Rational design of kaolinite-based photocatalytic materials for environment decontamination
Semiconductor-based photocatalysts play vital roles in environmental treatment owing to
their advanced oxidation processes under ultraviolet light irradiationul. However, the …
their advanced oxidation processes under ultraviolet light irradiationul. However, the …
Thermodynamics of calcined clays used in cementitious binders: origin to service life considerations
The use of calcined clays in construction materials has attracted significant attention in the
last few years. Based on the continued need for sustainable construction materials to meet …
last few years. Based on the continued need for sustainable construction materials to meet …
Dehydroxylation of kaolinite to metakaolin—a molecular dynamics study
The thermally induced transformation of kaolinite to metakaolin is simulated using molecular
dynamics through a step-wise dehydroxylation approach. The simulation shows that the …
dynamics through a step-wise dehydroxylation approach. The simulation shows that the …
Combining density functional theory (DFT) and pair distribution function (PDF) analysis to solve the structure of metastable materials: the case of metakaolin
Understanding the atomic structure of complex metastable (including glassy) materials is of
great importance in research and industry, however, such materials resist solution by most …
great importance in research and industry, however, such materials resist solution by most …
Assessment of ten DFT methods in predicting structures of sheet silicates: Importance of dispersion corrections
The performance of ten density functional theory (DFT) methods in a prediction of the
structure of four clay minerals, in which non-bonding interactions dominate in the layer …
structure of four clay minerals, in which non-bonding interactions dominate in the layer …
Density functional modeling of the local structure of kaolinite subjected to thermal dehydroxylation
Understanding the atomic-level changes that occur as kaolinite is converted (thermally
dehydroxylated) to metakaolin is critical to the optimization of this large-scale industrial …
dehydroxylated) to metakaolin is critical to the optimization of this large-scale industrial …
Superhydrophobicity mechanism and nanoscale profiling of PDMS-modified kaolinite nanolayers via Ab Initio-MD simulation and atomic force microscopy study
This study aimed to investigate the superhydrophobic mechanism of kaolinite particles
modified with poly (dimethylsiloxane)(PDMS), which has potential as a superior hydrophobic …
modified with poly (dimethylsiloxane)(PDMS), which has potential as a superior hydrophobic …
Investigation of cement substitution by blends of calcined clays and limestone
M Antoni - 2013 - infoscience.epfl.ch
This thesis investigates the replacement of Portland cement by addition of high amounts of
calcined clays and limestone. Such ternary blends can become more ecological and …
calcined clays and limestone. Such ternary blends can become more ecological and …
Adsorption of different PAM structural units on kaolinite (0 0 1) surface: Density functional theory study
B Ren, F Min, L Liu, J Chen, C Liu, K Lv - Applied Surface Science, 2020 - Elsevier
The objectives of this study are to explore the adsorption mechanisms for how the
polyacrylamide (PAM) interact with kaolinite (0 0 1) surface. Three structural unit models (P …
polyacrylamide (PAM) interact with kaolinite (0 0 1) surface. Three structural unit models (P …
First-principles calculation of the elastic moduli of sheet silicates and their application to shale anisotropy
B Militzer, HR Wenk, S Stackhouse… - American …, 2011 - degruyter.com
The full elastic tensors of the sheet silicates muscovite, illite-smectite, kaolinite, dickite, and
nacrite have been derived with first-principles calculations based on density functional …
nacrite have been derived with first-principles calculations based on density functional …