English (United Kingdom)

https://curated-unify.zendy.io/wp-json/zendy-region/v1/featured_content/oa?rat=en

https://curated-unify.zendy.io/wp-json/zendy-region/v1/highlighted_journal/

Global: Zendy Plus annual

Presents the access of premium content as premium feature

Premium Content

Presents the keyphrase highlighting as premium feature

Keyphrase Highlighting

Presents the summarisation as premium feature

Summarisation

Insights

Presents the pdf analysis as premium feature

PDF Analysis

Presents the zaia usage as premium feature

ZAIA

Global: Zendy Plus monthly

Global: Zendy Tools annual

Global: Zendy Tools monthly

Global: Zendy Free Plan

We investigate the effect of pressure, temperature and acidity on thecomposition of water-rich carbon-bearing fluids at thermodynamic conditionsthat correspond to the Earth's deep Crust and Upper Mantle. Ourfirst-principles molecular dynamics simulations provide mechanistic insightinto the hydration shell of carbon dioxide, bicarbonate and carbonate ions, andon the pathways of the acid/base reactions that convert these carbon speciesinto one another in aqueous solutions. At temperature of 1000 K and higher oursimulations can sample the chemical equilibrium of these acid/base reactions,thus allowing us to estimate the chemical composition of diluted carbon dioxideand (bi)carbonate ions as a function of acidity and thermodynamic conditions.We find that, especially at the highest temperature, the acidity of thesolution is essential to determine the stability domain of carbon dioxide,bicarbonate and carbonate ions.

Carbon Dioxide, Bicarbonate and Carbonate Ions in Aqueous Solutions at Deep Earth Conditions