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Full-Text Articles in Materials Science and Engineering
Deep Learning Of Microstructures, Amir Abbas Kazemzadeh Farizhandi
Deep Learning Of Microstructures, Amir Abbas Kazemzadeh Farizhandi
Boise State University Theses and Dissertations
The internal structure of materials also called the microstructure plays a critical role in the properties and performance of materials. The chemical element composition is one of the most critical factors in changing the structure of materials. However, the chemical composition alone is not the determining factor, and a change in the production process can also significantly alter the materials' structure. Therefore, many efforts have been made to discover and improve production methods to optimize the functional properties of materials. The most critical challenge in finding materials with enhanced properties is to understand and define the salient features of the …
Open-Source Workflows For Reproducible Molecular Simulation, Jenny W. Fothergill
Open-Source Workflows For Reproducible Molecular Simulation, Jenny W. Fothergill
Boise State University Theses and Dissertations
We apply molecular simulation to predict the equilibrium structure of organic molecular aggregates and how these structures determine material properties, with a focus on software engineering practices for ensuring correctness. Because simulations are implemented in software, there is potential for authentic scientific reproducibility in such work: An entire experimental apparatus (codebase) can be given to another investigator who should be able to use the same processes to find the same answers. Yet in practice, there are many barriers which stand in the way of reproducible molecular simulations that we address through automation, generalization, and software packaging. Collaboration on and application …