Nanotechnology Fabrication | Open Access Articles

Redefining Research In Nanotechnology Simulations: A New Approach To Data Caching And Analysis, Darin Tsai, Alan Zhang, Aloysius Rebeiro

The Journal of Purdue Undergraduate Research

No abstract provided.

Modular Approach To Spintronics, Kerem Yunus Camsari

Open Access Dissertations

There has been enormous progress in the last two decades, effectively combining spintronics and magnetics into a powerful force that is shaping the field of memory devices. New materials and phenomena continue to be discovered at an impressive rate, providing an ever-increasing set of building blocks that could be exploited in designing transistor-like functional devices of the future. The objective of this thesis is to provide a quantitative foundation for this building block approach, so that new discoveries can be integrated into functional device concepts, quickly analyzed and critically evaluated. Through careful benchmarking against available theory and experiments we establish …

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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 …