A wavelet-based multiscale methodology is presented that naturally addresses time scaling in addition to spatial scaling. The method combines recently developed atomistic-continuum models and wavelet analysis. An atomistic one-dimensional harmonic crystal is coupled to a one-dimensional continuum. The methodology is illustrated through analysis of the dispersion relation, which is highly disper...

Atomistic simulations have now become commonplace in the study of the deformation and failure of materials. Increase in computing power in recent years has made large-scale simulations with billions, or even trillions, of atoms a possibility. Most simulations to-date, however, are still performed with quasi-2D geometries or rather simplistic 3D setups. Although controlled studies on such well-d...

The ordering of water molecules near model linear atomistic protrusions is studied using classical molecular dynamics simulations. The protrusions are made up of Lennard-Jones particles of hydrophobic and hydrophilic blocks. Simulations are performed at a range of temperatures and pressures, keeping the position of the protrusions fixed. At different temperatures and pressures, the ordering and...

Cadmium telluride (CdTe) is an excellent material for low-cost, high efficiency thin film solar cells. It is important to conduct research on how defects are formed during the growth process, since defects lower the efficiency of solar cells. In this work we use computer simulation to predict the growth of a sputter deposited CdTe thin film. On-the-fly kinetic Monte Carlo technique is used to s...

A coarse-grained model for polyethylene glycol (PEG) in water has been developed using a combination of the iterative Boltzmann inversion (IBI) methodology and a suitable coarse-grained water potential. The combined coarse-grained model is shown to be effective in reproducing the properties of single chains in bulk water and multiple chains across a series of chain lengths and concentrations, a...