The ideal gas thermodynamics of diesel fuel ingredients. I. Naphthalene derivatives and their radicals

Authors
Curran, H Wu, C Marinov, N Pitz, WJ Westbrook, CK Burcat, A
Citation
H. Curran et al., The ideal gas thermodynamics of diesel fuel ingredients. I. Naphthalene derivatives and their radicals, J PHYS CH R, 29(3), 2000, pp. 463-517
Citations number
50
Categorie Soggetti
Multidisciplinary
Journal title
JOURNAL OF PHYSICAL AND CHEMICAL REFERENCE DATA
ISSN journal
00472689 → ACNP
Volume
29
Issue
3
Year of publication
2000
Pages
463 - 517
Database
ISI
SICI code
0047-2689(200005/06)29:3<463:TIGTOD>2.0.ZU;2-6
Abstract
The molecular fundamentals of 21 naphthalene derivatives were investigated, calculated and evaluated, and their ideal gas thermodynamic properties wer e calculated, for the sake of simulating the combustion properties of diese l fuel. Ten of these species are stable molecules and 11 are radicals. The molecular fundamentals are calculated using Gaussian 94 ab initio and MOPAC 6 semiempirical programs. The results can be used to estimate the MOPAC pe rformance with polyaromatic species. (C) 2000 American institute of Physics . [S0047-2689(00)00303-2].