How Collective Phenomena Impact CO2Reactivity and Speciation in Different Media

Daniela Polino, Daniela Polino, Emanuele Grifoni, Emanuele Grifoni, Roger Rousseau, Michele Parrinello, Michele Parrinello, Michele Parrinello, Vassiliki Alexandra Glezakou

Research output: Contribution to journalArticle

Abstract

CO2 has attracted considerable attention in recent years due to its role in the greenhouse effect and environmental management. While its reaction with water has been studied extensively, the same cannot be said for reactivity in the supercritical CO2 phase, where the conjugate acid/base equilibria proceed through different mechanisms and activation barriers. In spite of the apparent simplicity of the CO2 + H2O reaction, the collective effect of different environments has a drastic influence on the free energy profile. Enhanced sampling techniques and well-tailored collective variables provide a detailed picture of the enthalpic and entropic drivers underscoring the differences in the formation mechanism of carbonic acid in the gas, aqueous, and supercritical CO2 phases.

Original languageEnglish
Pages (from-to)3963-3975
Number of pages13
JournalJournal of Physical Chemistry A
Volume124
Issue number20
DOIs
Publication statusPublished - May 21 2020

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

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  • Cite this

    Polino, D., Polino, D., Grifoni, E., Grifoni, E., Rousseau, R., Parrinello, M., Parrinello, M., Parrinello, M., & Glezakou, V. A. (2020). How Collective Phenomena Impact CO2Reactivity and Speciation in Different Media. Journal of Physical Chemistry A, 124(20), 3963-3975. https://doi.org/10.1021/acs.jpca.9b11744