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Full-Text Articles in Engineering
Building Predictive Chemistry Models, Christopher Browne, Nicolas Onofrio, Alejandro Strachan
Building Predictive Chemistry Models, Christopher Browne, Nicolas Onofrio, Alejandro Strachan
The Summer Undergraduate Research Fellowship (SURF) Symposium
Density Functional Theory (DFT) simulations allow for sophisticated modeling of chemical interactions, but the extreme computational cost makes it inviable for large scale applications. Molecular dynamics models, specifically ReaxFF, can model much larger simulations with greater speed, but with lesser accuracy. The accuracy of ReaxFF can be improved by comparing predictions of both methods and tuning ReaxFF’s parameters. Molecular capabilities of ReaxFF were gauged by simulating copper complexes in water over a 200 ps range, and comparing energy predictions against ReaxFF. To gauge solid state capabilities, volumetric strain was applied to simulated copper bulk and the strain response functions used …
Molecular Exploration Tool, Weiyi Cao, Nicolas Onofrio, Alejandro Strachan
Molecular Exploration Tool, Weiyi Cao, Nicolas Onofrio, Alejandro Strachan
The Summer Undergraduate Research Fellowship (SURF) Symposium
Density Functional Theory (DFT) which is based on quantum mechanics theory has been broadly used to compute the energy and the structure of molecules and solids. However, the DFT method is limited when running calculations for a large system and only thousands of atoms can be solved. Alternatively, Molecular Dynamics (MD) simulation can be used to investigate the properties of the atomic system for large systems in the classical mechanics approximation. When running the MD simulation, the electronic structure is approximated by Force Fields (FF) which can be parametrized against DFT calculations. Nevertheless, the accuracy of the MD results and …
Crack Propagation Simulation Tool, Nilofer Rajpurkar, Hojin Kim, Alejandro Strachan
Crack Propagation Simulation Tool, Nilofer Rajpurkar, Hojin Kim, Alejandro Strachan
The Summer Undergraduate Research Fellowship (SURF) Symposium
In the massively engineered world that exists today, understanding material behavior is of paramount importance in caring for human safety in design. Molecular dynamic simulations on crack propagation through materials allow visualization of material behavior under stress. The tool, developed by the nanoHUB group as a part of the Network for Computational Nanotechnology at Purdue University, makes performing such simulations accessible to undergraduate students, highly qualified researchers, and all those in between. First, the input deck for the simulation parameters was simplified from the complex, language-specific code into a simple, user-friendly Graphic User Interface (GUI). Several interesting example cases were …