Molecular dynamics simulation study of superhydrated perdeuterated natrolite using a new interaction potential model

Article Abstract:

Molecular dynamics simulations of zeolite natrolite were performed for the structures under ambient conditions hydrated by perdeuterated water and at high temperature in the superhydrated phase to test a new interaction potential. The simulation results, that the vibrational spectra not to be influenced by the deformation of the zeolite framework caused by the phase transition but qualitative changes are predicted for the vibrational modes involving perdeuterated water molecules.

All Other Basic Inorganic Chemical Manufacturing, Industrial inorganic chemicals, not elsewhere classified, Zeolites, Usage, Molecular dynamics, Spectra, Vibrational spectra, Chemical properties

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High-pressure neutron diffraction study of superhydrated natrolite

Article Abstract:

A high-pressure neutron powder diffraction experiment is performed to locate the hydrogen atoms and elucidate the details of the hydrogen-bonding network. The experiment allows the first complete description of this system and provides an opportunity to understand all aspects of the reversible nature of the pressure-induced hydration (PIH).

Neutrons, Neutron diffraction, Hydration (Chemistry)

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Prediction of hydrogen hydrate equilibrium by integrating ab initio calculations with statistical thermodynamics

Article Abstract:

A new calculation approach for predicting hydrogen hydrate equilibrium is described by using the concept of a single hydrogen cluster in one cavity. By integrating ab initio calculations with classical statistical thermodynamics, this approach enables van der Waals model to predict the dissociation pressure of hydrogen hydrates.

Thermodynamics

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