Techniques for error quantification of molecular dynamics and
simulation of detonation shock dynamics
Francesca Grogan
UCSD
Abstract:
We explore two problems with applications in detonation shock dynamics and
molecular dynamics. First, we discuss level set methods, which are a
popular approach to modeling evolving interfaces. We present a level set
advection solver in two and three dimensions using high-order finite
elements. Our approach leads to stable front propagation and convergence
on high-order, curved, unstructured meshes. The solver's ability to
implicitly track moving fronts lends itself to a number of applications;
in particular, we highlight applications to high-explosive (HE) burn and
detonation shock dynamics (DSD).
In the second half, we look at molecular dynamics (MD) simulations, which
are widely used to study the motion and thermodynamic properties of
molecules. Computational limitations and the complexity of problems,
however, result in the need for error quantification. We examine the
inherent two-scale nature of MD to construct a large-scale dynamics
approximation as a means of error estimation.