Publications

Thompson, Aidan P.; Shan, Tzu-Ray S.; Wixom, Ryan R.; Yarrington, Cole Y.

Abstract not provided.

Shan, Tzu-Ray S.; Aktulga, hasan m.; Knight, Chris K.; Coffman, Paul C.; Jiang, Wei J.

Hybrid parallelism allows high performance computing applications to better leverage the increasing on-node parallelism of modern supercomputers. In this paper, we present a hybrid parallel implementation of the widely used LAMMPS/ReaxC package, where the construction of bonded and nonbonded lists and evaluation of complex ReaxFF interactions are implemented efficiently using OpenMP parallelism. Additionally, the performance of the QEq charge equilibration scheme is examined and a dual-solver is implemented. We present the performance of the resulting ReaxC-OMP package on a state-of-the-art multi-core architecture Mira, an IBM BlueGene/Q supercomputer. For system sizes ranging from 32 thousand to 16.6 million particles, speedups in the range of 1.5-4.5x are observed using the new ReaxC-OMP software. Sustained performance improvements have been observed for up to 262,144 cores (1,048,576 processes) of Mira with a weak scaling efficiency of 91.5% in larger simulations containing 16.6 million particles.

Trott, Christian R.; Shan, Tzu-Ray S.; Moore, Stan G.; Thompson, Aidan P.; Plimpton, Steven J.

Abstract not provided.

Trott, Christian R.; Thompson, Aidan P.; Plimpton, Steven J.; Moore, Stan G.; Shan, Tzu-Ray S.

Abstract not provided.

Shan, Tzu-Ray S.

Abstract not provided.

Shan, Tzu-Ray S.

Abstract not provided.

Shan, Tzu-Ray S.; Thompson, Aidan P.

Scientific impact: The project supports the investigation of energetic materials. This work is providing fundamental insight into initiation mechanisms in energetic materials.

Shan, Tzu-Ray S.; Thompson, Aidan P.

End of year summary including report on project milestones, project productivity, and next steps.

Shan, Tzu-Ray S.

Abstract not provided.

Moore, Stan G.; Shan, Tzu-Ray S.

Abstract not provided.

Shan, Tzu-Ray S.; Thompson, Aidan P.; Yarrington, Cole Y.; Kittell, David E.; Wixom, Ryan R.

Abstract not provided.

Yarrington, Cole Y.; Wixom, Ryan R.; Kittell, David E.; Thompson, Aidan P.; Shan, Tzu-Ray S.

Abstract not provided.

Shan, Tzu-Ray S.

Abstract not provided.

Shan, Tzu-Ray S.; Wixom, Ryan R.; Thompson, Aidan P.

Abstract not provided.

The 15th International Detonation Symposium

Shan, Tzu-Ray S.; Thompson, Aidan P.

Abstract not provided.

15th International Detonation Symposium

Shan, Tzu-Ray S.; Wixom, Ryan R.; Thompson, Aidan P.

Abstract not provided.

Shan, Tzu-Ray S.; Thompson, Aidan P.

Abstract not provided.

Shan, Tzu-Ray S.; Wixom, Ryan R.; Thompson, Aidan P.

Abstract not provided.

Journal of Physics: Conference Series

Thompson, Aidan P.; Shan, Tzu-Ray S.

Ammonium nitrate mixed with fuel oil (ANFO) is a commonly used blasting agent. In this paper we investigated the shock properties of pure ammonium nitrate (AN) and two different mixtures of ammonium nitrate and n-dodecane by characterizing their Hugoniot states. We simulated shock compression of pure AN and ANFO mixtures using the Multi-scale Shock Technique, and observed differences in chemical reaction. We also performed a large-scale explicit sub-threshold shock of AN crystal with a 10 nm void filled with 4.4 wt% of n-dodecane. We observed the formation of hotspots and enhanced reactivity at the interface region between AN and n-dodecane molecules.

Shan, Tzu-Ray S.; Thompson, Aidan P.; Plimpton, Steven J.

Abstract not provided.

Shan, Tzu-Ray S.

Abstract not provided.

Shan, Tzu-Ray S.

Abstract not provided.

Shan, Tzu-Ray S.; Thompson, Aidan P.; Wills, Ann E.

Abstract not provided.

Proposed for publication in Jounal of Physical Chemistry A.

Thompson, Aidan P.; Shan, Tzu-Ray S.

Abstract not provided.