Bicarbonate/carbonic acid equilibria in aqueous solutions: Conformational Dynamics, Ion-Pair Speciation, and Free Energy Landscapes from Ab Initio Molecular Dynamics and Metadynamics

Prabhat Prakash, Karnamohit Ranka, Frances A. Houle +1

Carbonic acid (H2CO3) is connected with the dissolved CO2 and bicarbonate (HCO3-) equilibria in aqueous solutions. Its two elementary reactions in water, acid dissociation and dehy…