Numerical Study of PAHs and Soot Emissions from Gasoline–Methanol, Gasoline–Ethanol, and Gasoline–n-Butanol Blend Surrogates

Kalvakala, Krishna C.; Pal, Pinaki; Kukkadapu, Goutham; McNenly, Matthew J.; Aggarwal, Suresh

doi:10.1021/acs.energyfuels.2c00897

Numerical Study of PAHs and Soot Emissions from Gasoline–Methanol, Gasoline–Ethanol, and Gasoline–n-Butanol Blend Surrogates

Journal Article · Mon Jun 13 00:00:00 EDT 2022 · Energy and Fuels

DOI:https://doi.org/10.1021/acs.energyfuels.2c00897· OSTI ID:1889536

^[1]; Pal, Pinaki ^[2]; Kukkadapu, Goutham ^[3]; McNenly, Matthew J. ^[3]; Aggarwal, Suresh ^[1]

Univ. of Illinois, Chicago, IL (United States)
Argonne National Lab. (ANL), Lemont, IL (United States)
Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)

Soot formation is an intricate phenomenon, and soot propensity of a fuel is interwoven with the fuel composition, physical and chemical properties, and combustion environment. Here, the present study examines the hypothesis that in addition to the chemical composition of the fuel, the sooting nature of the fuel is closely coupled with its chemical property known as octane sensitivity (S). With this motivation, the present study numerically investigates the effects of gasoline surrogate composition and its property, octane sensitivity (S), on polycyclic aromatic hydrocarbons (PAHs) and soot emissions. Four-component toluene primary reference fuel (TPRF)–alcohol blends, comprising iso-octane, n-heptane, toluene, and one of the three different alcohols- methanol, ethanol, and n-butanol, are used as gasoline surrogates. A total of 320 TPRF–alcohol mixtures, with S in the range of 1–10, are examined under laminar counterflow diffusion flame conditions. A detailed chemical mechanism coupled with a comprehensive soot model, which includes reactions for soot inception, surface growth, PAH condensation, and oxidation, is adopted. The analysis indicates that the toluene content in the fuel mixture has a prominent effect, while the alcohol content and octane sensitivity of the fuel have a weak correlation with the PAHs and soot. Thus, it is not clear if any of these three variables, namely, toluene content in the fuel, alcohol content in the fuel, and S, are individually sufficient to characterize the PAHs and soot across various blends. For this reason, a new variable (X_CHO) based on the elemental composition of the fuel mixture is identified and it is shown that X_CHO along with S of the fuel characterize soot emissions satisfactorily. Further, a reaction path analysis indicates that the efficacy of alcohols in reducing soot emissions follows the order: methanol > ethanol > n-butanol.

View Accepted Manuscript (DOE)

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

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

Grant/Contract Number:: AC52-07NA27344; AC02-06CH11357

OSTI ID:: 1889536

Alternate ID(s):: OSTI ID: 1960303

Report Number(s):: LLNL-JRNL-839939; 1061167

Journal Information:: Energy and Fuels, Journal Name: Energy and Fuels Journal Issue: 13 Vol. 36; ISSN 0887-0624

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

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