Title: An improved detailed chemical kinetic model for C3-C4 linear and iso-alcohols and their blends with gasoline at engine-relevant conditions

Abstract

Propanol and butanol isomers have received significant research attention as promising fuel additives or neat biofuels. Robust chemical kinetic models are needed that can provide accurate and efficient predictions of combustion performance across a wide range of engine relevant conditions. Herein, this study seeks to improve the understanding of ignition and combustion behavior of pure C3-C4 linear and iso-alcohols, and their blends with gasoline at engine-relevant conditions. In this work, a kinetic model with improved thermochemistry and reaction kinetics was developed based on recent theoretical calculations of H-atom abstraction and peroxy radical reaction rates. Kinetic model validations are reported, and the current model reproduces the ignition delay times of the C3 and C4 alcohols well. Variations in reactivity over a wide range of temperatures and other operating conditions are also well predicted by the current model. Recent ignition delay time measurements from a rapid compression machine of neat iso-propanol and iso-butanol [Cheng et al., Proc. Combust Inst. (2020)] and blends with a research grade gasoline [Goldsborough et al., Proc. Combust Inst. (2020)] at elevated pressure (20–40 bar) and intermediate temperatures (780–950 K) were used to demonstrate the accuracy of the current kinetic model at conditions relevant to boosted spark-ignition engines.more » The effects of alcohol blending with gasoline on the autoignition behavior are discussed. The current model captures the suppression of reactivity in the low-temperature and negative-temperature-coefficient (NTC) region when either isopropanol and isobutanol are added to a research grade gasoline. Sensitivity and reaction flux analysis were performed to provide insights into the relevant fuel chemistry of the C3-C4 alcohols.« less

Authors:

Saggese, Chiara  ^[1];

• Search DOE PAGES for author "Saggese, Chiara"
• Search DOE PAGES for ORCID "0000-0002-5481-0442"

Thomas, Charlotte M.  ^[2];

• Search DOE PAGES for author "Thomas, Charlotte M."
• Search DOE PAGES for ORCID "0000-0003-1129-1926"

Wagnon, Scott W.  ^[1];

• Search DOE PAGES for author "Wagnon, Scott W."
• Search DOE PAGES for ORCID "0000-0003-2172-5230"

Kukkadapu, Goutham  ^[1];

• Search DOE PAGES for author "Kukkadapu, Goutham"
• Search DOE PAGES for ORCID "0000-0003-0240-4028"

Cheng, Song  ^[3];

• Search DOE PAGES for author "Cheng, Song"
• Search DOE PAGES for ORCID "0000-0001-6494-8659"

Kang, Dongil ^[3]; Goldsborough, S. Scott ^[3]; Pitz, William J. ^[1]

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+ Show Author Affiliations

1. Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
2. Univ. of Michigan, Ann Arbor, MI (United States)
3. Argonne National Lab. (ANL), Argonne, IL (United States)

Publication Date:

Sat Aug 15 00:00:00 EDT 2020

Research Org.:

Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States); Argonne National Laboratory (ANL), Argonne, IL (United States)

Sponsoring Org.:

USDOE National Nuclear Security Administration (NNSA); USDOE Office of Energy Efficiency and Renewable Energy (EERE), Transportation Office. Bioenergy Technologies Office; USDOE Office of Energy Efficiency and Renewable Energy (EERE), Transportation Office. Vehicle Technologies Office

OSTI Identifier:

1770024

Alternate Identifier(s):

OSTI ID: 1777023; OSTI ID: 1855959

Report Number(s):

LLNL-JRNL-795962
Journal ID: ISSN 1540-7489; 997150

Grant/Contract Number:  

AC52-07NA27344; AC02-06CH11357

Resource Type:

Accepted Manuscript

Journal Name:

Proceedings of the Combustion Institute

Additional Journal Information:

Journal Volume: 38; Journal Issue: 1; Journal ID: ISSN 1540-7489

Publisher:

Elsevier

Country of Publication:

United States

Language:

English

Subject:

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; Propanol; butanol; chemical kinetics; ignition delay time; fuel blend combustion