A molecular dynamics study of structure and short-time dynamics of water in kaolinite

Article Abstract:

Molecular dynamics simulations of kaolinite structures with 8.5 and 10 Angstrom clay layer spacings were performed to study the geometry and short-time dynamics of the interlayer water molecules in these structures. Results revealed two kinds of adsorbed water molecules that have different orientations with respect to the clay sheet surface. An analysis of water molecule dynamics in the interlamellar space revealed a significant decrease of the diffusion coefficient and increase of orientational relaxation times.

Research, Molecular structure, Kaolinite

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Using molecular dynamics to simulate electronic spin resonance spectra of T4 Lysozyme

Article Abstract:

The information provided by molecular dynamics to modulate the electronic spin Hamiltonian by a spin-probe orientation-dependent component, to time-evolve the spin density matrix following the equation and to finally compute electron paramagnetic resonance (EPR) spectra is discussed. It is concluded that the spin label is large and therefore must be attached at the surface of the protein.

Electron paramagnetic resonance spectroscopy, Lysozyme, Spin labeling

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Molecular dynamics studies on the condensation coefficient of water

Article Abstract:

The molecular condensation behavior of water at the liquid-vapor interface is discussed using molecular dynamics simulations. It is concluded that the molecular exchange phenomena have a significant effect on the condensation coefficient.

Water, Condensation, Condensation (Meteorology)

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