Molecular Models of Hydroxide, Oxyhydroxide, and Clay Phases and the Development of a General Force Field
By R. Cygan, †‡ and Jian-Jie Liang, A. Kalinichev. 2004
2,841 citations recorded by the source corpus.
Subfields: Atomic and Molecular Physics, and Optics, Biomaterials, Nuclear and High Energy Physics
View Paper: https://www.semanticscholar.org/paper/6d3b7aac86a3ecce3dcc5f7066632ab297ec8810
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In Atomic and Molecular Physics, and Optics
- Jianwei Wang
- R. James Kirkpatrick
- Denvid Lau
- A. Kalinichev
- Jianwei Miao
- David Hui
- Tzu-Jen Lin
- Zechuan Yu
In Biomaterials
- R. James Kirkpatrick
- Jianwei Wang
- A. Kalinichev
- Benjamin Rotenberg
- Virginie Marry
- P. Turq
- C. Simon
- R. Vuilleumier
In Nuclear and High Energy Physics
Citations in the corpus
- Molecular modeling of water structure in nano-pores between brucite (001) surfaces 1 1 Associate editor: U. Becker (2004, methodology): “The simulations described here use the recently developed CLAYFF force field (Cygan et al., 2004), which has already proven to be highly effective in modeling the structures of many oxide, hydroxide, clay, and cement phases; the interaction of aqueous solutions and their dissolved species with…”
- Water and ions in clays: Unraveling the interlayer/micropore exchange using molecular dynamics (2007, background): “It requires to keep the clay layers rigid whereas more elaborate ones, such as CLAYFF [Cygan et al., 2004], do not suffer from this restriction.”
- Nano-engineering of construction materials using molecular dynamics simulations: Prospects and challenges (2018, methodology): “This study also includes a comparison among different forcefields and it is shown that ClayFF is a very effective one for large-scale simulations.”