Classical Polarizable Force Field to Study Hydrated Hectorite: Optimization on DFT Calculations and Validation against XRD Data

Classical Polarizable Force Field to Study Hydrated Hectorite: Optimization on DFT Calculations and Validation against XRD Data

Following our previous works on dioctahedral clays, we extend the classical Polarizable Ion Model (PIM) to trioctahedral clays, by considering dry Na-, Cs-, Ca- and Sr-hectorites as well as hydrated Na-hectorite. The parameters of the force field are determined by optimizing the atomic forces and di...

Full description

Bibliographic Details
Main Authors: Ragnhild Hånde, Vivien Ramothe, Stéphane Tesson, Baptiste Dazas, Eric Ferrage, Bruno Lanson, Mathieu Salanne, Benjamin Rotenberg, Virginie Marry
Format: Article
Language:English
Published: MDPI AG 2018-05-01
Series:Minerals
Subjects:
molecular dynamics
density functional theory
polarizability
X-ray diffraction
hydrated charged clay
Na-, Ca-, Sr- and Cs-hectorites
Online Access:http://www.mdpi.com/2075-163X/8/5/205

Internet

http://www.mdpi.com/2075-163X/8/5/205

Similar Items