Feature activated molecular dynamics: An efficient approach for atomistic simulation of solid-state aggregation phenomena

Feature activated molecular dynamics: an efficient approach for atomistic simulation of solid-state aggregation phenomena.

An efficient approach is presented for performing efficient molecular dynamics simulations of solute aggregation in crystalline solids. The method dynamically divides the total simulation space into "active" regions centered about each minority species, in which regular molecular dynamics is performed. The number, size, and shape of these regions is updated periodically based on the distributio...

An Internally Consistent Approach for Modeling Solid-State Aggregation: II. Mean-Field Representation of Atomistic Processes

Internally Consistent Approach for Modeling Solid-State Aggregation: I. Atomistic Calculations of Vacancy Clustering in Silicon

A computational framework is presented for describing the nucleation and growth of vacancy clusters in crystalline silicon. The overall approach is based on a parametrically consistent comparison between two representations of the process in order to provide a systematic method for probing the details of atomic mechanisms responsible for aggregation. In this paper, the atomistic component of th...

Molecular Dynamics Simulation of Supercritical Spray Phenomena

Results showed that the way the fluid-wall interaction is modeled in molecular dynamics simulations has a strong effect on the resultant simulation of liquid injection into a gas. It was found that modeling the wall as individual atoms (atomistic model) interacting with the fluid resulted in the fluid remaining in an injection tube absent any pressure or body force to force it into a gaseous re...

Direct Simulation of Aggregation Phenomena

We present here an algorithm to simulate the motion of rigid bodies subject to a non–overlapping constraint, and which tend to aggregate when they get close to each other. The motion is induced by external forces. Two types of forces are considered here: drift force induced by the action of a surrounding fluid whose motion is prescribed, and stochastic forces modelling random shocks of molecule...