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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

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 CO 2/H 2O binary mixtures are computationally studied here for the first time and their critical parameters are reported.
 [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:
OSTI Identifier:
Grant/Contract Number:
Accepted Manuscript
Journal Name:
Energy and Fuels
Additional Journal Information:
Journal Name: Energy and Fuels; Journal ID: ISSN 0887-0624
American Chemical Society (ACS)
Research Org:
Univ. of Central Florida, Orlando, FL (United States)
Sponsoring Org:
USDOE Office of Fossil Energy (FE)
Country of Publication:
United States
20 FOSSIL-FUELED POWER PLANTS; molecular dynamics; reactive force fields; critical density