期刊
FLUID PHASE EQUILIBRIA
卷 458, 期 -, 页码 1-8出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.fluid.2017.11.001
关键词
Molecular simulation; PC-SAFT; CO2 solubility
资金
- NWO Ecacte Wetenschappen (Physical Sciences)
- Nederlandse Organisatie voor Wetenschappelijk Onderzoek (Netherlands Organisation for Scientific Research, NWO)
- NWO-CW (Chemical Sciences)
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. (C) 2017 Elsevier B.V. All rights reserved.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据