Molecular models of hydroxide, oxyhydroxide, and clay phases and the development of a general force field

Article Abstract:

In the investigation and alternative approach to the development of general force field for molecular simulations of hydrated crystalline compounds and their interfaces with fluid phases is discussed. It shows that the CLAYFF force field provides a general set of simple interatomic potentials that allows investigation into complex behavior of natural hydrated materials including hydroxides, oxyhyroxides, and clays.

Science & research, Research, Thermal properties, Clay minerals, Chemistry, Physical and theoretical, Physical chemistry, Hydroxides

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Structure and decomposition melting of a novel, high-pressure nanoconfined 2-D ice

Article Abstract:

The moleculer dynamics (MD) simulations for the Mg3Si4O10(OH)2 + 2H2O composition, which has one water molecule for each six-membered siloxane ring is described. Talc is hydrophobic at ambient pressure and temperature, but weak hydrogen bonding between the talc surface and the water molecules plays an important role in stabilizing the hydrated structure at high pressure.

Illinois, All Other Nonmetallic Mineral Mining, Miscellaneous nonmetallic minerals, Talc, Soapstone, Etc, Talc, Analysis, Observations, Crystals, Crystal structure, Structure

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