Molecular-level understanding of metal ion retention in clay-rich materials
Clay minerals retain or adsorb metal ions in the Earth's critical zone. Rocks, sediments and
soils rich in clay minerals can concentrate rare earth elements (REEs) in ion adsorption-type …
soils rich in clay minerals can concentrate rare earth elements (REEs) in ion adsorption-type …
[HTML][HTML] A comprehensive review of CSH empirical and computational models, their applications, and practical aspects
The CSH gel is an elusive material. Its variable composition and disordered nature
complicate a complete characterization of its atomic structure, and the elaboration of models …
complicate a complete characterization of its atomic structure, and the elaboration of models …
New insights into the capture performance and mechanism of hazardous metals Cr3+ and Cd2+ onto an effective layered double hydroxide based material
The phosphonate functionalized layered double hydroxide constructed through intercalation
reaction, and efficiently applied to capture toxicant metal ions. The characterization results …
reaction, and efficiently applied to capture toxicant metal ions. The characterization results …
In-depth study of heavy metal removal by an etidronic acid-functionalized layered double hydroxide
Sorption methodologies play a pivotal role in heavy metal removal to meet the global
requirements for uninterrupted access to drinkable water. Standard sorption technologies …
requirements for uninterrupted access to drinkable water. Standard sorption technologies …
High-pressure hydrogen adsorption in clay minerals: Insights on natural hydrogen exploration
Natural hydrogen has been widely detected in many environments. However, up to date, the
knowledge about the occurrence of hydrogen in the geological formation is very limited …
knowledge about the occurrence of hydrogen in the geological formation is very limited …
Accurate Force Fields for Atomistic Simulations of Oxides, Hydroxides, and Organic Hybrid Materials up to the Micrometer Scale
K Kanhaiya, M Nathanson, PJ in't Veld… - Journal of Chemical …, 2023 - ACS Publications
The simulation of metals, oxides, and hydroxides can accelerate the design of therapeutics,
alloys, catalysts, cement-based materials, ceramics, bioinspired composites, and glasses …
alloys, catalysts, cement-based materials, ceramics, bioinspired composites, and glasses …
Molecular-level insights into the corrosion protection mechanism of Mg/Al CO32−-LDH films on steel in aqueous chloride environments
Q Yang, M Peng, W Liu, B Dong, D Hou, Y Zhang… - Applied Clay …, 2023 - Elsevier
Despite their thickness of only a few microns, layered double hydroxide (LDH) films offer
excellent corrosion protection for steel. However, the lack of molecular-level comprehension …
excellent corrosion protection for steel. However, the lack of molecular-level comprehension …
Assessment of the reactivity and hydration of Portland cement clinker phases from atomistic simulation: A critical review
Over the last decade, atomistic simulations were increasingly employed to describe
cementitious materials properties. As a complement to experimental measurements, they …
cementitious materials properties. As a complement to experimental measurements, they …
Atomistic simulations of ettringite and its aqueous interfaces: Structure and properties revisited with the modified ClayFF force field
EV Tararushkin, VV Pisarev, AG Kalinichev - Cement and Concrete …, 2022 - Elsevier
Abstract Ettringite,(Ca 6 [Al (OH) 6] 2 [SO 4] 3· nH 2 O, n= 24–27), is one of the common
phases of cement and plays an important role in cement chemistry as the primary cause of …
phases of cement and plays an important role in cement chemistry as the primary cause of …
Insights into carbon dioxide hydrate nucleation on the external basal surface of clay minerals from molecular dynamics simulations
Y Li, M Chen, H Tang, S Han, H Song… - ACS Sustainable …, 2022 - ACS Publications
CO2 hydrate nucleation on the surfaces of clay minerals is important because it is related to
CO2 storage in marine sediments. In this study, heterogeneous nucleation of CO2 hydrates …
CO2 storage in marine sediments. In this study, heterogeneous nucleation of CO2 hydrates …