Molecular dynamics simulation of inelastic neutron scattering spectra of librational modes of water molecules in a layered aluminophosphate
- Department of Chemistry, University of Reading, Reading RG6 6AD (United Kingdom)
- Rutherford Appleton Laboratory, Chilton, Didcot, Oxon OX11 0QX United Kingdom (United Kingdom)
- School of Chemistry and Biochemistry, Georgia Institute of Technology, Atlanta, Georgia 30332-0400 (United States)
Molecular dynamics (MD) is well established as a method for computing static and dynamical properties of solids. In this work we present a comparison of the experimental and calculated structures and vibrational spectra calculated using MD and the experimental spectrum from inelastic neutron scattering of a templated and hydrated layered aluminophosphate. We discuss the water librational modes between 300-800 cm{sup -1} where the assignment of peaks in the experimental spectrum is not clear. We have identified the librational modes from the trajectories of the water molecules. The various librational modes were decomposed into their components about the main rotational axis of the water molecules, and the different weight of each libration in the final spectrum was thereby established. From this analysis we were able to correlate three librational modes with water molecules in three different environments.
- OSTI ID:
- 21208177
- Journal Information:
- AIP Conference Proceedings, Vol. 479, Issue 1; Conference: Workshop on neutrons and numerical methods, Grenoble (France), 9-12 Dec 1998; Other Information: DOI: 10.1063/1.59466; (c) 1999 American Institute of Physics; Country of input: International Atomic Energy Agency (IAEA); ISSN 0094-243X
- Country of Publication:
- United States
- Language:
- English
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