Molecular-level understanding of metal ion retention in clay-rich materials

X Liu, C Tournassat, S Grangeon… - Nature Reviews Earth & …, 2022 - nature.com
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 …

[HTML][HTML] A comprehensive review of CSH empirical and computational models, their applications, and practical aspects

E Duque-Redondo, PA Bonnaud, H Manzano - Cement and Concrete …, 2022 - Elsevier
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 …

New insights into the capture performance and mechanism of hazardous metals Cr3+ and Cd2+ onto an effective layered double hydroxide based material

S Zhu, MA Khan, T Kameda, H Xu, F Wang… - Journal of hazardous …, 2022 - Elsevier
The phosphonate functionalized layered double hydroxide constructed through intercalation
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

S Zhu, Y Chen, MA Khan, H Xu, F Wang… - ACS Applied Materials …, 2022 - ACS Publications
Sorption methodologies play a pivotal role in heavy metal removal to meet the global
requirements for uninterrupted access to drinkable water. Standard sorption technologies …

High-pressure hydrogen adsorption in clay minerals: Insights on natural hydrogen exploration

L Wang, J Cheng, Z Jin, Q Sun, R Zou, Q Meng, K Liu… - Fuel, 2023 - Elsevier
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 …

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 …

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 …

Assessment of the reactivity and hydration of Portland cement clinker phases from atomistic simulation: A critical review

J Claverie, Q Wang, S Kamali-Bernard… - Cement and Concrete …, 2022 - Elsevier
Over the last decade, atomistic simulations were increasingly employed to describe
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 …

[HTML][HTML] Thermal conductivity of Portlandite: Molecular dynamics based approach

PK Sarkar, G Goracci, JS Dolado - Cement and Concrete Research, 2024 - Elsevier
Energy storage provides a greener path of efficient energy utilization. Recent trends of
research suggest concrete as a potential thermal energy storage (TES) material. Its cheap …