Molecular perspectives of interfacial properties of the hydrogen+ water mixture in contact with silica or kerogen

Y Yang, AKN Nair, W Zhu, S Sang, S Sun - Journal of Molecular Liquids, 2023 - Elsevier
Interfacial behaviours in multiphase systems containing H 2 are crucial to underground H 2
storage but are not well understood. Molecular dynamics simulations were carried out to …

Interfacial properties of the alkane+ water system in the presence of carbon dioxide and hydrophobic silica

Y Yang, AKN Nair, MFAC Ruslan, S Sun - Fuel, 2022 - Elsevier
Molecular dynamics simulations were carried out to understand the interfacial properties of
the alkane+ water system in the presence of CO 2 and hydrophobic silica at temperatures …

Expanding the applications of the SAFT-γ Mie group-contribution equation of state: prediction of thermodynamic properties and phase behavior of mixtures

AJ Haslam, A González-Pérez, S Di Lecce… - Journal of Chemical & …, 2020 - ACS Publications
We present the latest developments in thermodynamic modeling using the SAFT-γ Mie
group-contribution equation of state. The group database is updated, featuring now 58 …

Bulk and interfacial properties of brine or alkane in the presence of carbon dioxide, methane, and their mixture

AK Narayanan Nair… - Industrial & …, 2022 - ACS Publications
We present an overview of the molecular simulations performed to understand the two-
phase behavior of brine or alkane in the presence of CH4, CO2, and their mixture at …

Bulk and interfacial properties of the decane+ water system in the presence of methane, carbon dioxide, and their mixture

Y Yang, AK Narayanan Nair… - The Journal of …, 2020 - ACS Publications
Molecular dynamics simulations are carried out to study the two-phase behavior of the n-
decane+ water system in the presence of methane, carbon dioxide, and their mixture under …

[HTML][HTML] Interfacial properties of the hexane+ carbon dioxide+ water system in the presence of hydrophilic silica

Y Yang, MFA Che Ruslan… - The Journal of …, 2022 - pubs.aip.org
Molecular dynamics simulations were conducted to study the interfacial behavior of the CO
2+ H 2 O and hexane+ CO 2+ H 2 O systems in the presence of hydrophilic silica at …

Molecular modeling of interfacial properties of the hydrogen+ water+ decane mixture in three-phase equilibrium

Y Yang, J Wan, J Li, G Zhao, X Shang - Physical Chemistry Chemical …, 2023 - pubs.rsc.org
The understanding of interfacial phenomena between H2 and geofluids is of great
importance for underground H2 storage, but requires further study. We report the first …

Molecular Insights into the Wettability and Adsorption of Acid Gas–Water Mixture

B González-Barramuño, E Cea-Klapp… - The Journal of …, 2024 - ACS Publications
Sequestration of acid gas in geological formations is a disposal method with potential
economic and environmental benefits. The process is governed by variables such as gas …

Molecular insights into fluid-solid interfacial tensions in water+ gas+ solid systems at various temperatures and pressures

Y Yang, J Wan, X Shang, S Sun - The Journal of chemical physics, 2023 - pubs.aip.org
The fluid–solid interfacial tension is of great importance to many applications including the
geological storage of greenhouse gases and enhancing the recovery of geo-resources, but …

Interfacial behaviors of the H2O+ CO2+ CH4+ C10H22 system in three phase equilibrium: A combined molecular dynamics simulation and density gradient theory …

Y Yang, MFAC Ruslan, W Zhu, G Zhao… - Journal of Molecular …, 2023 - Elsevier
The interfacial behaviors in H 2 O+ gas+ oil 3-phase systems are critical for CO 2 near-
miscible/immiscible flooding and sequestration processes but require further investigation …