Ab Initio Molecular Dynamics Study of a Monomolecular Water Layer on Octahedral and Tetrahedral Kaolinite Surfaces

By D. Tunega, M. Gerzabek, Hans Lischka. 2004

164 citations recorded by the source corpus.

Subfields: Atomic and Molecular Physics, and Optics, Biomaterials, Civil and Structural Engineering

View Paper: https://www.semanticscholar.org/paper/8ed9af24056809ca3a1da9da7b62e929ee8703cf

How researchers see this paper

The researchers whose trusted networks rank it highest, strongest advocate first. Every researcher gets a different order.

In Atomic and Molecular Physics, and Optics

1. Jianwei Wang
2. R. James Kirkpatrick
3. A. Kalinichev
4. Xiandong Liu
5. Rucheng Wang
6. Michiel Sprik
7. Xiancai Lu
8. Evert Meijer

In Biomaterials

1. R. James Kirkpatrick
2. Jianwei Wang
3. A. Kalinichev
4. D. Hou

In Civil and Structural Engineering

1. R. James Kirkpatrick
2. Jianwei Wang
3. A. Kalinichev

Citations in the corpus

• Acidity of edge surface sites of montmorillonite and kaolinite (2013, methodology): “FPMD has been used to investigate clay systems, e.g. (Tunega et al., 2002b; Boek and Sprik, 2003; Tunega et al., 2004; Larentzos et al., 2007; Suter et al., 2008; Ockwig et al., 2009; Churakov and Kosakowski, 2010; Liu et al., 2010; Liu et al., 2011b).”
• Effects of substrate structure and composition on the structure, dynamics, and energetics of water at mineral surfaces: A molecular dynamics modeling study (2006, background): “The ab initio MD simulation of monolayer adsorption of the kaolinite tetrahedral surface (Tunega et al., 2004) also shows no noticeable ordering of the adsorbed water molecules.”
• An investigation of water uptake on clays minerals using ATR‐FTIR spectroscopy coupled with quartz crystal microbalance measurements (2007, background): “The octahedral sites were found to be more hydrophilic and the tetrahedral sites more hydrophobic [Tunega et al., 2002a; Tunega et al., 2004; Tunega et al., 2002b].”
• Wettability of kaolinite (001) surfaces — Molecular dynamic study (2011, unknown): “7 Å computed in the periodic DFT study of themonomolecular water layer on the octahedral surface (Tunega et al., 2004).”