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Title: Measuring and predicting sooting tendencies of oxygenates, alkanes, alkenes, cycloalkanes, and aromatics on a unified scale

Abstract

Databases of sooting indices, based on measuring some aspect of sooting behavior in a standardized combustion environment, are useful in providing information on the comparative sooting tendencies of different fuels or pure compounds. However, newer biofuels have varied chemical structures including both aromatic and oxygenated functional groups, which expands the chemical space of relevant compounds. In this work, we propose a unified sooting tendency database for pure compounds, including both regular and oxygenated hydrocarbons, which is based on combining two disparate databases of yield-based sooting tendency measurements in the literature. Unification of the different databases was made possible by leveraging the greater dynamic range of the color ratio pyrometry soot diagnostic. This unified database contains a substantial number of pure compounds (greater than or equal to 400 total) from multiple categories of hydrocarbons important in modern fuels and establishes the sooting tendencies of aromatic and oxygenated hydrocarbons on the same numeric scale for the first time. Using this unified sooting tendency database, we have developed a predictive model for sooting behavior applicable to a broad range of hydrocarbons and oxygenated hydrocarbons. The model decomposes each compound into single-carbon fragments and assigns a sooting tendency contribution to each fragment based onmore » regression against the unified database. The model's predictive accuracy (as demonstrated by leave-one-out cross-validation) is comparable to a previously developed, more detailed predictive model. The fitted model provides insight into the effects of chemical structure on soot formation, and cases where its predictions fail reveal the presence of more complicated kinetic sooting mechanisms. This work will therefore enable the rational design of low-sooting fuel blends from a wide range of feedstocks and chemical functionalities.« less

Authors:
 [1];  [2];  [1];  [2];  [1]
  1. Yale Univ., New Haven, CT (United States)
  2. National Renewable Energy Lab. (NREL), Golden, CO (United States)
Publication Date:
Research Org.:
National Renewable Energy Lab. (NREL), Golden, CO (United States); Yale Univ., New Haven, CT (United States)
Sponsoring Org.:
USDOE Office of Energy Efficiency and Renewable Energy (EERE), Bioenergy Technologies Office (EE-3B); USDOE Office of Energy Efficiency and Renewable Energy (EERE), Vehicle Technologies Office (EE-3V); National Science Foundation (NSF)
OSTI Identifier:
1416906
Alternate Identifier(s):
OSTI ID: 1415227; OSTI ID: 1548871
Report Number(s):
NREL/JA-2700-70702
Journal ID: ISSN 0010-2180
Grant/Contract Number:  
AC36-08GO28308; EE0007983; CBET 1604983
Resource Type:
Accepted Manuscript
Journal Name:
Combustion and Flame
Additional Journal Information:
Journal Volume: 190; Journal Issue: C; Journal ID: ISSN 0010-2180
Publisher:
Elsevier
Country of Publication:
United States
Language:
English
Subject:
09 BIOMASS FUELS; soot; biofuels; color ratio pyrometry; group contribution method; 32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATION; 54 ENVIRONMENTAL SCIENCES; 33 ADVANCED PROPULSION SYSTEMS

Citation Formats

Das, Dhrubajyoti D., John, Peter C., McEnally, Charles S., Kim, Seonah, and Pfefferle, Lisa D. Measuring and predicting sooting tendencies of oxygenates, alkanes, alkenes, cycloalkanes, and aromatics on a unified scale. United States: N. p., 2017. Web. doi:10.1016/j.combustflame.2017.12.005.
Das, Dhrubajyoti D., John, Peter C., McEnally, Charles S., Kim, Seonah, & Pfefferle, Lisa D. Measuring and predicting sooting tendencies of oxygenates, alkanes, alkenes, cycloalkanes, and aromatics on a unified scale. United States. doi:10.1016/j.combustflame.2017.12.005.
Das, Dhrubajyoti D., John, Peter C., McEnally, Charles S., Kim, Seonah, and Pfefferle, Lisa D. Wed . "Measuring and predicting sooting tendencies of oxygenates, alkanes, alkenes, cycloalkanes, and aromatics on a unified scale". United States. doi:10.1016/j.combustflame.2017.12.005. https://www.osti.gov/servlets/purl/1416906.
@article{osti_1416906,
title = {Measuring and predicting sooting tendencies of oxygenates, alkanes, alkenes, cycloalkanes, and aromatics on a unified scale},
author = {Das, Dhrubajyoti D. and John, Peter C. and McEnally, Charles S. and Kim, Seonah and Pfefferle, Lisa D.},
abstractNote = {Databases of sooting indices, based on measuring some aspect of sooting behavior in a standardized combustion environment, are useful in providing information on the comparative sooting tendencies of different fuels or pure compounds. However, newer biofuels have varied chemical structures including both aromatic and oxygenated functional groups, which expands the chemical space of relevant compounds. In this work, we propose a unified sooting tendency database for pure compounds, including both regular and oxygenated hydrocarbons, which is based on combining two disparate databases of yield-based sooting tendency measurements in the literature. Unification of the different databases was made possible by leveraging the greater dynamic range of the color ratio pyrometry soot diagnostic. This unified database contains a substantial number of pure compounds (greater than or equal to 400 total) from multiple categories of hydrocarbons important in modern fuels and establishes the sooting tendencies of aromatic and oxygenated hydrocarbons on the same numeric scale for the first time. Using this unified sooting tendency database, we have developed a predictive model for sooting behavior applicable to a broad range of hydrocarbons and oxygenated hydrocarbons. The model decomposes each compound into single-carbon fragments and assigns a sooting tendency contribution to each fragment based on regression against the unified database. The model's predictive accuracy (as demonstrated by leave-one-out cross-validation) is comparable to a previously developed, more detailed predictive model. The fitted model provides insight into the effects of chemical structure on soot formation, and cases where its predictions fail reveal the presence of more complicated kinetic sooting mechanisms. This work will therefore enable the rational design of low-sooting fuel blends from a wide range of feedstocks and chemical functionalities.},
doi = {10.1016/j.combustflame.2017.12.005},
journal = {Combustion and Flame},
number = C,
volume = 190,
place = {United States},
year = {2017},
month = {12}
}

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Cited by: 8 works
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Figures / Tables:

Table 1 Table 1: Summary of literature sources of Yield Sooting Indices (YSI), the index (or reference) compounds used to define the YSI scale therein, and the YSI values for the respective index compounds.

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Works referencing / citing this record:

Improved methodology for performing the inverse Abel transform of flame images for color ratio pyrometry
journal, January 2019

  • Dreyer, Jochen A. H.; Slavchov, Radomir I.; Rees, Eric J.
  • Applied Optics, Vol. 58, Issue 10
  • DOI: 10.1364/ao.58.002662

Improved methodology for performing the inverse Abel transform of flame images for color ratio pyrometry
journal, January 2019

  • Dreyer, Jochen A. H.; Slavchov, Radomir I.; Rees, Eric J.
  • Applied Optics, Vol. 58, Issue 10
  • DOI: 10.1364/ao.58.002662