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open access

Knowledge Discovery of Nanotube Mechanical Properties With an Informatics-Molecular Dynamics Approach

Description: Carbon nanotubes (CNT) have unparalleled mechanical properties, spanning several orders of magnitude over both length and time scales. Computational and experimental results vary greatly, partly due to the multitude of variables. Coupling physics-based molecular dynamics (MD) with informatics methodologies is proposed to navigate the large problem space. The adaptive intermolecular reactive empirical bond order (AIREBO) is used to model short range, long range and torsional interactions. A … more
Date: May 2012
Creator: Borders, Tammie L.
Item Type: Refine your search to only Thesis or Dissertation
Partner: UNT Libraries
open access

Thermochemistry Investigations Via the Correlation Consistent Composite Approach

Description: Since the development of the correlation consistent composite approach (ccCA) in 2006, ccCA has been shown to be applicable across the periodic table, producing, on average, energetic properties (e.g., ionization potentials, electron affinities, enthalpies of formation, bond dissociation energies) within 1 kcal/mol for main group compounds. This dissertation utilizes ccCA in the investigation of several chemical systems including nitrogen-containing compounds, sulfur-containing compounds, and c… more
Date: December 2012
Creator: Jorgensen, Kameron R.
Item Type: Refine your search to only Thesis or Dissertation
Partner: UNT Libraries
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