Abstract
The data generated by a molecular dynamics calculation on liquid water at 1 gm cm−3 and 10°C have been used to simulate a neutron inelastic scattering experiment on water. It is shown that already at κ ∼ 1 Å −1 the function ω2Sinc (κ, ω)/κ 2 is a good replica of the spectrum of proton velocity autocorrelation. It is emphasized that the separation of Sinc (κ, ω) into quasielastic and inelastic parts or the use of a phonon expansion in analyzing the data are both invalid procedures.
Résumé
La diffusion inélastique des neutrons par l’eau est simulée, utilisant des trajectoires produites par un calcul de dynamique moleculaire sur l’eau de densité 1 gm cm−3 et à une temperature 10°C. On a trouve qu’ une valur de k ~ 1 Â−1 est déjà suffisamment petite pour que ω2Sinc(κ, ω)/κ2 soit une bonne representation du spectre de corrélation des vitesses de protons. On constate que (i) la séparation de Sinc (κ, ω) en une partie quasiélastique et une partie inélastique et (ii) l’usage d’une expansion phononique pour l’analyse des données d’une expérience de cette sorte sont, tous les deux, des procédés non-valables.
Work performed in part under the auspices of the U.S. Atomic Energy Commission.
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References
The literature on molecular dynamics studies of various liquids has already become quite extensive. Apart from the Lennard-Jones liquid which has been most thoroughly investigated, work on liquid alkali metals, diatomic liquids and water is now available in the literature.
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© 1974 D. Reidel Publishing Company, Dordrecht, Holland
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Stillinger, F.H., Rahman, A. (1974). Molecular Dynamics Calculation of Neutron Inelastic Scattering from Water. In: Lascombe, J. (eds) Molecular Motions in Liquids. Springer, Dordrecht. https://doi.org/10.1007/978-94-010-2177-7_46
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DOI: https://doi.org/10.1007/978-94-010-2177-7_46
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