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The Ideal Gas Thermodynamics of Diesel Fuel Ingredients. I. Naphthalene Derivatives and Their Radicals

Published

Author(s)

H Curran, C M. Wu, 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

Keywords

ab-initio calculations, Naphthalenic compounds, thermodynamics

Citation

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 June 16, 2024)

Issues

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Created October 12, 2021