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

Henry Curran; Christine Wu; Nick Marinov; William J. Pitz; Charles K. Westbrook; Alexander Burcat

doi:10.1063/1.1288947

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

Henry Curran, Christine Wu, Nick Marinov, William J. Pitz, Charles K. Westbrook, Alexander Burcat

Research output: Contribution to a Journal (Peer & Non Peer) › Article › peer-review

9 Citations (Scopus)

Abstract

The molecular fundamentals of 21 naphthalene derivatives were investigated, 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 semiempirical programs. The results can be used to estimate the MOPAC performance with poly aromatic species.

Original language	English
Pages (from-to)	463-517
Number of pages	55
Journal	Journal of Physical and Chemical Reference Data
Volume	29
Issue number	3
DOIs	https://doi.org/10.1063/1.1288947
Publication status	Published - 2000
Externally published	Yes

Keywords

Ab initio calculations
Naphthalenic compounds
Thermodynamics

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10.1063/1.1288947

Cite this

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title = "The ideal gas thermodynamics of diesel fuel ingredients. I. Naphthalene derivatives and their radicals",

abstract = "The molecular fundamentals of 21 naphthalene derivatives were investigated, 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 semiempirical programs. The results can be used to estimate the MOPAC performance with poly aromatic species.",

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AU - Curran, Henry

AU - Wu, Christine

AU - Marinov, Nick

AU - Pitz, William J.

AU - Westbrook, Charles K.

AU - Burcat, Alexander

PY - 2000

Y1 - 2000

N2 - The molecular fundamentals of 21 naphthalene derivatives were investigated, 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 semiempirical programs. The results can be used to estimate the MOPAC performance with poly aromatic species.

AB - The molecular fundamentals of 21 naphthalene derivatives were investigated, 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 semiempirical programs. The results can be used to estimate the MOPAC performance with poly aromatic species.

KW - Ab initio calculations

KW - Naphthalenic compounds

KW - Thermodynamics

UR - https://www.scopus.com/pages/publications/0034178439

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DO - 10.1063/1.1288947

M3 - Article

SN - 0047-2689

VL - 29

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JO - Journal of Physical and Chemical Reference Data

JF - Journal of Physical and Chemical Reference Data

IS - 3

ER -

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

Abstract

Keywords

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