A W1 computational study on the kinetics of initial pyrolysis of a biodiesel model: Methyl propanoate

Mohamed A. Abdel-Rahman; Ahmed M. El-Nahas; John M. Simmie; Safwat Abdel-Azeim; Safinaz H. El-Demerdash; Asmaa B. El-Meligy; Mohamed A.M. Mahmoud

doi:10.1039/d1nj03636j

A W1 computational study on the kinetics of initial pyrolysis of a biodiesel model: Methyl propanoate

Mohamed A. Abdel-Rahman^*, Ahmed M. El-Nahas, John M. Simmie, Safwat Abdel-Azeim, Safinaz H. El-Demerdash, Asmaa B. El-Meligy, Mohamed A.M. Mahmoud

^*Corresponding author for this work

Center for Integrative Petroleum Research

Research output: Contribution to journal › Article › peer-review

8 Scopus citations

Abstract

This work reports on the thermochemistry and kinetics of methyl propanoate (MePr) initial pyrolysis using the high ab initio multi-level composite W1 method over the temperature range 400-2000 K. Pyrolysis of MePr was simulated using ten complex bond fission reactions (R1-R10) and seven simple bond fission pathways (R11-R17). Rate coefficients of MePr decomposition have been estimated using transition state theory (TST) combined with tunneling through a one-dimensional Eckart barrier (Eck). Statistical Rice-Ramsperger-Kassel-Marcus (RRKM) tight theory has been also used in a pressure range of 0.001-100 atm. Our estimated rate coefficients are in strong agreement with previous literature and strongly pressure-dependent especially at high temperatures. In addition, thermodynamic parameters for MePr and some species involved in its decomposition reactions have been computed and compared with previous literature.

Original language	English
Pages (from-to)	19531-19541
Number of pages	11
Journal	New Journal of Chemistry
Volume	45
Issue number	41
DOIs	https://doi.org/10.1039/d1nj03636j
State	Published - 7 Nov 2021

Bibliographical note

Publisher Copyright:
© 2021 The Royal Society of Chemistry and the Centre National de la Recherche Scientifique.

ASJC Scopus subject areas

Catalysis
General Chemistry
Materials Chemistry

UN SDGs

This output contributes to the following UN Sustainable Development Goals (SDGs)

Access to Document

10.1039/d1nj03636j

Cite this

@article{769185d13cda42aca52bf8a0862d13a1,

title = "A W1 computational study on the kinetics of initial pyrolysis of a biodiesel model: Methyl propanoate",

abstract = "This work reports on the thermochemistry and kinetics of methyl propanoate (MePr) initial pyrolysis using the high ab initio multi-level composite W1 method over the temperature range 400-2000 K. Pyrolysis of MePr was simulated using ten complex bond fission reactions (R1-R10) and seven simple bond fission pathways (R11-R17). Rate coefficients of MePr decomposition have been estimated using transition state theory (TST) combined with tunneling through a one-dimensional Eckart barrier (Eck). Statistical Rice-Ramsperger-Kassel-Marcus (RRKM) tight theory has been also used in a pressure range of 0.001-100 atm. Our estimated rate coefficients are in strong agreement with previous literature and strongly pressure-dependent especially at high temperatures. In addition, thermodynamic parameters for MePr and some species involved in its decomposition reactions have been computed and compared with previous literature.",

author = "Abdel-Rahman, \{Mohamed A.\} and El-Nahas, \{Ahmed M.\} and Simmie, \{John M.\} and Safwat Abdel-Azeim and El-Demerdash, \{Safinaz H.\} and El-Meligy, \{Asmaa B.\} and Mahmoud, \{Mohamed A.M.\}",

note = "Publisher Copyright: {\textcopyright} 2021 The Royal Society of Chemistry and the Centre National de la Recherche Scientifique.",

year = "2021",

month = nov,

day = "7",

doi = "10.1039/d1nj03636j",

language = "English",

volume = "45",

pages = "19531--19541",

journal = "New Journal of Chemistry",

issn = "1144-0546",

number = "41",

}

TY - JOUR

T1 - A W1 computational study on the kinetics of initial pyrolysis of a biodiesel model

T2 - Methyl propanoate

AU - Abdel-Rahman, Mohamed A.

AU - El-Nahas, Ahmed M.

AU - Simmie, John M.

AU - Abdel-Azeim, Safwat

AU - El-Demerdash, Safinaz H.

AU - El-Meligy, Asmaa B.

AU - Mahmoud, Mohamed A.M.

PY - 2021/11/7

Y1 - 2021/11/7

N2 - This work reports on the thermochemistry and kinetics of methyl propanoate (MePr) initial pyrolysis using the high ab initio multi-level composite W1 method over the temperature range 400-2000 K. Pyrolysis of MePr was simulated using ten complex bond fission reactions (R1-R10) and seven simple bond fission pathways (R11-R17). Rate coefficients of MePr decomposition have been estimated using transition state theory (TST) combined with tunneling through a one-dimensional Eckart barrier (Eck). Statistical Rice-Ramsperger-Kassel-Marcus (RRKM) tight theory has been also used in a pressure range of 0.001-100 atm. Our estimated rate coefficients are in strong agreement with previous literature and strongly pressure-dependent especially at high temperatures. In addition, thermodynamic parameters for MePr and some species involved in its decomposition reactions have been computed and compared with previous literature.

AB - This work reports on the thermochemistry and kinetics of methyl propanoate (MePr) initial pyrolysis using the high ab initio multi-level composite W1 method over the temperature range 400-2000 K. Pyrolysis of MePr was simulated using ten complex bond fission reactions (R1-R10) and seven simple bond fission pathways (R11-R17). Rate coefficients of MePr decomposition have been estimated using transition state theory (TST) combined with tunneling through a one-dimensional Eckart barrier (Eck). Statistical Rice-Ramsperger-Kassel-Marcus (RRKM) tight theory has been also used in a pressure range of 0.001-100 atm. Our estimated rate coefficients are in strong agreement with previous literature and strongly pressure-dependent especially at high temperatures. In addition, thermodynamic parameters for MePr and some species involved in its decomposition reactions have been computed and compared with previous literature.

UR - https://www.scopus.com/pages/publications/85118440001

U2 - 10.1039/d1nj03636j

DO - 10.1039/d1nj03636j

M3 - Article

AN - SCOPUS:85118440001

SN - 1144-0546

VL - 45

SP - 19531

EP - 19541

JO - New Journal of Chemistry

JF - New Journal of Chemistry

IS - 41

ER -

A W1 computational study on the kinetics of initial pyrolysis of a biodiesel model: Methyl propanoate

Abstract

Bibliographical note

ASJC Scopus subject areas

UN SDGs

Access to Document

Fingerprint

Cite this