Molecular dynamics simulation of hydrogen diffusion in water-saturated clay minerals; implications for Underground Hydrogen Storage (UHS)

M Ghasemi, S Omrani, S Mahmoodpour… - International Journal of …, 2022 - Elsevier
A suitable option for Underground Hydrogen Storage (UHS) is aquifers composed of porous
and permeable media. However, the successful execution and long-term safety of the UHS …

A review of the migration of radioactive elements in clay minerals in the context of nuclear waste storage

C Wang, VF Myshkin, VA Khan… - Journal of Radioanalytical …, 2022 - Springer
Clay is a widespread natural mineral. The review considers physical and chemical
properties of clay minerals which are important in terms of geological high-level radioactive …

Acid–base properties of cis-vacant montmorillonite edge surfaces: A combined first-principles molecular dynamics and surface complexation modeling approach

P Gao, X Liu, Z Guo, C Tournassat - Environmental science & …, 2023 - ACS Publications
Montmorillonite layer edge surfaces have pH-dependent properties, which arises from the
acid–base reactivity of their surface functional groups. Edge surface acidity (with intrinsic …

Ion complexation waves emerge at the curved interfaces of layered minerals

ML Whittaker, D Ren, C Ophus, Y Zhang… - Nature …, 2022 - nature.com
Visualizing hydrated interfaces is of widespread interest across the physical sciences and is
a particularly acute need for layered minerals, whose properties are governed by the …

Review on the effect of isomorphic replacement on the structure and application performance of typical clay minerals

R Huang, L Wu, X Wang, N Tang, L Gao… - Progress in Natural …, 2024 - Elsevier
Clay minerals represent a class of hydrated phyllosilicates making up the fine-grained
portions of rocks, sediments, and soils. Due to the advantages of abundant reserves, low …

Interaction between hydrated smectite clay particles as a function of salinity (0–1 M) and Counterion type (Na, K, Ca)

X Shen, IC Bourg - The Journal of Physical Chemistry C, 2022 - ACS Publications
Swelling clay minerals control the hydrologic and mechanical properties of many soils,
sediments, and sedimentary rocks. This important and well-known phenomenon remains …

Coupling between clay swelling/collapse and cationic partition

H Zhou, M Chen, R Zhu, X Lu, J Zhu, H He - Geochimica et Cosmochimica …, 2020 - Elsevier
The semipermeability of clay aggregates in mudstones, shales, and marine sediments gives
rise to geological ultrafiltration of ions and water. This behavior has been numerically …

Cation hydration by confined water and framework-atoms have crucial role on thermodynamics of clay swell ing

S Adapa, A Malani - Scientific Reports, 2022 - nature.com
The swelling capacity and stability of clay play a crucial role in various areas ranging from
cosmetics to oil extraction; hence change in their swelling behaviour after cation exchange …

Contribution of atomistic study to better understand water saturation effect on mechanical behavior of clayey rocks in triaxial compression

LP Zhu, WQ Shen, MC He, JF Shao - Computers and Geotechnics, 2022 - Elsevier
The mechanical behavior of clayey rocks is generally sensitive to water saturation degree,
mainly due to the high content of swelling clay minerals. In this study, the mechanical …

Structure of bound water layer on montmorillonite surface: The role of trans-and cis-vacant sites

A Kasprzhitskii, A Kruglikov, Y Ermolov, V Yavna… - Applied Surface …, 2024 - Elsevier
Bound water on the surface of clay minerals determines the nature of a wide class of
phenomena, from the diffusion of interlayer cations to synthesizing prebiotic …