Multiscale polymer analysis

Multiscale models of polyurea spanning molecular dynamics simulations, coarse-grained molecular dynamics, and micromechanics of polyurea composites (fibers and inclusions).

Coarse-grained molecular mapping of polyurea soft chain segments.

Extended Finite Element Methods (XFEM)

We are working to develop new finite element methods to model highly inhomogeneous materials in order to study the effect of material microstructure on properties such as strength, toughness, and dynamic performance such as shock absorption.

Enrichment functions for strong
and weak discontinuities
Stress field around an
inclusion with a refined mesh.
3D XFEM model of stress concentrations near particle inclusions in an aluminum alloy.

XFEM Modeling of dislocations in complex materials

Examples of dislocation models: (clockwise from top right) stress contours around a dislocation loop, stress magnitude in a quantum dot, quantum dot geometry, energy density of a quantum dot.

Multiscale methods and simulation

Coupled atomistic-to-continuum simulation of a crack in a graphene sheet.

Atomic slip in a sheared sample containing nano-sized void.
Click on image for movie (4.7 MB).