What is it about?
Density functional theory modeling was carried out to investigate how hydroxide groups can be used as indicators for the external chemical environment clay nanoparticles are embedded in.
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Why is it important?
Our study connected FTIR spectroscopic features that only provide indirect structural information about nanoclays with atomic-scale changes in the structure of nanokaolinite molecules.
Perspectives
We have continued constructing molecular computational models for nanoclays that are contrasted with the commonly employed periodic boundary condition models. We proposed that the non-periodic, molecular cluster models should be used when considering the structure and properties of nanokaolinites.
Associate Professor Robert K Szilagyi
University of British Columbia
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This page is a summary of: The positions of inner hydroxide groups and aluminium ions in exfoliated kaolinite as indicators of the external chemical environment, Physical Chemistry Chemical Physics, January 2014, Royal Society of Chemistry,
DOI: 10.1039/c4cp03566f.
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