CO2 solubility in small carboxylic acids

Monte Carlo simulations and PC-SAFT modeling

Journal article (2018)

Authors

M. Ramdin Engineering Thermodynamics - Mechanical, Maritime and Materials Engineering
S.H. Jamali Engineering Thermodynamics - Mechanical, Maritime and Materials Engineering
L.J.P. van den Broeke Engineering Thermodynamics - Mechanical, Maritime and Materials Engineering
W. Buijs Engineering Thermodynamics - Mechanical, Maritime and Materials Engineering
T.J.H. Vlugt Engineering Thermodynamics - Mechanical, Maritime and Materials Engineering
Research Group
Engineering Thermodynamics (Mechanical, Maritime and Materials Engineering) (TU Delft)
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Published Date

2018

Language

English

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Faculty

Mechanical, Maritime and Materials Engineering

Department

Process and Energy

Research Group

Engineering Thermodynamics

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.

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