Gases

The aim of this study is to generate density and viscosity data for carbon capture utilization and storage (CCUS) mixtures using equilibrium molecular dynamics (EMD) simulations. Binary CO₂ mixtures with SO₂ and H₂S impurities at mole fractions of 0.05, 0.10, and 0.20 were constructed. Simulations were performed across a temperature range of 223–323.15 K and at pressures up to 27.5 MPa using ms2 software. The simulation results were compared with predictions from established models. These included the Multi-Fluid Helmholtz Energy Approximation (MFHEA) for density, and the Lennard-Jones (LJ), Residual Entropy Scaling (ES-NIST), and Extended Corresponding States (SUPERTRAPP) models for viscosity. Available experimental data from the literature were also used for validation. Density predictions showed excellent agreement with MFHEA, especially for CO₂ + SO₂ mixtures, with %AARD values below 1% for 0.05 and 0.10, and 1.60% for 0.20 mole fraction SO₂. For CO₂ + H₂S mixtures, deviations also increased with impurity concentration, reaching a maximum %AARD of 4.72% at 0.20 mole fraction. Viscosity data were validated against experimental values from the literature for a CO₂ + CH₄ (xCH₄ = 0.25) mixture, showing strong agreement with both models and experiments. This confirms the reliability of the MD approach and the thermodynamic models, even for systems lacking experimental data. However, viscosity estimates showed higher uncertainty at lower temperatures and higher densities, a known limitation of the Green–Kubo method. This highlights the importance of selecting an appropriate correlation time to ensure the pressure correlation functions reach a plateau, avoiding inaccurate or uncertain viscosity values.

The demand for heavy-duty 5% (HD5) propane is expected to increase in the future due to the use of the gas as a fuel for engines. A refinery produces HD10 propane, and it is looking to upgrade to HD5 propane using either the conventional process (distillation) or an energy-saving unit (membrane). This study compared the two technologies in terms of product quality and quantity using process simulation in UniSIM^®. The software also provided the design parameters and power consumption for the two processes. The results show that the membrane was competitive with distillation and was capable of producing 96 mol% propane with a recovery of 99.3%. On the other hand, distillation achieved a maximum propane quality of 95 mol% with a recovery of 99.9%. Surprisingly, the energy consumption in the membrane was 669 kWh, which was higher than that of distillation (540 kWh) due to the requirement for a pre-heating step. Therefore, the technology should be selected based on either the quality or quantity of propane.

Large-scale underground hydrogen storage in saline aquifers requires an understanding of hydrogen–brine two-phase flow properties, particularly relative permeability, which influences reservoir injectivity and hydrogen recovery. However, such hydrogen–brine relative permeability data remain scarce, hindering the predictive modeling of hydrogen injection and withdrawal. In this study, steady-state hydrogen–brine co-injection coreflood experiments were conducted on an Austin Chalk core sample to measure the relative permeabilities. Klinkenberg slip corrections were applied to the gas flow measurements to determine the intrinsic (slip-free) hydrogen permeability. The core’s brine permeability was 13.2 mD, and the Klinkenberg-corrected hydrogen gas permeability was 13.8 mD (approximately a 4.5% difference). Both raw and slip-corrected hydrogen relative permeability curves were obtained, showing that the gas-phase conductivity increased as the water saturation decreased. Gas slippage caused higher apparent gas permeability in the raw data, and slip correction significantly reduced hydrogen relative permeability at lower hydrogen saturations. The core’s irreducible water saturation was 39%, at which point the hydrogen relative permeability reached 0.8 (dropping to 0.69 after slip correction), which is indicative of strongly water-wet behavior. These results demonstrate a measurable impact of gas slippage on hydrogen flow behavior and highlight the importance of accounting for slip effects when evaluating hydrogen mobility in brine-saturated formations.