Classical polarizable force field to study hydrated hectorite: optimization on dft calculations

HIGHLIGHTS

• who: Na- and colleagues from the (UNIVERSITY) have published the article: Classical Polarizable Force Field to Study Hydrated Hectorite: Optimization on DFT Calculations, in the Journal: (JOURNAL)
• what: The authors focus on another type of clay mineral, an hydroxylated hectorite (OH-Ht). The authors determine the PIM parameters for an hectorite with a charge close to x=0.7. In the hydrated state, the authors focus on the hectorite containing one or two layers of water (mono- and bihydrated states) with Na+ as counterions. The aim of this work is to derive the parameters of . . .
  

   

  

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