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

Masunov, Artem E.; Atlanov, Arseniy Alekseyevich; Vasu, Subith S.

doi:10.1021/acs.energyfuels.6b01927

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

Journal Article · Tue Oct 04 00:00:00 EDT 2016 · Energy and Fuels

DOI:https://doi.org/10.1021/acs.energyfuels.6b01927· OSTI ID:1329519

Masunov, Artem E. ^[1]; Atlanov, Arseniy Alekseyevich ^[2]; Vasu, Subith S. ^[3]

Univ. of Central Florida, Orlando, FL (United States); National Research Nuclear Univ. MEPhI, Moscow (Russia)
Univ. of Central Florida, Orlando, FL (United States); Florida State Univ., Tallahassee, FL (United States)
Univ. of Central Florida, Orlando, FL (United States)

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.

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Research Organization:: Univ. of Central Florida, Orlando, FL (United States)

Sponsoring Organization:: USDOE Office of Fossil Energy (FE)

Grant/Contract Number:: FE0025260

OSTI ID:: 1329519

Journal Information:: Energy and Fuels, Journal Name: Energy and Fuels; ISSN 0887-0624

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 17 works

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