Search Menu
DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information
Search Scholarly Publications

Title: Development of a Thermophysical Properties Model for Flowsheet Simulation of Biomass Pyrolysis Processes

Abstract

A properties model was developed for use in commercial process simulators to model pyrolysis of lignocellulosic biomass. The component list was chosen to enable process simulations based on a recently published lumped pyrolysis kinetics model. Since many of the compounds involved in pyrolysis are not found in simulator databanks, estimation based on available literature data was used to establish missing parameters. Standard solid enthalpy of formation, solid heat capacity, and solid density estimates calculated from the limited experimental data available were prepared for six biomass constituents and nine intermediate and end-products of their pyrolysis. Ideal gas enthalpy of formation and heat capacity, critical property, and vapor pressure estimates were prepared for another four pyrolysis end-products and one biomass component. The estimates were all validated against the closest available experimental data in the literature. The addition of these new components and properties allows thermodynamically rigorous simulation of lumped biomass pyrolysis reactions with accurate energy balances. Furthermore enthalpies of reaction calculated from the properties model were compared with reported reaction enthalpies for the same lumped biomass pyrolysis reactions and found to be in general agreement.

Authors:
ORCiD logo [1];  [2]; ORCiD logo [2]
+ Show Author Affiliations
  1. Savannah River National Lab, Aiken, SC (United States)
  2. Texas Tech Univ., Lubbock, TX (United States)
Publication Date:
Research Org.:
RAPID Manufacturing Institute, New York, NY (United States); Savannah River Site (SRS), Aiken, SC (United States). Savannah River National Lab. (SRNL)
Sponsoring Org.:
USDOE Office of Energy Efficiency and Renewable Energy (EERE)
OSTI Identifier:
1642083
Alternate Identifier(s):
OSTI ID: 1513688
Report Number(s):
SRNL-STI-2019-00182
Journal ID: ISSN 2168-0485
Grant/Contract Number:  
EE0007888; AC09-08SR22470
Resource Type:
Accepted Manuscript
Journal Name:
ACS Sustainable Chemistry & Engineering
Additional Journal Information:
Journal Volume: 7; Journal Issue: 9; Journal ID: ISSN 2168-0485
Publisher:
American Chemical Society (ACS)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; Biomass pyrolysis; thermophysical property parameters; property estimation; pyrolysis reaction enthalpy; pyrolysis process flowsheet simulation

Citation Formats

Gorensek, Maximilian B., Shukre, Rajasi, and Chen, Chau-Chyun. Development of a Thermophysical Properties Model for Flowsheet Simulation of Biomass Pyrolysis Processes. United States: N. p., 2019. Web. doi:10.1021/acssuschemeng.9b01278.
Copy to clipboard
Gorensek, Maximilian B., Shukre, Rajasi, & Chen, Chau-Chyun. Development of a Thermophysical Properties Model for Flowsheet Simulation of Biomass Pyrolysis Processes. United States. https://doi.org/10.1021/acssuschemeng.9b01278
Copy to clipboard
Gorensek, Maximilian B., Shukre, Rajasi, and Chen, Chau-Chyun. Fri . "Development of a Thermophysical Properties Model for Flowsheet Simulation of Biomass Pyrolysis Processes". United States. https://doi.org/10.1021/acssuschemeng.9b01278. https://www.osti.gov/servlets/purl/1642083.
Copy to clipboard
@article{osti_1642083,
title = {Development of a Thermophysical Properties Model for Flowsheet Simulation of Biomass Pyrolysis Processes},
author = {Gorensek, Maximilian B. and Shukre, Rajasi and Chen, Chau-Chyun},
abstractNote = {A properties model was developed for use in commercial process simulators to model pyrolysis of lignocellulosic biomass. The component list was chosen to enable process simulations based on a recently published lumped pyrolysis kinetics model. Since many of the compounds involved in pyrolysis are not found in simulator databanks, estimation based on available literature data was used to establish missing parameters. Standard solid enthalpy of formation, solid heat capacity, and solid density estimates calculated from the limited experimental data available were prepared for six biomass constituents and nine intermediate and end-products of their pyrolysis. Ideal gas enthalpy of formation and heat capacity, critical property, and vapor pressure estimates were prepared for another four pyrolysis end-products and one biomass component. The estimates were all validated against the closest available experimental data in the literature. The addition of these new components and properties allows thermodynamically rigorous simulation of lumped biomass pyrolysis reactions with accurate energy balances. Furthermore enthalpies of reaction calculated from the properties model were compared with reported reaction enthalpies for the same lumped biomass pyrolysis reactions and found to be in general agreement.},
doi = {10.1021/acssuschemeng.9b01278},
journal = {ACS Sustainable Chemistry & Engineering},
number = 9,
volume = 7,
place = {United States},
year = {Fri Apr 05 00:00:00 EDT 2019},
month = {Fri Apr 05 00:00:00 EDT 2019}
}
Copy to clipboard
Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
https://doi.org/10.1021/acssuschemeng.9b01278
Copyright Statement
Other availability
Search WorldCat Search WorldCat to find libraries that may hold this journal
Citation Metrics:
Cited by: 12 works
Citation information provided by
Web of Science

Figures / Tables:

Table 1 Table 1: Chemical species used in biomass pyrolysis process model.
All figures and tables (10 total)
Save / Share:
Export Metadata
Save to My Library
You must Sign In or Create an Account in order to save documents to your library.

Works referenced in this record:

Mathematical Modeling of Fast Biomass Pyrolysis and Bio-Oil Formation. Note I: Kinetic Mechanism of Biomass Pyrolysis
journal, March 2017

  • Ranzi, Eliseo; Debiagi, Paulo Eduardo Amaral; Frassoldati, Alessio
  • ACS Sustainable Chemistry & Engineering, Vol. 5, Issue 4
  • DOI: 10.1021/acssuschemeng.6b03096

One-Dimensional Biomass Fast Pyrolysis Model with Reaction Kinetics Integrated in an Aspen Plus Biorefinery Process Model
journal, January 2017

A kinetic reaction model for biomass pyrolysis processes in Aspen Plus
journal, February 2017

Thermodynamic Properties of Plant Biomass Components. Heat Capacity, Combustion Energy, and Gasification Equilibria of Lignin
journal, May 2012

  • Voitkevich, Olga V.; Kabo, Gennady J.; Blokhin, Andrey V.
  • Journal of Chemical & Engineering Data, Vol. 57, Issue 7
  • DOI: 10.1021/je2012814

Standard molar enthalpy of formation of vanillin
journal, September 2017

  • Maksimuk, Yuri; Ponomarev, Dmitry; Sushkova, Alesia
  • Journal of Thermal Analysis and Calorimetry, Vol. 131, Issue 2
  • DOI: 10.1007/s10973-017-6651-3

Standard molar enthalpies of formation for crystalline vanillic acid, methyl vanillate and acetovanillone by bomb calorimetry method
journal, April 2018

  • Maksimuk, Yuri; Antonava, Zoya; Ponomarev, Dmitry
  • Journal of Thermal Analysis and Calorimetry, Vol. 134, Issue 3
  • DOI: 10.1007/s10973-018-7247-2

Thermodynamic properties of organic oxygen compounds 21. Enthalpies of combustion of benzoic acid, pentan-1-ol, octan-1-ol, and hexadecan-1-ol
journal, May 1969

Vapor Pressures and Enthalpies of Combustion of the Dihydroxybenzoic Acid Isomers
journal, November 2009

  • Monte, Manuel J. S.; Gonçalves, Mariana V.; Ribeiro da Silva, Maria D. M. C.
  • Journal of Chemical & Engineering Data, Vol. 55, Issue 6
  • DOI: 10.1021/je900777q

Thermochemistry of phenylacetic and monochlorophenylacetic acids
journal, February 2008

  • Ribeiro da Silva, Manuel A. V.; Ferreira, Ana I. M. C. Lobo; Lima, Luı´s M. Spencer S.
  • The Journal of Chemical Thermodynamics, Vol. 40, Issue 2
  • DOI: 10.1016/j.jct.2007.07.010

Heats of Combustion and Formation of Seven Organic Compounds Containing Oxygen
journal, August 1962

  • Parks, George S.; Mosher, Helene P.
  • The Journal of Chemical Physics, Vol. 37, Issue 4
  • DOI: 10.1063/1.1733193

Enthalpy of combustion of acetylsalicylic acid
journal, June 2000

HEATS OF COMBUSTION AND FORMATION OF NAPHTHALENE, THE TWO METHYLNAPHTHALENES, cis AND trans- DECAHYDRONAPHTHALENE, AND RELATED COMPOUNDS 1
journal, November 1960

  • Speros, Dimitrios M.; Rossini, Frederick D.
  • The Journal of Physical Chemistry, Vol. 64, Issue 11
  • DOI: 10.1021/j100840a029

High-precision micro-combustion calorimetry of anthracene
journal, April 2001

Pyrene: vapor pressure, enthalpy of combustion, and chemical thermodynamic properties
journal, October 1980

Erratum: The NBS tables of chemical thermodynamic properties. Selected values for inorganic and C1 and C2 organic substances in SI units [J. Phys. Chem. Ref. Data 11, Suppl. 2 (1982)]
journal, October 1989

  • Wagman, Donald D.; Evans, William H.; Parker, Vivian B.
  • Journal of Physical and Chemical Reference Data, Vol. 18, Issue 4
  • DOI: 10.1063/1.555845

A unified correlation for estimating HHV of solid, liquid and gaseous fuels
journal, May 2002

Thermodynamic Properties of Plant Biomass Components. Heat Capacity, Combustion Energy, and Gasification Equilibria of Cellulose
journal, September 2011

  • Blokhin, Andrey V.; Voitkevich, Olga V.; Kabo, Gennady J.
  • Journal of Chemical & Engineering Data, Vol. 56, Issue 9
  • DOI: 10.1021/je200270t

СРАВНЕНИЕ МЕТОДОВ РАСЧЕТА ТЕПЛОТЫ СГОРАНИЯ БИОПОЛИМЕРОВ
journal, December 2016

Group-contribution based estimation of pure component properties
journal, July 2001

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

  • Benson, Sidney W.; Buss, Jerry H.
  • The Journal of Chemical Physics, Vol. 29, Issue 3
  • DOI: 10.1063/1.1744539

Additivity rules for the estimation of thermochemical properties
journal, June 1969

  • Benson, Sidney W.; Cruickshank, F. R.; Golden, D. M.
  • Chemical Reviews, Vol. 69, Issue 3
  • DOI: 10.1021/cr60259a002

Self-consistent equations for calculating the ideal gas heat capacity, enthalpy, and entropy
journal, January 1981

96. Acid-catalysed hydration of acraldehyde. Kinetics of the reaction and isolation of β-hydroxypropaldehyde
journal, January 1950

Vapour pressures, enthalpies and entropies of sublimation of trans -cinnamic acid and of nine methoxy and dimethoxycinnamic acids
journal, November 1999

  • Monte, Manuel J. S.; Hillesheim, Dorothea M.
  • The Journal of Chemical Thermodynamics, Vol. 31, Issue 11
  • DOI: 10.1006/jcht.1999.0540

Vapor Pressure of Pure Substances. Organic and Inorganic Compounds
journal, April 1947

  • Stull, Daniel R.
  • Industrial & Engineering Chemistry, Vol. 39, Issue 4
  • DOI: 10.1021/ie50448a022

Levoglucosan: A Calorimetric, Thermodynamic, Spectroscopic, and Computational Investigation
journal, April 2013

  • Rocha, Inês M.; Galvão, Tiago L. P.; Sapei, Erlin
  • Journal of Chemical & Engineering Data, Vol. 58, Issue 6
  • DOI: 10.1021/je400207t

Thermodynamic properties of starch and glucose
journal, April 2013

  • Kabo, Gennady J.; Voitkevich, Olga V.; Blokhin, Andrey V.
  • The Journal of Chemical Thermodynamics, Vol. 59
  • DOI: 10.1016/j.jct.2012.11.031

Vapor Pressures and Enthalpies of Sublimation of d -Glucose, d -Xylose, Cellobiose, and Levoglucosan
journal, January 1999

  • Oja, V.; Suuberg, E. M.
  • Journal of Chemical & Engineering Data, Vol. 44, Issue 1
  • DOI: 10.1021/je980119b

Heat-capacity measurements and thermodynamic functions of crystalline α-D-glucose at temperatures from 10 K to 340 K
journal, May 1991

Phase Transition Enthalpy Measurements of Organic and Organometallic Compounds. Sublimation, Vaporization and Fusion Enthalpies From 1880 to 2010
journal, December 2010

  • Acree, William; Chickos, James S.
  • Journal of Physical and Chemical Reference Data, Vol. 39, Issue 4
  • DOI: 10.1063/1.3309507

Thermochemistry of α-D-xylose(cr)
journal, March 2013

  • Ribeiro da Silva, Manuel A. V.; Ribeiro da Silva, Maria D. M. C.; Lobo Ferreira, Ana I. M. C.
  • The Journal of Chemical Thermodynamics, Vol. 58
  • DOI: 10.1016/j.jct.2012.09.028

Experimental and theoretical study of thermodynamic properties of levoglucosan
journal, June 2015

  • Kabo, Gennady J.; Paulechka, Yauheni U.; Voitkevich, Olga V.
  • The Journal of Chemical Thermodynamics, Vol. 85
  • DOI: 10.1016/j.jct.2015.01.005

Melting and glass transitions of low molecular weight carbohydrates
journal, January 1993

Kinetic modeling of the thermal degradation and combustion of biomass
journal, May 2014

    Sort by:
    [ × clear filter / sort ]

    Works referencing / citing this record:

    A rigorous process modeling methodology for biomass fast pyrolysis with an entrained‐flow reactor
    journal, August 2019

    • Caudle, Benjamin H.; Gorensek, Maximilian B.; Chen, Chau‐Chyun
    • Journal of Advanced Manufacturing and Processing, Vol. 2, Issue 1
    • DOI: 10.1002/amp2.10031
      Sort by:
      [ × clear filter / sort ]

      Figures / Tables found in this record:

      Table 1 (p. 4)table
      Table 1 (Continued) (p. 5)table
      Table 1 (Continued) (p. 6)table
      Table 2 (p. 11)table
      Table 2 (Continued) (p. 12)table
      Table 3 (p. 16)table
      Table 3 (Continued) (p. 17)table
      Table 4 (p. 29)table
      Table 4 (Continued) (p. 30)table
      Table 4 (Continued) (p. 31)table
        [ × clear filter / sort ]
        Figures/Tables have been extracted from DOE-funded journal article accepted manuscripts.

        Similar Records in DOE PAGES and OSTI.GOV collections: