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Parallelization Of A Three-Dimensional Full Multigrid Algorithm To Simulate Tumor Growth, Dylan Goodin, Chin F. Ng, Hermann B. Frieboes
Parallelization Of A Three-Dimensional Full Multigrid Algorithm To Simulate Tumor Growth, Dylan Goodin, Chin F. Ng, Hermann B. Frieboes
Commonwealth Computational Summit
We present the performance gains of an openMP implementation of a fully adaptive nonlinear full multigrid (FMG) algorithm to simulate three-dimensional multispecies desmoplastic tumor growth on computer systems of varying processing capabilities. The FMG algorithm is applied to solve a recently published thermodynamic mixture model that uses a diffuse interface approach with fourth-order reaction-advection-diffusion PDEs (Cahn-Hilliard-type equations) that are coupled, nonlinear, and numerically stiff. The model includes multiple cell species and extracellular matrix (ECM), with adhesive and elastic energy contributions in chemical potential terms, as well as including blood and lymphatic vessels represented as continuous vasculatures. Advection-reaction-diffusion PDEs are employed …
Modelling Catalytic Structures With Python And Ase, Tommie L. Day, Peilin Liao, Pilsun Yoo
Modelling Catalytic Structures With Python And Ase, Tommie L. Day, Peilin Liao, Pilsun Yoo
The Summer Undergraduate Research Fellowship (SURF) Symposium
Voltaic cells hold great potential as a source of clean electricity generation. These fuel sources are more efficient than combustion engines, and they do not produce environmentally harmful by-products. The electrochemical reaction which occurs within the cell is typically catalyzed by platinum, which increases the cost. The search for a better performing, less expensive catalyst is hindered by the lack of a complete, predictive theory of catalysis. Using Quantum Espresso and the Atomic Simulation Environment library for Python, we created a tool for nanoHUB.org which can visually and computationally model catalytic surfaces. This tool can simulate nanoparticles and metallic surfaces …
Simulating Dynamic Failure Of Polymer-Bonded Explosives Under Periodic Excitation, Rachel Kohler, Camilo Duarte Cordon, Marisol Koslowski
Simulating Dynamic Failure Of Polymer-Bonded Explosives Under Periodic Excitation, Rachel Kohler, Camilo Duarte Cordon, Marisol Koslowski
The Summer Undergraduate Research Fellowship (SURF) Symposium
Accidental mishandling of explosive materials leads to thousands of injuries in the US every year. Understanding the mechanisms behind the detonation process is crucial to prevent such accidents. In polymer-bonded explosives (PBX), high-frequency mechanical excitation generates thermal energy and can lead to an increase in temperature and vapor pressure, and potentially the initiation of the detonation process. However, the mechanisms behind this energy release, such as the effects of dynamic fracture and friction, are not well understood. Experimental data is difficult to collect due to the different time scales of reactions and vibrations, so research is aided by running simulations …