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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 (≥ 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. Then, 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 themore » 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. Our 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), Sustainable Transportation Office. Bioenergy Technologies Office; 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:
Journal Article: 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. https://doi.org/10.1016/j.combustflame.2017.12.005
Das, Dhrubajyoti D., John, Peter C., McEnally, Charles S., Kim, Seonah, and Pfefferle, Lisa D. 2017. "Measuring and predicting sooting tendencies of oxygenates, alkanes, alkenes, cycloalkanes, and aromatics on a unified scale". United States. https://doi.org/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 (≥ 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. Then, 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. Our 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},
url = {https://www.osti.gov/biblio/1416906}, journal = {Combustion and Flame},
issn = {0010-2180},
number = C,
volume = 190,
place = {United States},
year = {Wed Dec 06 00:00:00 EST 2017},
month = {Wed Dec 06 00:00:00 EST 2017}
}

Journal Article:

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Cited by: 93 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 referenced in this record:

Relation of Smoke Point to Molecular Structure
journal, March 1953


Novel Micropyrolyis Index (MPI) to Estimate the Sooting Tendency of Fuels
journal, July 2008


Effect of molecular structure on incipient soot formation
journal, January 1983


Sooting behavior in temperature-controlled laminar diffusion flames
journal, October 1984


The effects of molecular structure on soot formation II. Diffusion flames
journal, October 1985


Some effects of molecular structure of single hydrocarbons on sooting tendency
journal, January 1996


A study of jet fuel sooting tendency using the threshold sooting index (TSI) model
journal, April 2007


Sooting tendencies of nonvolatile aromatic hydrocarbons
journal, January 2009


Sooting Tendencies of Oxygenated Hydrocarbons in Laboratory-Scale Flames
journal, March 2011


Structural group analysis for soot reduction tendency of oxygenated fuels
journal, July 2008


Laminar Smoke Points of Wax Candles
journal, April 2009


Sooting characteristics of surrogates for jet fuels
journal, June 2010


Examination of the Sooting Tendency of Three-Ring Aromatic Hydrocarbons and Their Saturated Counterparts
journal, May 2010


Group additivity in soot formation for the example of C-5 oxygenated hydrocarbon fuels
journal, August 2013


Particulate matter indices using fuel smoke point for vehicle emissions with gasoline, ethanol blends, and butanol blends
journal, May 2016


An Improved Method of Smoke Point Normalization
journal, June 2012


Sooting tendencies of primary reference fuels in atmospheric laminar diffusion flames burning into vitiated air
journal, June 2014


Sooting propensities of some gasoline surrogate fuels: Combined effects of fuel blending and air vitiation
journal, May 2015


Sooting tendencies of unsaturated esters in nonpremixed flames
journal, April 2015


Two-dimensional soot volume fraction measurements in flames doped with large hydrocarbons
journal, January 2017


Sooting tendencies of diesel fuels, jet fuels, and their surrogates in diffusion flames
journal, June 2017


Effects of methyl group on aromatic hydrocarbons on the nanostructures and oxidative reactivity of combustion-generated soot
journal, October 2016


Novel applications of topological indices. 2. Prediction of the threshold soot index for hydrocarbon fuels
journal, May 1987


Prediction of Sooting Tendency for Hydrocarbon Liquids in Diffusion Flames
journal, November 2005


A Quantitative Model for the Prediction of Sooting Tendency from Molecular Structure
journal, August 2017


BioCompoundML: A General Biofuel Property Screening Tool for Biological Molecules Using Random Forest Classifiers
journal, September 2016


Studies of aromatic hydrocarbon formation mechanisms in flames: Progress towards closing the fuel gap
journal, January 2006


Development of a Predictive Model for Gasoline Vehicle Particulate Matter Emissions
journal, August 2010


Methodology for Formulating Diesel Surrogate Fuels with Accurate Compositional, Ignition-Quality, and Volatility Characteristics
journal, May 2012


Heat of Vaporization Measurements for Ethanol Blends Up To 50 Volume Percent in Several Hydrocarbon Blendstocks and Implications for Knock in SI Engines
journal, April 2015


Chemical kinetic and combustion characteristics of transportation fuels
journal, January 2015


The Brazilian biofuels industry
journal, January 2008


Selection Criteria and Screening of Potential Biomass-Derived Streams as Fuel Blendstocks for Advanced Spark-Ignition Engines
journal, March 2017


Soot and thin-filament pyrometry using a color digital camera
journal, January 2011


Estimation of heats of formation of organic compounds by additivity methods
journal, November 1993


Absolute light calibration using S-type thermocouples
journal, January 2013


Digital camera measurements of soot temperature and soot volume fraction in axisymmetric flames
journal, January 2013


Spectrally Resolved Measurement of Flame Radiation to Determine Soot Temperature and Concentration
journal, September 2002


Abel inversion of deflectometric data: comparison of accuracy and noise propagation of existing techniques
journal, January 2009


Evaluation of the sooting properties of real fuels and their commonly used surrogates in a laminar co-flow diffusion flame
journal, June 2013


Additivity Rules for the Estimation of Molecular Properties. Thermodynamic Properties
journal, September 1958


Estimation of Pure-Component Properties from Group-Contributions
journal, July 1987


Principles of QSAR models validation: internal and external
journal, May 2007


Algorithm 676 ODRPACK: software for weighted orthogonal distance regression
journal, December 1989


The propagation of uncertainty with calibration equations
journal, June 2007


970 Million Druglike Small Molecules for Virtual Screening in the Chemical Universe Database GDB-13
journal, July 2009


Fuels for Advanced Combustion Engines Research Diesel Fuels: Analysis of Physical and Chemical Properties
journal, October 2009


Premixed ignition behavior of C9 fatty acid esters: A motored engine study
journal, June 2009


Yale Coflow Burner Information and CAD Drawings
dataset, January 2017


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