Generation of thermal scattering libraries for liquids beyond the Gaussian approximation using molecular dynamics and NJOY/LEAPR. (June 2016)

• Record Type: Journal Article
• Authors: Márquez Damián, J.I.; Granada, J.R.; Cantargi, F.; Dawidowski, J.
• Is Part Of: Annals of nuclear energy. Volume 92(2016:Jun.)
• Page Start: 107
• Page End: 112
• Publication Date: 2016-06
• Subjects: Thermal neutron scattering -- Nuclear data -- Light water; Nuclear energy -- Periodicals; Nuclear engineering -- Periodicals; 621.4805
• DOI: 10.1016/j.anucene.2016.01.036
• Languages: English
• ISSNs: 0306-4549

Abstract

Highlights: We review the existing methodologies for TSL evaluation in liquids. We modify the diffusion model implemented in NJOY/LEAPR to include jump diffusion. The modified model gives good results for light water, comparable to the newest methodologies. Abstract: In this paper we review the existing methodologies for the generation of thermal scattering libraries for liquids from molecular dynamics simulations, either by Fourier transform or developing models in the Gaussian approximation. To overcome the limitations of the Gaussian approximation in the quasielastic range, we present a modification introduced to the LEAPR module of NJOY to include a random jump diffusion model, and a methodology to obtain the required parameters. This methodology is applied to light water with good results.