Molecular-dynamics studies and neutron-scattering experiments on methylene chloride. II. Dynamics

Abstract : We calculate inelastic neutron-scattering intensities of methylene chloride for cold neutrons from molecular-dynamics (MD) simulations and compare them with experimental data. To obtain realistic scattering intensities, the effect of multiple scattering is taken into account by a Monte Carlo (MC) simulation, using the dynamic structure factor calculated from our MD simulations as input. The MD simulations of methylene chloride are performed with the same potentials as in Part I of this work. The dynamic structure factor is calculated using fast correlation algorithm (FCA), which is based on the fast-Fourier-transform (FFT) algorithm and the Wiener-Khinchin theorem for discrete functions.
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https://hal.archives-ouvertes.fr/hal-02156214
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Submitted on : Friday, June 14, 2019 - 11:15:14 AM
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Gerald Kneller, Alfons Geiger. Molecular-dynamics studies and neutron-scattering experiments on methylene chloride. II. Dynamics. Molecular Physics, Taylor & Francis, 1990, 70 (3), pp.465-483. ⟨10.1080/00268979000101131⟩. ⟨hal-02156214⟩

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