Artificial Neural Network Based Group Contribution Method for Estimating Cetane and Octane Numbers of Hydrocarbons and Oxygenated Organic Compounds

Kubic, William Louis; Jenkins, Rhodri W.; Moore, Cameron M.; Semelsberger, Troy Allen; Sutton, Andrew

doi:10.1021/acs.iecr.7b02753

Title: Artificial Neural Network Based Group Contribution Method for Estimating Cetane and Octane Numbers of Hydrocarbons and Oxygenated Organic Compounds

Abstract

Chemical pathways for converting biomass into fuels produce compounds for which key physical and chemical property data are unavailable. We developed an artificial neural network based group contribution method for estimating cetane and octane numbers that captures the complex dependence of fuel properties of pure compounds on chemical structure and is statistically superior to current methods.

Authors:

^[1];

^[1]

Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

Publication Date:: Thu Sep 28 00:00:00 EDT 2017

Research Org.:: Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)

Sponsoring Org.:: USDOE Laboratory Directed Research and Development (LDRD) Program

OSTI Identifier:: 1407892

Report Number(s):: LA-UR-17-24313
Journal ID: ISSN 0888-5885; TRN: US1703060

Grant/Contract Number:: AC52-06NA25396

Resource Type:: Accepted Manuscript

Journal Name:: Industrial and Engineering Chemistry Research

Additional Journal Information:: Journal Volume: 56; Journal Issue: 42; Journal ID: ISSN 0888-5885

Publisher:: American Chemical Society (ACS)

Country of Publication:: United States

Language:: English

Subject:: 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; Energy Sciences; Organic Chemistry

Citation Formats


                    Kubic, William Louis, Jenkins, Rhodri W., Moore, Cameron M., Semelsberger, Troy Allen, and Sutton, Andrew. Artificial Neural Network Based Group Contribution Method for Estimating Cetane and Octane Numbers of Hydrocarbons and Oxygenated Organic Compounds.  United States: N. p., 2017. 
Web.  doi:10.1021/acs.iecr.7b02753.

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                    Kubic, William Louis, Jenkins, Rhodri W., Moore, Cameron M., Semelsberger, Troy Allen, & Sutton, Andrew. Artificial Neural Network Based Group Contribution Method for Estimating Cetane and Octane Numbers of Hydrocarbons and Oxygenated Organic Compounds.  United States.  https://doi.org/10.1021/acs.iecr.7b02753

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                    Kubic, William Louis, Jenkins, Rhodri W., Moore, Cameron M., Semelsberger, Troy Allen, and Sutton, Andrew. Thu .  
"Artificial Neural Network Based Group Contribution Method for Estimating Cetane and Octane Numbers of Hydrocarbons and Oxygenated Organic Compounds".  United States.  https://doi.org/10.1021/acs.iecr.7b02753.  https://www.osti.gov/servlets/purl/1407892.

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@article{osti_1407892,

  title        = {Artificial Neural Network Based Group Contribution Method for Estimating Cetane and Octane Numbers of Hydrocarbons and Oxygenated Organic Compounds},

  author       = {Kubic, William Louis and Jenkins, Rhodri W. and Moore, Cameron M. and Semelsberger, Troy Allen and Sutton, Andrew},

  abstractNote = {Chemical pathways for converting biomass into fuels produce compounds for which key physical and chemical property data are unavailable. We developed an artificial neural network based group contribution method for estimating cetane and octane numbers that captures the complex dependence of fuel properties of pure compounds on chemical structure and is statistically superior to current methods.},

  doi          = {10.1021/acs.iecr.7b02753},

  journal      = {Industrial and Engineering Chemistry Research},

  number       = 42,

  volume       = 56,

  place        = {United States},

  year         = {Thu Sep 28 00:00:00 EDT 2017},

  month        = {Thu Sep 28 00:00:00 EDT 2017}

}

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https://doi.org/10.1021/acs.iecr.7b02753

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Works referencing / citing this record:

Chemistries and processes for the conversion of ethanol into middle-distillate fuels
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Similar Records

Title: Artificial Neural Network Based Group Contribution Method for Estimating Cetane and Octane Numbers of Hydrocarbons and Oxygenated Organic Compounds

Abstract

Citation Formats

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

Quantitative Correlation of Physical and Chemical Properties with Chemical Structure: Utility for Prediction journal, October 2010

Detailed Composition-Based Model for Predicting the Cetane Number of Diesel Fuels journal, January 2006

Development of a Detailed Gasoline Composition-Based Octane Model journal, January 2006

XXII.—The boiling points of homologous compounds. Part I. Simple and mixed ethers journal, January 1894

Structural Determination of Paraffin Boiling Points journal, January 1947

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712. Correlation of critical temperature, boiling point, and critical pressure journal, January 1949

Estimation of liquid heat capacity: Estimation of liquid heat capacity journal, October 1973

An Estimation of the Thermodynamic Properties of Organic Compounds in the Ideal Gas State. I. Acyclic Compounds and Cyclic Compounds with a Ring of Cyclopentane, Cyclohexane, Benzene, or Naphthalene journal, May 1979

Estimation of standard heats of formation ΔH * fT , standard entropies of formation ΔS * fT , standard free energies of formation ΔF * fT and absolute entropies S * fT of hydrocarbons from group contributions: An accurate approach journal, August 1976

New methods for the estimation of the viscosity coefficients of pure gases at moderate pressures(with particular reference to organic vapors) journal, January 1975

Structural Group Contribution Method for Predicting the Octane Number of Pure Hydrocarbon Liquids journal, January 2003

Prediction of cetane number by group additivity and carbon-13 Nuclear Magnetic Resonance journal, February 1987

Neural Network Prediction of Cetane Numbers for Isoparaffins and Diesel fuel journal, June 2001

A Novel Group Contribution Method for the Prediction of the Derived Cetane Number of Oxygenated Hydrocarbons journal, August 2015

On the reactivity of methylbenzenes journal, November 2010

Utilization of Renewable Oxygenates as Gasoline Blending Components report, August 2011

Prediction of the Cetane Number of Diesel Compounds Using the Quantitative Structure Property Relationship journal, October 2010

Flash Point and Cetane Number Predictions for Fuel Compounds Using Quantitative Structure Property Relationship (QSPR) Methods journal, September 2011

Predicting cetane numbers of n-alcohols and methyl esters from their physical properties journal, September 1990

Cetane numbers of branched and straight-chain fatty esters determined in an ignition quality tester☆ journal, May 2003

An approximation of the activity duration distribution in PERT journal, April 2001

Is Experimental Data Quality the Limiting Factor in Predicting the Aqueous Solubility of Druglike Molecules? journal, July 2014

A tutorial on support vector regression journal, August 2004

Chemistries and processes for the conversion of ethanol into middle-distillate fuels journal, March 2019

Production of cellulosic gasoline via levulinic ester self-condensation journal, January 2018

Tailoring diesel bioblendstock from integrated catalytic upgrading of carboxylic acids: a “fuel property first” approach journal, January 2019

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

Quantitative Correlation of Physical and Chemical Properties with Chemical Structure: Utility for Prediction
journal, October 2010

Detailed Composition-Based Model for Predicting the Cetane Number of Diesel Fuels
journal, January 2006

Development of a Detailed Gasoline Composition-Based Octane Model
journal, January 2006

XXII.—The boiling points of homologous compounds. Part I. Simple and mixed ethers
journal, January 1894

Structural Determination of Paraffin Boiling Points
journal, January 1947

Cetane numbers of hydrocarbons: calculations using optimal topological indices
journal, March 2008

712. Correlation of critical temperature, boiling point, and critical pressure
journal, January 1949

Estimation of liquid heat capacity: Estimation of liquid heat capacity
journal, October 1973

An Estimation of the Thermodynamic Properties of Organic Compounds in the Ideal Gas State. I. Acyclic Compounds and Cyclic Compounds with a Ring of Cyclopentane, Cyclohexane, Benzene, or Naphthalene
journal, May 1979

Estimation of standard heats of formation ΔH ^* _fT , standard entropies of formation ΔS ^* _fT , standard free energies of formation ΔF ^* _fT and absolute entropies S ^* _fT of hydrocarbons from group contributions: An accurate approach
journal, August 1976

New methods for the estimation of the viscosity coefficients of pure gases at moderate pressures(with particular reference to organic vapors)
journal, January 1975

Structural Group Contribution Method for Predicting the Octane Number of Pure Hydrocarbon Liquids
journal, January 2003

Prediction of cetane number by group additivity and carbon-13 Nuclear Magnetic Resonance
journal, February 1987

Neural Network Prediction of Cetane Numbers for Isoparaffins and Diesel fuel
journal, June 2001

A Novel Group Contribution Method for the Prediction of the Derived Cetane Number of Oxygenated Hydrocarbons
journal, August 2015

On the reactivity of methylbenzenes
journal, November 2010

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Flash Point and Cetane Number Predictions for Fuel Compounds Using Quantitative Structure Property Relationship (QSPR) Methods
journal, September 2011

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