Evaluation of cubic, PC-SAFT, and GERG2008 equations of state for accurate calculations of thermophysical properties of hydrogen-blend mixtures

Hydrogen (H2) is a clean fuel and key enabler of energy transition into green renewable sources method achieving net-zero emissions by 2050. Underground H2 storage (UHS) prominent offering permanent solution for low-carbon economy to meet the global demand. However, UHS complex procedure where containment security, pore-scale scattering, large-scale capacity can be influenced contamination due mixing with cushion gases reservoir fluids. The literature lacks comprehensive investigations existing thermodynamic models in calculating accurate transport properties H2-blend mixtures essential efficient design various processes. This work benchmarks cubic equations state (EoSs), namely Peng–Robinson (PR) Soave Redlich–Kwong (SRK) their modifications Boston–Mathias (PR-BM) Schwartzentruber–Renon (SR-RK), reliability predicting thermophysical binary ternary mixtures, including CH4, C2H6, C3H8, H2S, H2O, CO2, CO, N2, addition Helmholtz-energy-based EoSs (i.e., PC-SAFT GERG2008). benchmarked are regressed against experimental data vapor–liquid equilibrium (VLE) that covers wide range pressures (0.01 101 MPa), temperatures (92 K 367 K), mole fractions (0.001 0.90) H2. novelty this benchmarking optimizing parameters mentioned study VLE envelopes, densities, other critical properties, such as heat Joule–Thomson coefficient associated conditions. results highlight significant effect temperature-dependent interaction on calculations properties. SR-RK EoS demonstrated highest agreement among low root mean square error absolute average deviation. comparable SR-RK. sensitivity analysis highlighted high influence impurity changing behavior streams during process.