Molecular Dynamics Simulations of Combustion Rates and Behaviors in Nanostructured Reactive Systems
Authors: Madison Rodriguez
Faculty Mentor: Douglas Spearot
College: Herbert Wertheim College of Engineering
Heterogeneous nanoparticle mixtures of appropriate chemistries have reactive capabilities. These systems provide high reactive diffusion followed by exothermic behavior; however, the role of changing system microstructure on combustion reaction rates is poorly understood. Thus, this work uses molecular dynamics simulations to study combustion in systems with nickel and aluminum nanoparticles uniformly heated from an external source to an ignition temperature, initiating a self-sustaining reaction. A MATLAB script is created to generate a randomized list of particle locations based on user input of number of particles, radius size, and nickel to aluminum ratio. The range of radii explored varies from 10 to 30 Angstroms, each with a system of 20 30 and 40 particles. Simulations are also evaluated with 30 particles of a 20 Angstrom radius ranging from 20% to 80% of aluminum.
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