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Title: Simulation of Vacuum Ultraviolet Absorption Spectra: Paraffin, Isoparaffin, Olefin, Naphthene, and Aromatic Hydrocarbon Class Compounds
The advent of a new vacuum ultraviolet (VUV) spectroscopic absorption detector for gas chromatography has enabled applications in many areas. Theoretical simulations of VUV spectra using computational chemistry can aid the new technique in situations where experimental spectra are unavailable. In this study, VUV spectral simulations of paraffin, isoparaffin, olefin, naphthene, and aromatic (PIONA) compounds using time-dependent density functional theory (TDDFT) methods were investigated. Important factors for the simulations, such as functionals/basis sets and formalism of oscillator strength calculations, were examined and parameters for future PIONA compound simulations were obtained by fitting computational results to experimental spectra. The simulations produced satisfactory correlations between experimental observations and theoretical calculations, and enabled potential analysis applications for complex higher distillate fuels, such as diesel fuel. Further improvement of the methods was proposed.  more » « less
Award ID(s):
1634448
NSF-PAR ID:
10196502
Author(s) / Creator(s):
; ; ;
Date Published:
Journal Name:
Applied Spectroscopy
Volume:
74
Issue:
1
ISSN:
0003-7028
Page Range / eLocation ID:
72 to 80
Format(s):
Medium: X
Sponsoring Org:
National Science Foundation
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