Solubility of CO₂ in Aqueous Formic Acid Solutions and the Effect of NaCl Addition: A Molecular Simulation Study.

ABSTRACT: There is a growing interest in the development of routes to produce formic acid from CO₂, such as the electrochemical reduction of CO₂ to formic acid. The solubility of CO₂ in the electrolyte influences the production rate of formic acid. Here, the dependence of the CO₂ solubility in aqueous HCOOH solutions with electrolytes on the composition and the NaCl concentration was studied by Continuous Fractional Component Monte Carlo simulations at 298.15 K and 1 bar. The chemical potentials of CO₂, H₂O, and HCOOH were obtained directly from single simulations, enabling the calculation of Henry coefficients and subsequently considering salting in or salting out effects. As the force fields for HCOOH and H₂O may not be c

SUBMITTER: Wasik DO 

PROVIDER: S-EPMC9677493 | biostudies-literature | 2022 Nov

REPOSITORIES: biostudies-literature