Publications by authors named "Oscar Bengtsson"
Faraday Discuss
January 2025
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.
