Solving Chemical Absorption Equilibria using Free Energy and Quantum Chemistry Calculations: Methodology, Limitations, and New Open-Source Software.

ABSTRACT: We developed an open-source chemical reaction equilibrium solver in Python (CASpy, https://github.com/omoultosEthTuDelft/CASpy) to compute the concentration of species in any reactive liquid-phase absorption system. We derived an expression for a mole fraction-based equilibrium constant as a function of excess chemical potential, standard ideal gas chemical potential, temperature, and volume. As a case study, we computed the CO₂ absorption isotherm and speciation in a 23 wt % N-methyldiethanolamine (MDEA)/water solution at 313.15 K, and compared the results with available data from the literature. The results show that the computed CO₂ isotherms and speciations are in excellent agreement with experimental data, demonstrating the accuracy and the precision of ou

SUBMITTER: Polat HM 

PROVIDER: S-EPMC10173452 | biostudies-literature | 2023 May

REPOSITORIES: biostudies-literature