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• W2027918062 startingPage "224713" @default.
• W2027918062 abstract "Interactions between two layered silicate sheets, as found in various nanoscale materials, are investigated as a function of sheet separation using molecular dynamics simulation. The model systems are periodic in the xy plane, open in the z direction, and subjected to stepwise separation of the two silicate sheets starting at equilibrium. Computed cleavage energies are 383mJ∕m2 for K-mica, 133mJ∕m2 for K-montmorillonite (cation exchange capacity=91), 45mJ∕m2 for octadecylammonium (C18)-mica, and 40mJ∕m2 for C18-montmorillonite. These values are in quantitative agreement with experimental data and aid in the molecular-level interpretation. When alkali ions are present at the interface between the silicate sheets, partitioning of the cations between the surfaces is observed at 0.25nm separation (mica) and 0.30nm separation (montmorillonite). Originally strong electrostatic attraction between the two silicate sheets is then reduced to 5% (mica) and 15% (montmorillonite). Weaker van der Waals interactions decay within 1.0nm separation. The total interaction energy between sheets of alkali clay is less than 1mJ∕m2 after 1.5nm separation. When C18 surfactants are present on the surfaces, the organic layer (>0.8nm) acts as a spacer between the silicate sheets so that positively charged ammonium head groups remain essentially in the same position on the surfaces of the two sheets at any separation. As a result, electrostatic interactions are efficiently shielded and dispersive interactions account for the interfacial energy. The flexibility of the hydrocarbon chains leads to stretching, disorder, and occasional rearrangements of ammonium head groups to neighbor cavities on the silicate surface at medium separation (1.0–2.0nm). The total interaction energy amounts to less than 1mJ∕m2 after 3nm separation." @default.
• W2027918062 created "2016-06-24" @default.
• W2027918062 creator A5015714543 @default.
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• W2027918062 date "2006-06-14" @default.
• W2027918062 modified "2023-10-02" @default.
• W2027918062 title "Interaction energy and surface reconstruction between sheets of layered silicates" @default.
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• W2027918062 doi "https://doi.org/10.1063/1.2202330" @default.
• W2027918062 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/16784307" @default.
• W2027918062 hasPublicationYear "2006" @default.
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