CO2 solubility in small carboxylic acids: Monte Carlo simulations and PC-SAFT modeling
作者： Mahinder Ramdin , Seyed Hossein Jamali , Leo J.P. van den Broeke , Wim Buijs , Thijs J.H. Vlugt
DOI: 10.1016/J.FLUID.2017.11.001
关键词: Yield (chemistry) 、 Solubility 、 Ternary operation 、 Monte Carlo method 、 Chemistry 、 Canonical ensemble 、 Formic acid 、 Aqueous solution 、 Equation of state 、 Thermodynamics
摘要: Abstract Carbon dioxide (CO2) can electrochemically be converted to a range of products including formic acid (HCOOH) and acetic (CH3COOH). The yield the in an electrolysis cell depends on solubility CO2 (aqueous) mixture. In absence experimental data, Monte Carlo simulations Gibbs ensemble are used compute VLE binary systems, CO2-H2O, CO2-HCOOH CO2-CH3COOH, ternary CO2-HCOOH-H2O CO2-CH3COOH-H2O. addition, PC-SAFT equation state (EoS) is model these strongly associating mixtures. Both methods correctly predicts liquid-phase compositions, but gas-phase compositions less accurately described. challenges systems related simultaneous formation dimers, rings, chains, which requires accurate force fields advanced biasing schemes MC simulations, association theories that account for this effect.
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