We examine a simple non-equilibrium molecular dynamics (NEMD) technique for studying hard-spheroid fluids under shear flow. The method involves applying a thermostat which uses an analytical formula for the streaming angular velocity as a function of molecular orientation. Preliminary results...

We investigate here the effect of temperature on the diffusion of water and cations in the Wyoming-type montmorillonite clay. The considered cations are monovalent compensating ions, such as Li+, Na+, K+, Rb+ and Cs+ in one-, two- and three-hydration states. For this purpose, molecular dynamics...

Massively-parallel classical equilibrium molecular dynamics (MD) simulations have been performed to investigate the computational performance of the Simple Point Charge (SPC) model and single-particle model of Molinero <i>et al.</i> applied to simulation of methane hydrates, using systems consisting of...

Non-equilibrium molecular dynamics (NEMD) simulations have been performed for static electric fields for a range of positively charged spherical rutile–titania nanoparticles with radii of 1.5 to 2.9 nm for two different salt concentrations in water, in order to simulate electrophoresis...

We describe three-dimensional froths obtained by radical tessellation of random binary assemblies of spheres at different packing fractions C from C=0 to C∼0.60 and for large ranges of composition. The packings are built numerically using different algorithms: collective reorganization, random...

Mechanical unfolding of several domains of calmodulin and titin is studied using a Go-like model with a realistic contact map and Lennard–Jones contact interactions. It is shown that this simple model captures the experimentally observed difference between the two proteins: titin is a spring...

In this work we investigate by means of molecular dynamics simulations the detailed time evolution of string-like cooperative motions in a binary Lennard–Jones system at temperatures close to its mode-coupling temperature, Tc. The strings will be fully geometrically and dynamically...

Molecular dynamics simulations have been performed for a two-dimensional fluid with truncated Morse potential quenched into the two-phase region. The cluster size and shape were used to study the domain growth and structure. The power-law growth of the characteristic length scale, which was...

Molecular dynamics and Monte Carlo techniques are employed for the study of binary Lennard-Jones fluids. Systematic comparisons between the predictions of both techniques are discussed, with particular emphasis on the dependency of the structural properties with respect to temperature and...

We perform a series of molecular dynamics simulations in a binary Lennard-Jones system at temperatures close to its mode-coupling temperature, Tc. We demonstrate that the string-like movements carried out by a fraction of the particles are of ballistic nature. Depending on temperature these...