Physical Sciences and Mathematics Commons^™

Predictive Coupled-Cluster Isomer Orderings For Some SiNCM (M, N ≤ 12) Clusters: A Pragmatic Comparison Between Dft And Complete Basis Limit Coupled-Cluster Benchmarks, Jason N. Byrd, Jesse J. Lutz, Duminda S. Ranasinghe, Yifan Jin, Ajith Perera, Xiaofeng F. Duan, Larry W. Burggraf, John A. Montgomery Jr.

Faculty Publications

The accurate determination of the preferred Si₁₂C₁₂ isomer is important to guide experimental efforts directed towards synthesizing SiC nano-wires and related polymer structures which are anticipated to be highly efficient exciton materials for opto-electronic devices. In order to definitively identify preferred isomeric structures for silicon carbon nano-clusters, highly accurate geometries, energies and harmonic zero point energies have been computed using coupled-cluster theory with systematic extrapolation to the complete basis limit for set of silicon carbon clusters ranging in size from SiC₃ to Si₁₂C₁₂. It is found that post-MBPT(2) correlation energy plays a …

Removal Of Perfluorooctanoic Acid From Water Using Primitive, Conventional And Novel Carbonaceous Sorbent Materials, Christopher K. Brown

Theses and Dissertations

Polyfluoroalkyl Substances (PFAS), like perfluorooctanoic acid, have been used for the last 50 years in a wide variety of industrial processes and consumer-based products, including polymer additives, lubricants, fire retardants and suppressants, pesticides, and surfactants (Buck et al. 2015). The Department of Defense (DoD) has used PFAS-based Aqueous Film Forming Foam (AFFF) at fire training facilities and aircraft hangars. AFFF has contaminated approximately 600 sites classified as fire training facilities with PFAS (Huang, 2013).

This study focused on testing the most likely carbonaceous adsorbent compounds to remediate PFAS-contaminated sites on Air Force installations. Batch tests were performed to determine the …