In this work we investigate the transient solidification of a Lennard-Jones liquid using non-equilibrium molecular dynamics simulations and continuum heat transfer theory. The are performed in slab-shaped boxes, where cold thermostat placed at centre box drives liquid. Two well-defined solid fronts propagate outwards from towards ends until is completed. A phase change model that accounts for d...

The dynamics of solvation of newly created dipoles is discussed. Developments of standard continuum models to include non-Debye dielectric response and saturation effects are described. Equilibrium and non-equilibrium molecular-dynamics simulations of ST2 model water are described. The simulations predict non-exponential solvation dynamics as a result of the radial dependence of the solvent res...

The equilibrium structure of small particles is analysed by minimising the total surface energy of atomistic clusters. Large deviations from the bulk Wulff construction are identified for fairly large ( 10 nm) particles due to sphere packing corrections. These act as additional edge terms which can be si~i~cantly larger than the true edge terms. For a simplifi~ fee model, it is shown that the f...

The effect of sample size on the melting parameter of simulated potassium chloride microcrystal is investigated by molecular dynamics simulation. The size of microcrystal is varied from 8 to 4096 ions. The increase in melting temperature with sample size was found to be in good agreement with the theory.

We derive general analytical expressions relating the equilibrium fluctuations of a grain boundary to key parameters governing its motion coupled to shear deformation. We validate these expressions by molecular dynamics simulations for symmetrical tilt boundaries and demonstrate how they can be used to extract the misorientation dependence of the grain-boundary mobility. The results shed light ...

Markov State Models provide a framework for understanding the fundamental states and rates in the conformational dynamics of biomolecules. We describe an improved protocol for constructing Markov State Models from molecular dynamics simulations. The new protocol includes advances in clustering, data preparation, and model estimation; these improvements lead to significant increases in model acc...