Publications by authors named "C Heard"
Article Synopsis
- The high computational cost of calculations limits the experimental characterization of Al siting and pairing in sodium-form aluminosilicate zeolites, leading to uncertainty in results from short simulations.
- To address this, neural network potentials (NNPs) allow for extensive exploration of Al/Na arrangements and Si/Al ratios while maintaining accuracy, revealing significant insights about Na NMR spectra in dehydrated high-silica CHA zeolite.
- A predictive model for the Na chemical shift was developed, which simplifies the simulation process, captures dynamic effects often missed in computational studies, and can be adapted to other zeolite frameworks.
Objectives: To describe the techniques for preparation and placement of peripheral intravenous catheters (PIVCs), to describe the complications associated with PIVCs, and to identify factors associated with PIVC complications in small animal practice in the United Kingdom.
Materials And Methods: A prospective multicentre observational study was undertaken between January 2022 and January 2023. Data collected included patient information, information regarding the placement and maintenance of PIVCs, and PIVC complications, from privately owned cats and dogs presenting to veterinary institutes in the United Kingdom.
Under operating conditions, the dynamics of water and ions confined within protonic aluminosilicate zeolite micropores are responsible for many of their properties, including hydrothermal stability, acidity and catalytic activity. However, due to high computational cost, operando studies of acidic zeolites are currently rare and limited to specific cases and simplified models. In this work, we have developed a reactive neural network potential (NNP) attempting to cover the entire class of acidic zeolites, including the full range of experimentally relevant water concentrations and Si/Al ratios.
View Article and Find Full Text PDFThe migration of atoms and small clusters is an important process in sub-nanometre scale heterogeneous catalysis, affecting activity, accessibility and deactivation through sintering. Control of migration can be partially achieved encapsulation of sub-nanometre metal particles into porous media such as zeolites. However, a general understanding of the migration mechanisms and their sensitivity to particle size and framework environment is lacking.
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