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Title: Molecular dynamics study of combustion reactions in supercritical environment. Part 1: Carbon dioxide and water force field parameters refitting and critical isotherms of binary mixtures

Abstract

Oxy-fuel combustion process is expected to drastically increase the energy efficiency and enable easy carbon sequestration. In this technology the combustion products (carbon dioxide and water) are used to control the temperature and nitrogen is excluded from the combustion chamber, so that nitrogen oxide pollutants do not form. Therefore, in oxycombustion the carbon dioxide and water are present in large concentrations in their transcritical state, and may play an important role in kinetics. The computational chemistry methods may assist in understanding these effects, and Molecular Dynamics with ReaxFF force field seem to be a suitable tool for such a study. Here we investigate applicability of the ReaxFF to describe the critical phenomena in carbon dioxide and water and find that several nonbonding parameters need adjustment. We report the new parameter set, capable to reproduce the critical temperatures and pressures. Furthermore, the critical isotherms of CO2/H2O binary mixtures are computationally studied here for the first time and their critical parameters are reported.

Authors:
 [1];  [2];  [3]
  1. Univ. of Central Florida, Orlando, FL (United States); National Research Nuclear Univ. MEPhI, Moscow (Russia)
  2. Univ. of Central Florida, Orlando, FL (United States); Florida State Univ., Tallahassee, FL (United States)
  3. Univ. of Central Florida, Orlando, FL (United States)
Publication Date:
Research Org.:
Univ. of Central Florida, Orlando, FL (United States)
Sponsoring Org.:
USDOE Office of Fossil Energy (FE)
OSTI Identifier:
1329519
Grant/Contract Number:  
FE0025260
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
Energy and Fuels
Additional Journal Information:
Journal Name: Energy and Fuels; Journal ID: ISSN 0887-0624
Publisher:
American Chemical Society (ACS)
Country of Publication:
United States
Language:
English
Subject:
20 FOSSIL-FUELED POWER PLANTS; molecular dynamics; reactive force fields; critical density

Citation Formats

Masunov, Artem E., Atlanov, Arseniy Alekseyevich, and Vasu, Subith S. Molecular dynamics study of combustion reactions in supercritical environment. Part 1: Carbon dioxide and water force field parameters refitting and critical isotherms of binary mixtures. United States: N. p., 2016. Web. doi:10.1021/acs.energyfuels.6b01927.
Masunov, Artem E., Atlanov, Arseniy Alekseyevich, & Vasu, Subith S. Molecular dynamics study of combustion reactions in supercritical environment. Part 1: Carbon dioxide and water force field parameters refitting and critical isotherms of binary mixtures. United States. https://doi.org/10.1021/acs.energyfuels.6b01927
Masunov, Artem E., Atlanov, Arseniy Alekseyevich, and Vasu, Subith S. 2016. "Molecular dynamics study of combustion reactions in supercritical environment. Part 1: Carbon dioxide and water force field parameters refitting and critical isotherms of binary mixtures". United States. https://doi.org/10.1021/acs.energyfuels.6b01927. https://www.osti.gov/servlets/purl/1329519.
@article{osti_1329519,
title = {Molecular dynamics study of combustion reactions in supercritical environment. Part 1: Carbon dioxide and water force field parameters refitting and critical isotherms of binary mixtures},
author = {Masunov, Artem E. and Atlanov, Arseniy Alekseyevich and Vasu, Subith S.},
abstractNote = {Oxy-fuel combustion process is expected to drastically increase the energy efficiency and enable easy carbon sequestration. In this technology the combustion products (carbon dioxide and water) are used to control the temperature and nitrogen is excluded from the combustion chamber, so that nitrogen oxide pollutants do not form. Therefore, in oxycombustion the carbon dioxide and water are present in large concentrations in their transcritical state, and may play an important role in kinetics. The computational chemistry methods may assist in understanding these effects, and Molecular Dynamics with ReaxFF force field seem to be a suitable tool for such a study. Here we investigate applicability of the ReaxFF to describe the critical phenomena in carbon dioxide and water and find that several nonbonding parameters need adjustment. We report the new parameter set, capable to reproduce the critical temperatures and pressures. Furthermore, the critical isotherms of CO2/H2O binary mixtures are computationally studied here for the first time and their critical parameters are reported.},
doi = {10.1021/acs.energyfuels.6b01927},
url = {https://www.osti.gov/biblio/1329519}, journal = {Energy and Fuels},
issn = {0887-0624},
number = ,
volume = ,
place = {United States},
year = {Tue Oct 04 00:00:00 EDT 2016},
month = {Tue Oct 04 00:00:00 EDT 2016}
}

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Cited by: 16 works
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Works referenced in this record:

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Works referencing / citing this record:

Molecular dynamics of combustion reactions in supercritical carbon dioxide. Part 4: boxed MD study of formyl radical dissociation and recombination
journal, January 2019