Journal
JOURNAL OF MATERIALS CHEMISTRY
Volume 19, Issue 17, Pages 2470-2481Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/b819076c
Keywords
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Funding
- U. S. Department of Energy
- Office of Basic Energy Sciences
- Geosciences Research received through the Sandia contract and university grants [DE-FG02-00ER-15028, DE-FG02-08ER-15929]
- Air Force Research Laboratory
- Wright-Patterson Air Force Base
- University of Akron
- Ohio Supercomputing Center
- ETH Zurich
- U. S. Department of Energy [DEAC04-94AL85000]
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The micro- to nano-sized nature of layered materials, particularly characteristic of naturally occurring clay minerals, limits our ability to fully interrogate their atomic dispositions and crystal structures. The low symmetry, multicomponent compositions, defects, and disorder phenomena of clays and related phases necessitate the use of molecular models and modern simulation methods. Computational chemistry tools based on classical force fields and quantum-chemical methods of electronic structure calculations provide a practical approach to evaluate structure and dynamics of the materials on an atomic scale. Combined with classical energy minimization, molecular dynamics, and Monte Carlo techniques, quantum methods provide accurate models of layered materials such as clay minerals, layered double hydroxides, and clay-polymer nanocomposites.
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