Scale-Dependent Miscibility of Polylactide and Polyhydroxybutyrate: Molecular Dynamics Simulations

Molecular Dynamics Simulations and Thermal Transport at the Nano-Scale

Large-scale molecular dynamics simulations of alkanethiol self-assembled monolayers.

Large-scale molecular dynamics simulations of self-assembled alkanethiol monolayer systems have been carried out using an all-atom model involving a million atoms to investigate their structural properties as a function of temperature, lattice spacing, and molecular chain length. Our simulations show that the alkanethiol chains of 13-carbons tilt from the surface normal by a collective angle of...

Large scale molecular dynamics simulations of homogeneous nucleation.

We present results from large-scale molecular dynamics (MD) simulations of homogeneous vapor-to-liquid nucleation. The simulations contain between 1 × 10(9) and 8 × 10(9) Lennard-Jones (LJ) atoms, covering up to 1.2 μs (56 × 10(6) time-steps). They cover a wide range of supersaturation ratios, S ≃ 1.55-10(4), and temperatures from kT = 0.3 to 1.0ε (where ε is the depth of the LJ potential, and ...

Large scale molecular dynamics simulations of phase change materials

We present results of large scale (4000 atoms) atomistic simulations of liquid and amorphous GeTe based on a classical interatomic potential obtained by fitting a huge database of ab-initio energies by means of a Neural Network method. The availability of a reliable classical potential will allow addressing several issues on the properties of phase change materials presently beyond the capabili...

Large-Scale Molecular Dynamics Simulations of Three-Dimensional Ductile Fracture

We have performed massively parallel 3D molecular dynamics simulations with up to 35 million atoms to investigate ductile fracture. We have obtained mechanistic information at the atomistic level inaccessible to experiment. We observe dislocation loops emitted from the crack front|the rst time this has been seen in computer simulations. The sequence of dislocation emission (crack blunting proce...