Professor Caetano Miranda

@article{DOAN2023,

title = {A prediction of interfacial tension by using molecular dynamics simulation: A study on effects of cushion gas (CO2, N2 and CH4) for Underground Hydrogen Storage},

author = {Quoc Truc Doan and Alireza Keshavarz and Caetano R. Miranda and Peter Behrenbruch and Stefan Iglauer},

url = {https://www.sciencedirect.com/science/article/pii/S0360319923052643},

doi = {https://doi.org/10.1016/j.ijhydene.2023.10.156},

issn = {0360-3199},

year  = {2023},

date = {2023-10-14},

urldate = {2023-01-01},

journal = {International Journal of Hydrogen Energy},

abstract = {Carbon Dioxide (CO2) emissions from fossil fuel consumption have caused global warming and remain challenging problems for mitigation. Underground Hydrogen Storage (UHS) provides clean fuel and replaces traditional fossil fuels to reduce emissions of CO2. Geological formations such as depleted oil/gas reservoirs, deep saline aquifers and shale formations have been recognized as potential targets to inject and store H2 into the subsurface formations for large-scale implementation of CCS and UHS. However, the presence of H2 with cushion gas at different fractions under different geo-storage conditions, which can influence Hydrogen's flow properties, was not investigated widely. Until now, studies of interfacial properties between water and a mixture of cushion gas (CO2, N2 or CH4) in the presence of H2 are very limited or unavailable data in experiments and simulations. In this study, many predictions by using molecular dynamics simulation were conducted to predict the interfacial tension (γ) for the systems of H2/CO2/H2O, H2/N2/H2O and H2/CH4/H2O at different pressures, temperatures, and fractions of cushion gases A comparison between the predicted γ results from the simulation and previous research were also made. The findings of this study indicated that γ of H2/CO2/H2O, H2/CH4/H2O, and H2/N2/H2O, as a function of pressure, temperature, and fraction of H2, decreased with increasing pressures and temperatures and increased with increasing H2% in the mixture. Additionally, an extending or new γ data in simulation for the CO2/H2/H2O, N2/H2/H2O and CH4/H2/H2O systems from this study were reported and support evaluating the stability and storage capacity of H2 combined with the cushion gas in geological formations. Furthermore, it can contribute to de-risking and proceeding safely and efficiently for the large-scale implementation of Underground Hydrogen Storage.},

keywords = {Carbon Capture and Storage (CCS), Cushion gas, Depleted hydrocarbon reservoirs, Interfacial tension, Molecular dynamics simulation, Underground Hydrogen Storage (UHS)},

pubstate = {published},

tppubtype = {article}

}

@article{DOAN2023107470,

title = {Molecular dynamics simulation of interfacial tension of the CO2-CH4-water and H2-CH4-water systems at the temperature of 300 K and 323 K and pressure up to 70 MPa},

author = {Quoc Truc Doan and Alireza Keshavarz and Caetano R. Miranda and Peter Behrenbruch and Stefan Iglauer},

url = {https://www.sciencedirect.com/science/article/pii/S2352152X23008678},

doi = {https://doi.org/10.1016/j.est.2023.107470},

issn = {2352-152X},

year  = {2023},

date = {2023-01-01},

journal = {Journal of Energy Storage},

volume = {66},

pages = {107470},

abstract = {Subsurface geologic formations such as depleted hydrocarbon reservoirs, deep saline aquifers and shale formations have been considered promising targets for carbon dioxide and hydrogen storage. A solid understanding of the interfacial properties of multiphase systems, including binary (pure gas-water) and ternary (gas mixtures and water), is vital to assess for reliability and storage capacity of the geological formations. However, most previous experimental and simulation studies for interfacial properties have mainly focused on binary systems at low-medium pressure. Only a few experimental and simulation studies investigated the interfacial tension at high pressure (above 20 MPa) for the CO2-CH4-H2O system, and no simulation data are available for the H2-CH4-H2O system. In this study, Molecular dynamics simulations were used to predict the interfacial tension (γ) for both the binary and ternary system at 300 K and 323 K for a wide pressure range (1.0 to 70 MPa). The study was first conducted for the binary systems (H2O-CO2; H2O-CH4 and H2OH2) and then followed by the ternary systems (CO2-CH4-H2O and H2-CH4-H2O). The γ results were also validated with previous studies by comparing them to experimental and simulation data. The findings of this study indicated that γ data of binary and ternary systems decreased with increasing pressure and temperature. However, at high pressure (above 50 MPa), the γ data at 300 K and 323 K showed a plateau or changed very slightly, apparently not depending significantly on temperature. Furthermore, at a fixed pressure, determined γ values for the ternary system (H2-CH4-H2O) are constantly larger than for the CH4-H2O and CO2-CH4-H2O systems. The results provide extending or new γ data in simulation for the binary and ternary systems and contribute to evaluating the stability and long-term viability of various key Carbon Capture and Storage (CCS) and Underground Hydrocarbon Storage (UHS) related processes in support of the large-scale implementation of a hydrogen economy.},

keywords = {Carbon Capture and Storage (CCS), Depleted hydrocarbon reservoirs, Hydrogen geo-storage, Interfacial tension, Molecular dynamics simulation, Underground Hydrogen Storage (UHS)},

pubstate = {published},

tppubtype = {article}

}