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Full-Text Articles in Materials Science and Engineering
Simulation Of Bio-Inspired Porous Battery Electrodes, Raju Gupta, R. Edwin Garcia, Rui Tu
Simulation Of Bio-Inspired Porous Battery Electrodes, Raju Gupta, R. Edwin Garcia, Rui Tu
The Summer Undergraduate Research Fellowship (SURF) Symposium
Advancement of technology has led to the increase in use of electronic devices. However, longer life of the rechargeable battery used in electronic devices is one of the biggest issue and demand in the world of electronic devices at present. Battery's performance is affected by the orientation, arrangement, shape and size, and porosity of the materials out of which battery electrodes are made. The goal of this project is to develop a set of numerical libraries that allow developing material micro structures that will allow increasing the performance of rechargeable batteries. We focused on the development of an algorithm that …
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 …