Kinetic Monte Carlo simulations of the Fischer-Tropsch reaction

Mohammed Minhaj Ghouri, Ionel Mugurel Ciobócǎ, A. P.J. Jansen, Rutger van Santen

Research output: Chapter in Book/Report/Conference proceedingConference contributionAcademicpeer-review

Abstract

Kinetic Monte Carlo simulations were used to analyze the effect of barriers and the thermodynamics of the intermediates in the methanation reaction. Models on methanation representataive of different surfaces of transition metals as Ru or Co were presented. Trends in the methanation yield rate and the surface compositions as a function of temperatures and CO activation energies were put forward. Two different models that incorporate the C-C coupling in the formation of ethylene and ethane were also presented. The reaction rates were very sensitive to the activation energies of CO and rate of oxygen removal. This is an abstract of a paper presented at the 2011 AIChE Spring Meeting & 7th Global Congress on Process Safety (Chicago, IL 3/13-17/2011).

Original languageEnglish
Title of host publication11AIChE - 2011 AIChE Spring Meeting and 7th Global Congress on Process Safety, Conference Proceedings
PublisherAmerican Institute of Chemical Engineers (AIChE)
ISBN (Print)9780816910670
Publication statusPublished - 1 Jan 2011
Event2011 AIChE Spring Meeting and 7th Global Congress on Process Safety, 11AIChE - Chicago, IL, United States
Duration: 13 Mar 201117 Mar 2011

Conference

Conference2011 AIChE Spring Meeting and 7th Global Congress on Process Safety, 11AIChE
CountryUnited States
CityChicago, IL
Period13/03/1117/03/11

Fingerprint

Methanation
Carbon Monoxide
Kinetics
Activation energy
Ethane
Interleukin-3
Surface structure
Reaction rates
Transition metals
Ethylene
Thermodynamics
Oxygen
Monte Carlo simulation
Temperature

Cite this

Ghouri, M. M., Ciobócǎ, I. M., Jansen, A. P. J., & van Santen, R. (2011). Kinetic Monte Carlo simulations of the Fischer-Tropsch reaction. In 11AIChE - 2011 AIChE Spring Meeting and 7th Global Congress on Process Safety, Conference Proceedings American Institute of Chemical Engineers (AIChE).
Ghouri, Mohammed Minhaj ; Ciobócǎ, Ionel Mugurel ; Jansen, A. P.J. ; van Santen, Rutger. / Kinetic Monte Carlo simulations of the Fischer-Tropsch reaction. 11AIChE - 2011 AIChE Spring Meeting and 7th Global Congress on Process Safety, Conference Proceedings. American Institute of Chemical Engineers (AIChE), 2011.
@inproceedings{40fc1fb1b0c64aa79c3c5235e01288fc,
title = "Kinetic Monte Carlo simulations of the Fischer-Tropsch reaction",
abstract = "Kinetic Monte Carlo simulations were used to analyze the effect of barriers and the thermodynamics of the intermediates in the methanation reaction. Models on methanation representataive of different surfaces of transition metals as Ru or Co were presented. Trends in the methanation yield rate and the surface compositions as a function of temperatures and CO activation energies were put forward. Two different models that incorporate the C-C coupling in the formation of ethylene and ethane were also presented. The reaction rates were very sensitive to the activation energies of CO and rate of oxygen removal. This is an abstract of a paper presented at the 2011 AIChE Spring Meeting & 7th Global Congress on Process Safety (Chicago, IL 3/13-17/2011).",
author = "Ghouri, {Mohammed Minhaj} and Ciob{\'o}cǎ, {Ionel Mugurel} and Jansen, {A. P.J.} and {van Santen}, Rutger",
year = "2011",
month = "1",
day = "1",
language = "English",
isbn = "9780816910670",
booktitle = "11AIChE - 2011 AIChE Spring Meeting and 7th Global Congress on Process Safety, Conference Proceedings",
publisher = "American Institute of Chemical Engineers (AIChE)",
address = "United States",

}

Ghouri, MM, Ciobócǎ, IM, Jansen, APJ & van Santen, R 2011, Kinetic Monte Carlo simulations of the Fischer-Tropsch reaction. in 11AIChE - 2011 AIChE Spring Meeting and 7th Global Congress on Process Safety, Conference Proceedings. American Institute of Chemical Engineers (AIChE), 2011 AIChE Spring Meeting and 7th Global Congress on Process Safety, 11AIChE, Chicago, IL, United States, 13/03/11.

Kinetic Monte Carlo simulations of the Fischer-Tropsch reaction. / Ghouri, Mohammed Minhaj; Ciobócǎ, Ionel Mugurel; Jansen, A. P.J.; van Santen, Rutger.

11AIChE - 2011 AIChE Spring Meeting and 7th Global Congress on Process Safety, Conference Proceedings. American Institute of Chemical Engineers (AIChE), 2011.

Research output: Chapter in Book/Report/Conference proceedingConference contributionAcademicpeer-review

TY - GEN

T1 - Kinetic Monte Carlo simulations of the Fischer-Tropsch reaction

AU - Ghouri, Mohammed Minhaj

AU - Ciobócǎ, Ionel Mugurel

AU - Jansen, A. P.J.

AU - van Santen, Rutger

PY - 2011/1/1

Y1 - 2011/1/1

N2 - Kinetic Monte Carlo simulations were used to analyze the effect of barriers and the thermodynamics of the intermediates in the methanation reaction. Models on methanation representataive of different surfaces of transition metals as Ru or Co were presented. Trends in the methanation yield rate and the surface compositions as a function of temperatures and CO activation energies were put forward. Two different models that incorporate the C-C coupling in the formation of ethylene and ethane were also presented. The reaction rates were very sensitive to the activation energies of CO and rate of oxygen removal. This is an abstract of a paper presented at the 2011 AIChE Spring Meeting & 7th Global Congress on Process Safety (Chicago, IL 3/13-17/2011).

AB - Kinetic Monte Carlo simulations were used to analyze the effect of barriers and the thermodynamics of the intermediates in the methanation reaction. Models on methanation representataive of different surfaces of transition metals as Ru or Co were presented. Trends in the methanation yield rate and the surface compositions as a function of temperatures and CO activation energies were put forward. Two different models that incorporate the C-C coupling in the formation of ethylene and ethane were also presented. The reaction rates were very sensitive to the activation energies of CO and rate of oxygen removal. This is an abstract of a paper presented at the 2011 AIChE Spring Meeting & 7th Global Congress on Process Safety (Chicago, IL 3/13-17/2011).

UR - http://www.scopus.com/inward/record.url?scp=84860738334&partnerID=8YFLogxK

M3 - Conference contribution

AN - SCOPUS:84860738334

SN - 9780816910670

BT - 11AIChE - 2011 AIChE Spring Meeting and 7th Global Congress on Process Safety, Conference Proceedings

PB - American Institute of Chemical Engineers (AIChE)

ER -

Ghouri MM, Ciobócǎ IM, Jansen APJ, van Santen R. Kinetic Monte Carlo simulations of the Fischer-Tropsch reaction. In 11AIChE - 2011 AIChE Spring Meeting and 7th Global Congress on Process Safety, Conference Proceedings. American Institute of Chemical Engineers (AIChE). 2011