Advances in atomistic modeling and understanding of drying shrinkage in cementitious materials

MJA Qomi, L Brochard, T Honorio, I Maruyama… - Cement and Concrete …, 2021 - Elsevier
Despite more than a century of research, drying shrinkage still causes unwanted stresses
and cracks in our concrete infrastructures. This is partly due to the lack of understanding of …

Advances in clayff molecular simulation of layered and nanoporous materials and their aqueous interfaces

RT Cygan, JA Greathouse… - The Journal of Physical …, 2021 - ACS Publications
As a general-purpose force field for molecular simulations of layered materials and their fluid
interfaces, Clayff continues to see broad usage in atomistic computational modeling for …

Ion exchange selectivity in clay is controlled by nanoscale chemical–mechanical coupling

ML Whittaker, LN Lammers, S Carrero… - Proceedings of the …, 2019 - National Acad Sciences
Ion exchange in nanoporous clay-rich media plays an integral role in water, nutrient, and
contaminant storage and transport. In montmorillonite (MMT), a common clay mineral in …

Swelling of montmorillonite from molecular simulations: Hydration diagram and confined water properties

L Brochard - The Journal of Physical Chemistry C, 2021 - ACS Publications
Swelling clays are known to exhibit crystalline swelling at the layer scale (∼ nm): X-ray
diffraction (XRD) identifies discrete jumps in interlayer spacing upon a change in relative …

Extracting hydromechanical properties of montmorillonite quasi-crystals via nanoindentation of oriented thin films

YC Li, YG Chen, L Liu, GP Zhang, WM Ye, Q Wang - Applied Clay Science, 2024 - Elsevier
This paper presents the first effort to extract the hydromechanical properties of
montmorillonite quasi-crystals via nanoindentation testing of highly oriented montmorillonite …

In situ polymerization of styrene–clay nanocomposites and their properties

L Mrah, R Meghabar - Polymer Bulletin, 2021 - Springer
This work focuses on the preparation and characterization of polystyrene/organoclay
nanocomposites. The effects of the nature of the organoclays and the method of preparation …

Mechanical properties and pore network connectivity of sodium montmorillonite as predicted by a coarse-grained molecular model

Y Zhang, G Opletal, S Briggs, WJ Binns, LK Béland - Applied Clay Science, 2023 - Elsevier
The study of ionic transport through hydrated sodium montmorillonite (Na-MMT)—the main
swelling component of bentonite—is of significant interest to better understand its ability to …

Clay nanolayer encapsulation, evolving from origins of life to future technologies

JO Fossum - The European Physical Journal Special Topics, 2020 - Springer
Clays are the siblings of graphite and graphene/graphene-oxide. There are two basic ways
of using clays for encapsulation of sub-micron entities such as molecules, droplets, or …

In Silico Design and Characterization of Graphene Oxide Membranes with Variable Water Content and Flake Oxygen Content

CD Williams, P Carbone, FR Siperstein - ACS nano, 2019 - ACS Publications
Graphene oxide (GO) membranes offer exceptional promise for certain aqueous separation
challenges, such as desalination. Central to unlocking this promise and optimizing …

Smectite phase separation is driven by hydration-mediated interfacial charge

ML Whittaker, M Shoaib, LN Lammers, Y Zhang… - Journal of colloid and …, 2023 - Elsevier
Smectite clay minerals have an outsize impact on the response of clay-rich media to
common stimuli, such as hydration and ion exchange, motivating extensive effort to …