor LJ Tybulewicz, Elizabeth MC Fisher, and Mark F Lythgoe Centre for Advanced Biomedical Imaging, University College London, London, Greater London, United Kingdom, Department of Neurodegenerative Disease, Institute of Neurology, London, Greater London, United Kingdom, MRC National Institute for Medical Research, London, Gr...

We present a study of homogeneous crystal nucleation from metastable fluids via the seeding technique for four different systems: mW water, Tosi-Fumi NaCl, Lennard-Jones, and Hard Spheres. Combining simulations of spherical crystal seeds embedded in the metastable fluid with classical nucleation theory, we are able to successfully describe the nucleation rate for all systems in a wide range of ...

We consider recent applications of Wertheim’s first order perturbation theory (TPT1) to the description of the critical properties and the freezing transition of chain molecules. Firstly we consider an extension of TPT1 which allows one to describe the equation of state of atomistic molecular models which incorporate fine chemical details such as overlap between the sites, fixed bond angles and...

A new rigorous Monte Carlo simulation approach is employed to study nucleation barriers for droplets in Lennard-Jones fluid. Using the gauge cell method we generate the excess isotherm of critical clusters in the size range from two to six molecular diameters. The ghost field method is employed to compute the cluster free energy and the nucleation barrier with desired precision of (1-2)kT. Base...

We report the results of calculation of diffusion coefficients for Lennard-Jones liquids, based on the idea of time-scale invariance of relaxation processes in liquids. The results were compared with the molecular dynamics data for the Lennard-Jones system and a good agreement of our theory with these data over a wide range of densities and temperatures was obtained. By calculations of the non-...

The influence of temperature on interfacial fluid slip, as measured by molecular-dynamics simulations a Couette flow comprising Lennard-Jones and rigid crystalline walls, is examined function the fluid-solid interaction strength. Two different types thermal behavior are observed, namely, slippery sticky cases. first characterized steep unlimited increase slip length at low temperatures, while s...

Gas phase adsorption of binary mixtures on planar walls in dispersive systems was studied by molecular dynamics simulations, extending a previous study the pure components. The interactions between all particles, fluid as well solid, were described Lennard-Jones truncated and shifted potential with cutoff radius 2.5 σ. Two classes studied: (a) symmetric mixtures, which components also their wal...

A method is proposed to compute the interfacial free energy of a Lennard-Jones system in contact with a structured wall by molecular dynamics simulation. Both the bulk liquid and bulk face-centered-cubic crystal phase along the (111) orientation are considered. Our approach is based on a thermodynamic integration scheme where first the bulk Lennard-Jones system is reversibly transformed to a st...