Curran, H.
, Wu, C.
, Marinov, N.
, Pitz, W.
and Westbrook, C.
(2021),
The Ideal Gas Thermodynamics of Diesel Fuel Ingredients. I. Naphthalene Derivatives and Their Radicals, Journal of Physical and Chemical Reference Data / JPCRD
(Accessed April 25, 2024)
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The Ideal Gas Thermodynamics of Diesel Fuel Ingredients. I. Naphthalene Derivatives and Their Radicals
Published
Author(s)
H Curran, , N Marinov, W J. Pitz, C K. Westbrook
Abstract
The molecular fundamentals of 21 Naphthalene derivatives were investigaged, calculated, and evaluated, and their ideal gas thermodynamic properties were calculated, for the sake of simulating the combustion properties of diesel 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 semi-empirical programs. The results can be used to estimate the MOPAC performance with polyaromatic species.Citation
Journal of Physical and Chemical Reference Data / JPCRD
Pub Type
Journals
Keywords
ab-initio calculations, Naphthalenic compounds, thermodynamics
Citation
Created October 12, 2021