Thermodynamic modeling of hydrogen–water systems with gas impurity at various conditions using cubic and PC-SAFT equations of state

Hydrogen (H2) has emerged as a viable solution for energy storage of renewable sources, supplying off-seasonal demand. contamination due to undesired mixing with other fluids during operations is significant problem. Water regular occurrence; therefore, an accurate prediction H2-water thermodynamics crucial the design efficient and water removal processes. In thermodynamic modeling, Peng–Robinson (PR) Soave Redlich–Kwong (SRK) equations state (EoSs) are widely applied. However, both EoSs fail predict vapor-liquid equilibrium (VLE) accurately H2-blend mixtures or without fine-tuning binary interaction parameters polarity components. This work investigates accuracy two advanced EoSs: Schwartzentruber Renon modified cubic EoS (SR-RK) perturbed-chain statistical associating fluid theory (SAFT) in predicting VLE solubility properties H2 water. The SR-RK involves introduction polar volume translation term. proposed workflow based on optimizing coefficients using regression against experimental data that cover wide range pressure (0.34 101.23 MPa), temperature (273.2 588.7 K), mole fraction (0.0004 0.9670) values. A flash liberation model developed calculate vaporization at different conditions. captures influence H2-gas (CO2) impurity VLE. results agreed well data, demonstrating model’s capability hydrogen-water broad pressures temperatures. Optimized provided. sensitivity analysis indicates increase decrease vaporization. Moreover, demonstrates modeling gas (i.e., H2–CO2 mixture) vaporization, indicating over mixtures. Increasing CO2 ratio from 20% 80% exhibited almost opposite behavior compared pure hydrogen feed solubility. Finally, emphasizes critical selection proper calculating gaseous fuel cells.