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The article discusses a study conducted for measuring accuracy in the multiscale finite-volume (MSFV) method extended to include compositional process in heterogeneous porous media. Topics discussed include developing flow-simulation methods to reduce the overall computational complexity, formulating the pressure equation for the overall continuity equation in the compositional formulation and no phase-appearance and -disappearance effects complexity in terms of the transport equations.

The article presents a study in which multiscale finite-volume (MSFV) method is designed to reduce the computational cost of elliptic and parabolic problems with highly heterogeneous anisotropic coefficients and further in order to control the error of the coupled saturation/pressure system, the transport error caused by an approximate velocity field is analyzed. Results showed that only a few iterations are necessary to improve the MSFV results significantly.

H 2 -CO 2 mixtures find wide-ranging applications, including their growing significance as synthetic fuels in the transportation industry, relevance in capture technologies for carbon capture and storage, occurrence in subsurface storage of hydrogen, and hydrogenation of carbon dioxide to form hydrocarbons and alcohols. Here, we focus on the thermodynamic properties of H 2 -CO 2 mixtures pertinent to underground hydrogen storage in depleted gas reservoirs. Molecular dynamics simulations are used to compute mutual (Fick) diffusivities for a wide range of pressures (5 to 50 MPa), temperatures (323.15 to 423.15 K), and mixture compositions (hydrogen mole fraction from 0 to 1). At 5 MPa, the computed mutual diffusivities agree within 5% with the kinetic theory of Chapman and Enskog at 423.15 K, albeit exhibiting deviations of up to 25% between 323.15 and 373.15 K. Even at 50 MPa, kinetic theory predictions match computed diffusivities within 15% for mixtures comprising over 80% H 2 due to the ideal-gas-like behavior. In mixtures with higher concentrations of CO 2 , the Moggridge correlation emerges as a dependable substitute for the kinetic theory. Specifically, when the CO 2 content reaches 50%, the Moggridge correlation achieves predictions within 10% of the computed Fick diffusivities. Phase equilibria of ternary mixtures involving CO 2 -H 2 -NaCl were explored using Gibbs Ensemble (GE) simulations with the Continuous Fractional Component Monte Carlo (CFCMC) technique. The computed solubilities of CO 2 and H 2 in NaCl brine increased with the fugacity of the respective component but decreased with NaCl concentration (salting out effect). While the solubility of CO 2 in NaCl brine decreased in the ternary system compared to the binary CO 2 -NaCl brine system, the solubility of H 2 in NaCl brine increased less in the ternary system compared to the binary H 2 -NaCl brine system. The cooperative effect of H 2 -CO 2 enhances the H 2 solubility while suppressing the CO 2 solubility. The water content in the gas phase was found to be intermediate between H 2 -NaCl brine and CO 2 -NaCl brine systems. Our findings have implications for hydrogen storage and chemical technologies dealing with CO 2 -H 2 mixtures, particularly where experimental data are lacking, emphasizing the need for reliable thermodynamic data on H 2 -CO 2 mixtures., Competing Interests: The authors declare no competing financial interest., (© 2024 The Authors. Published by American Chemical Society.)

Characterization of the microbial activity impacts on transport and storage of hydrogen is a crucial aspect of successful Underground Hydrogen Storage (UHS). Microbes can use hydrogen for their metabolism, which can then lead to formation of biofilms. Biofilms can potentially alter the wettability of the system and, consequently, impact the flow dynamics and trapping mechanisms in the reservoir. In this study, we investigate the impact of microbial activity on wettability of the hydrogen/brine/rock system, using the captive-bubble cell experimental approach. Apparent contact angles are measured for bubbles of pure hydrogen in contact with a solid surface inside a cell filled with living brine which contains sulphate reducing microbes. To investigate the impact of surface roughness, two different solid samples are used: a "rough" Bentheimer Sandstone sample and a "smooth" pure Quartz sample. It is found that, in systems where buoyancy and interfacial forces are the main acting forces, the impact of biofilm formation on the apparent contact angle highly depends on the surface roughness. For the "rough" Bentheimer sandstone, the apparent contact angle was unchanged by biofilm formation, while for the smooth pure Quartz sample the apparent contact angle decreased significantly, making the system more water-wet. This decrease in apparent contact angle is in contrast with an earlier study present in the literature where a significant increase in contact angle due to microbial activity was reported. The wettability of the biofilm is mainly determined by the consistency of the Extracellular Polymeric Substances (EPS) which depends on the growth conditions in the system. Therefore, to determine the impact of microbial activity on the wettability during UHS will require accurate replication of the reservoir conditions including surface roughness, chemical composition of the brine, the microbial community, as well as temperature, pressure and pH-value conditions., (© 2024. The Author(s).)

Thermodynamic factors for diffusion connect the Fick and Maxwell-Stefan diffusion coefficients used to quantify mass transfer. Activity coefficient models or equations of state can be fitted to experimental or simulation data, from which thermodynamic factors can be obtained by differentiation. The accuracy of thermodynamic factors determined using indirect routes is dictated by the specific choice of an activity coefficient model or an equation of state. The Permuted Widom's Test Particle Insertion (PWTPI) method developed by Balaji et al. enables direct determination of thermodynamic factors in binary and multicomponent systems. For highly dense systems, for example, typical liquids, it is well known that molecular test insertion methods fail. In this article, we use the Continuous Fractional Component Monte Carlo (CFCMC) method to directly calculate thermodynamic factors by adopting the PWTPI method. The CFCMC method uses fractional molecules whose interactions with their surrounding molecules are modulated by a coupling parameter. Even in highly dense systems, the CFCMC method efficiently handles molecule insertions and removals, overcoming the limitations of the PWTPI method. We show excellent agreement between the results of the PWTPI and CFCMC methods for the calculation of thermodynamic factors in binary systems of Lennard-Jones molecules and ternary systems of Weeks-Chandler-Andersen molecules. The CFCMC method applied to calculate the thermodynamic factors of realistic molecular systems consisting of binary mixtures of carbon dioxide and hydrogen agrees well with the NIST REFPROP database. Our study highlights the effectiveness of the CFCMC method in determining thermodynamic factors for diffusion, even in densely packed systems, using relatively small numbers of molecules.

Reservoir simulations for subsurface processes play an important role in successful deployment of geoscience applications such as geothermal energy extraction and geo-storage of fluids. These simulations provide time-lapse dynamics of the coupled poromechanical processes within the reservoir and its over-, under-, and side-burden environments. For more reliable operations, it is crucial to connect these reservoir simulation results with the seismic surveys (i.e., observation data). However, despite being crucial, such integration is challenging due to the fact that the reservoir dynamics alters the seismic parameters. In this work, a coupled reservoir simulation and time-lapse seismic methodology is developed for multiphase flow operations in subsurface reservoirs. To this end, a poromechanical simulator is designed for multiphase flow and connected to a forward seismic modeller. This simulator is then used to assess a novel methodology of seismic monitoring by isolating the reservoir signal from the entire reflection response. This methodology is shown to be able to track the development of the fluid front over time, even in the presence of a highly reflective overburden with strong time-lapse variations. These results suggest that the proposed methodology can contribute to a better understanding of fluid flow in the subsurface. Ultimately, this will lead to improved monitoring of reservoirs for underground energy storage or production., (© 2023. Springer Nature Limited.)

Data for several key thermodynamic and transport properties needed for technologies using hydrogen (H 2 ), such as underground H 2 storage and H 2 O electrolysis are scarce or completely missing. Force field-based Molecular Dynamics (MD) and Continuous Fractional Component Monte Carlo (CFCMC) simulations are carried out in this work to cover this gap. Extensive new data sets are provided for (a) interfacial tensions of H 2 gas in contact with aqueous NaCl solutions for temperatures of (298 to 523) K, pressures of (1 to 600) bar, and molalities of (0 to 6) mol NaCl/kg H 2 O, (b) self-diffusivities of infinitely diluted H 2 in aqueous NaCl solutions for temperatures of (298 to 723) K, pressures of (1 to 1000) bar, and molalities of (0 to 6) mol NaCl/kg H 2 O, and (c) solubilities of H 2 in aqueous NaCl solutions for temperatures of (298 to 363) K, pressures of (1 to 1000) bar, and molalities of (0 to 6) mol NaCl/kg H 2 O. The force fields used are the TIP4P/2005 for H 2 O, the Madrid-2019 and the Madrid-Transport for NaCl, and the Vrabec and Marx for H 2 . Excellent agreement between the simulation results and available experimental data is found with average deviations lower than 10%., Competing Interests: The authors declare no competing financial interest., (© 2023 The Authors. Published by American Chemical Society.)

Subsurface geological formations can be utilized to safely store large-scale (TWh) renewable energy in the form of green gases such as hydrogen. Successful implementation of this technology involves estimating feasible storage sites, including rigorous mechanical safety analyses. Geological formations are often highly heterogeneous and entail complex nonlinear inelastic rock deformation physics when utilized for cyclic energy storage. In this work, we present a novel scalable computational framework to analyse the impact of nonlinear deformation of porous reservoirs under cyclic loading. The proposed methodology includes three different time-dependent nonlinear constitutive models to appropriately describe the behavior of sandstone, shale rock and salt rock. These constitutive models are studied and benchmarked against both numerical and experimental results in the literature. An implicit time-integration scheme is developed to preserve the stability of the simulation. In order to ensure its scalability, the numerical strategy adopts a multiscale finite element formulation, in which coarse scale systems with locally-computed basis functions are constructed and solved. Further, the effect of heterogeneity on the results and estimation of deformation is analyzed. Lastly, the Bergermeer test case-an active Dutch natural gas storage field-is studied to investigate the influence of inelastic deformation on the uplift caused by cyclic injection and production of gas. The present study shows acceptable subsidence predictions in this field-scale test, once the properties of the finite element representative elementary volumes are tuned with the experimental data., (© 2022. The Author(s).)

Geological porous reservoirs provide the volume capacity needed for large scale underground hydrogen storage (UHS). To effectively exploit these reservoirs for UHS, it is crucial to characterize the hydrogen transport properties inside porous rocks. In this work, for the first time in the community, we have performed [Formula: see text]/water multiphase flow experiments at core scale under medical X-ray CT scanner. This has allowed us to directly image the complex transport properties of [Formula: see text] when it is injected or retracted from the porous rock. The important effective functions of capillary pressure and relative permeability are also measured, for both drainage and imbibition. The capillary pressure measurements are combined with MICP data to derive a receding contact angle for the [Formula: see text]/water/sandstone rock system. The rock core sample is a heterogeneous Berea sandstone (17 cm long and 3.8 cm diameter). Our investigation reveals the interplay between gravitational, capillary, and viscous forces. More specifically, it illustrates complex displacement patterns in the rock, including gravity segregation, enhancement of spreading of [Formula: see text] due to capillary barriers, and the formation of fingers/channel during imbibition which lead to significant trapping of hydrogen. These findings shed new light on our fundamental understanding of the transport characteristics of [Formula: see text]/water relevant for UHS., (© 2022. The Author(s).)

A promising option for storing large-scale quantities of green gases (e.g., hydrogen) is in subsurface rock salt caverns. The mechanical performance of salt caverns utilized for long-term subsurface energy storage plays a significant role in long-term stability and serviceability. However, rock salt undergoes non-linear creep deformation due to long-term loading caused by subsurface storage. Salt caverns have complex geometries and the geological domain surrounding salt caverns has a vast amount of material heterogeneity. To safely store gases in caverns, a thorough analysis of the geological domain becomes crucial. To date, few studies have attempted to analyze the influence of geometrical and material heterogeneity on the state of stress in salt caverns subjected to long-term loading. In this work, we present a rigorous and systematic modeling study to quantify the impact of heterogeneity on the deformation of salt caverns and quantify the state of stress around the caverns. A 2D finite element simulator was developed to consistently account for the non-linear creep deformation and also to model tertiary creep. The computational scheme was benchmarked with the already existing experimental study. The impact of cyclic loading on the cavern was studied considering maximum and minimum pressure that depends on lithostatic pressure. The influence of geometric heterogeneity such as irregularly-shaped caverns and material heterogeneity, which involves different elastic and creep properties of the different materials in the geological domain, is rigorously studied and quantified. Moreover, multi-cavern simulations are conducted to investigate the influence of a cavern on the adjacent caverns. An elaborate sensitivity analysis of parameters involved with creep and damage constitutive laws is performed to understand the influence of creep and damage on deformation and stress evolution around the salt cavern configurations. The simulator developed in this work is publicly available at https://gitlab.tudelft.nl/ADMIRE_Public/Salt_Cavern ., (© 2021. The Author(s).)

Underground hydrogen storage (UHS) in initially brine-saturated deep porous rocks is a promising large-scale energy storage technology, due to hydrogen's high specific energy capacity and the high volumetric capacity of aquifers. Appropriate selection of a feasible and safe storage site vitally depends on understanding hydrogen transport characteristics in the subsurface. Unfortunately there exist no robust experimental analyses in the literature to properly characterise this complex process. As such, in this work, we present a systematic pore-scale modelling study to quantify the crucial reservoir-scale functions of relative permeability and capillary pressure and their dependencies on fluid and reservoir rock conditions. To conduct a conclusive study, in the absence of sufficient experimental data, a rigorous sensitivity analysis has been performed to quantify the impacts of uncertain fluid and rock properties on these upscaled functions. The parameters are varied around a base-case, which is obtained through matching to the existing experimental study. Moreover, cyclic hysteretic multiphase flow is also studied, which is a relevant aspect for cyclic hydrogen-brine energy storage projects. The present study applies pore-scale analysis to predict the flow of hydrogen in storage formations, and to quantify the sensitivity to the micro-scale characteristics of contact angle (i.e., wettability) and porous rock structure.