Effect of the presence of water molecules on syngas combustion: A ReaxFF molecular dynamics study

Chowdhury Ashraf, Sharmin Shabnam, Adri Van Duin

Research output: Contribution to conferencePaper

Abstract

Syngas (Synthesis Gas), a mixture of CO and H2 gas, has a very high availability and great flexibility of usage. As such, syngas is expected to play a significant role in future energy generation. However, the varying amount of mixture components makes it difficult to develop a reliable reaction mechanism for syngas combustion. The main variable to consider for direct syngas combustion include the carbon monoxide/hydrogen ratio, fluctuating level of carbon dioxide and water and presence of other species that can significantly affect the combustion process. In this study, we investigate the effect of the presence of water molecules in syngas combustion. In our reactive molecular dynamics simulations, we consider two different carbon monoxide/hydrogen ratios and examine how water molecules, initially present in the system, affect carbon dioxide production at different temperatures. Our study indicates that a low amount of water molecules significantly increases carbon dioxide production, which is also observed experimentally. However, beyond that limit, water molecules have limited effect on CO oxidation. This latter effect is more prominent at higher temperatures. Overall, our simulations can be used as a computational inexpensive tool to predict optimal water levels for syngas combustion at any given condition.

Original languageEnglish (US)
StatePublished - Jan 1 2018
Event2018 Spring Technical Meeting of the Eastern States Section of the Combustion Institute, ESSCI 2018 - State College, United States
Duration: Mar 4 2018Mar 7 2018

Other

Other2018 Spring Technical Meeting of the Eastern States Section of the Combustion Institute, ESSCI 2018
CountryUnited States
CityState College
Period3/4/183/7/18

Fingerprint

synthesis gas
Molecular dynamics
Carbon Monoxide
molecular dynamics
Molecules
Water
Carbon Dioxide
Carbon dioxide
water
carbon dioxide
molecules
Carbon monoxide
Hydrogen
carbon monoxide
Synthesis gas
Water levels
hydrogen
Gases
availability
Availability

All Science Journal Classification (ASJC) codes

  • Mechanical Engineering
  • Physical and Theoretical Chemistry
  • Chemical Engineering(all)

Cite this

Ashraf, C., Shabnam, S., & Van Duin, A. (2018). Effect of the presence of water molecules on syngas combustion: A ReaxFF molecular dynamics study. Paper presented at 2018 Spring Technical Meeting of the Eastern States Section of the Combustion Institute, ESSCI 2018, State College, United States.
Ashraf, Chowdhury ; Shabnam, Sharmin ; Van Duin, Adri. / Effect of the presence of water molecules on syngas combustion : A ReaxFF molecular dynamics study. Paper presented at 2018 Spring Technical Meeting of the Eastern States Section of the Combustion Institute, ESSCI 2018, State College, United States.
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Ashraf, C, Shabnam, S & Van Duin, A 2018, 'Effect of the presence of water molecules on syngas combustion: A ReaxFF molecular dynamics study' Paper presented at 2018 Spring Technical Meeting of the Eastern States Section of the Combustion Institute, ESSCI 2018, State College, United States, 3/4/18 - 3/7/18, .

Effect of the presence of water molecules on syngas combustion : A ReaxFF molecular dynamics study. / Ashraf, Chowdhury; Shabnam, Sharmin; Van Duin, Adri.

2018. Paper presented at 2018 Spring Technical Meeting of the Eastern States Section of the Combustion Institute, ESSCI 2018, State College, United States.

Research output: Contribution to conferencePaper

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Ashraf C, Shabnam S, Van Duin A. Effect of the presence of water molecules on syngas combustion: A ReaxFF molecular dynamics study. 2018. Paper presented at 2018 Spring Technical Meeting of the Eastern States Section of the Combustion Institute, ESSCI 2018, State College, United States.