Strategies for constructing reaction networks of lubricant degradation

Jim Pfaendtner; Linda J Broadbelt; Q Jane Wang

Strategies for constructing reaction networks of lubricant degradation

Jim Pfaendtner, Linda J Broadbelt^*, Q Jane Wang

^*Corresponding author for this work

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution

Abstract

Automated mechanism generation is an essential tool to be able to create mechanistic models of lubricant degradation chemistry. Detailed reaction mechanisms of lubricant degradation are presented. Using the principles of automated mechanism generation and the hierarchy of rate constant specification, the applicability of this approach to hydrocarbon oxidation is tested. Reaction mechanisms of the oxidation of ethylbenzene, propane, and octane are successfully constructed. These mechanisms derive insights about lubricant degradation chemistry while working with smaller, more tractable systems. Using automated mechanism generation and available kinetic data from the literature, these systems are modeled very well. This is an abstract of a paper presented at the World Tribology Congress III (Washington, DC 9/12-16/2005).

Original language	English (US)
Title of host publication	Proceedings of the World Tribology Congress III - WTC 2005
State	Published - Dec 1 2005
Event	2005 World Tribology Congress III - Washington, D.C., United States Duration: Sep 12 2005 → Sep 16 2005

Other

Other	2005 World Tribology Congress III
Country/Territory	United States
City	Washington, D.C.
Period	9/12/05 → 9/16/05

ASJC Scopus subject areas

Energy(all)

Cite this

@inproceedings{bc08ef930e99424cbbfeb9ad98da3231,

title = "Strategies for constructing reaction networks of lubricant degradation",

abstract = "Automated mechanism generation is an essential tool to be able to create mechanistic models of lubricant degradation chemistry. Detailed reaction mechanisms of lubricant degradation are presented. Using the principles of automated mechanism generation and the hierarchy of rate constant specification, the applicability of this approach to hydrocarbon oxidation is tested. Reaction mechanisms of the oxidation of ethylbenzene, propane, and octane are successfully constructed. These mechanisms derive insights about lubricant degradation chemistry while working with smaller, more tractable systems. Using automated mechanism generation and available kinetic data from the literature, these systems are modeled very well. This is an abstract of a paper presented at the World Tribology Congress III (Washington, DC 9/12-16/2005).",

author = "Jim Pfaendtner and Broadbelt, {Linda J} and Wang, {Q Jane}",

year = "2005",

month = dec,

day = "1",

language = "English (US)",

isbn = "079183767X",

booktitle = "Proceedings of the World Tribology Congress III - WTC 2005",

note = "2005 World Tribology Congress III ; Conference date: 12-09-2005 Through 16-09-2005",

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TY - GEN

T1 - Strategies for constructing reaction networks of lubricant degradation

AU - Pfaendtner, Jim

AU - Broadbelt, Linda J

AU - Wang, Q Jane

PY - 2005/12/1

Y1 - 2005/12/1

N2 - Automated mechanism generation is an essential tool to be able to create mechanistic models of lubricant degradation chemistry. Detailed reaction mechanisms of lubricant degradation are presented. Using the principles of automated mechanism generation and the hierarchy of rate constant specification, the applicability of this approach to hydrocarbon oxidation is tested. Reaction mechanisms of the oxidation of ethylbenzene, propane, and octane are successfully constructed. These mechanisms derive insights about lubricant degradation chemistry while working with smaller, more tractable systems. Using automated mechanism generation and available kinetic data from the literature, these systems are modeled very well. This is an abstract of a paper presented at the World Tribology Congress III (Washington, DC 9/12-16/2005).

AB - Automated mechanism generation is an essential tool to be able to create mechanistic models of lubricant degradation chemistry. Detailed reaction mechanisms of lubricant degradation are presented. Using the principles of automated mechanism generation and the hierarchy of rate constant specification, the applicability of this approach to hydrocarbon oxidation is tested. Reaction mechanisms of the oxidation of ethylbenzene, propane, and octane are successfully constructed. These mechanisms derive insights about lubricant degradation chemistry while working with smaller, more tractable systems. Using automated mechanism generation and available kinetic data from the literature, these systems are modeled very well. This is an abstract of a paper presented at the World Tribology Congress III (Washington, DC 9/12-16/2005).

UR - http://www.scopus.com/inward/record.url?scp=33644841029&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=33644841029&partnerID=8YFLogxK

M3 - Conference contribution

AN - SCOPUS:33644841029

SN - 079183767X

BT - Proceedings of the World Tribology Congress III - WTC 2005

T2 - 2005 World Tribology Congress III

Y2 - 12 September 2005 through 16 September 2005

ER -

Strategies for constructing reaction networks of lubricant degradation

Abstract

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ASJC Scopus subject areas

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