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CO2 solubility in small carboxylic acids

Monte Carlo simulations and PC-SAFT modeling

Journal Article (2018)
Author(s)

Mahinder Ramdin (TU Delft - Mechanical Engineering)

Seyed Hossein Jamali (TU Delft - Mechanical Engineering)

Leo J.P. van den Broeke (TU Delft - Mechanical Engineering)

Wim Buijs (TU Delft - Mechanical Engineering)

Thijs J.H. Vlugt (TU Delft - Mechanical Engineering)

Research Group
Engineering Thermodynamics
DOI related publication
https://doi.org/10.1016/j.fluid.2017.11.001 Final published version
More Info
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Publication Year
2018
Language
English
Research Group
Engineering Thermodynamics
Journal title
Fluid Phase Equilibria
Volume number
458
Pages (from-to)
1-8
Downloads counter
279

Abstract

Carbon dioxide (CO2) can electrochemically be converted to a range of products including formic acid (HCOOH) and acetic acid (CH3COOH). The yield of the products in an electrolysis cell depends on the solubility of CO2 in the (aqueous) mixture. In absence of experimental data, Monte Carlo simulations in the Gibbs ensemble are used to compute the VLE of the binary systems, CO2-H2O, CO2-HCOOH and CO2-CH3COOH, and the ternary systems, CO2-HCOOH-H2O and CO2-CH3COOH-H2O. In addition, the PC-SAFT equation of state (EoS) is used to model the VLE of these strongly associating mixtures. Both methods correctly predicts the liquid-phase compositions, but the gas-phase compositions are less accurately described. The challenges to model these systems are related to the simultaneous formation of dimers, rings, and chains, which requires accurate force fields and advanced biasing schemes in MC simulations, and association theories that can account for this effect.