Light and heavy water dynamic structure factor for neutron transport codes

Farhi, Emmanuel; Ferran, Ghislain; Haeck, Wim; Pellegrini, E.; Calzavara, Y.

doi:10.1080/00223131.2014.984002

Cited by 15 publications

(11 citation statements)

References 31 publications

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“…In this way, MDANSE aims to serve MD simulations of all kinds covering the whole spectrum of systems investigated by TNS. Refs − illustrate the range of applications supported by MDANSE.…”

Section: Introductionmentioning

confidence: 99%

MDANSE: An Interactive Analysis Environment for Molecular Dynamics Simulations

Goret

Aoun

Pellegrini

2017

J. Chem. Inf. Model.

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The MDANSE software-Molecular Dynamics Analysis of Neutron Scattering Experiments-is presented. It is an interactive application for postprocessing molecular dynamics (MD) simulations. Given the widespread use of MD simulations in material and biomolecular sciences to get a better insight for experimental techniques such as thermal neutron scattering (TNS), the development of MDANSE has focused on providing a user-friendly, interactive, graphical user interface for analyzing many trajectories in the same session and running several analyses simultaneously independently of the interface. This first version of MDANSE already proposes a broad range of analyses, and the application has been designed to facilitate the introduction of new analyses in the framework. All this makes MDANSE a valuable tool for extracting useful information from trajectories resulting from a wide range of MD codes.

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Section: Introductionmentioning

confidence: 99%

MDANSE: An Interactive Analysis Environment for Molecular Dynamics Simulations

Goret

Aoun

Pellegrini

2017

J. Chem. Inf. Model.

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“…Heavy water is a very important substance for cooling and energy conduction in nuclear power engineering and has a striking biological effect different from the light water (H 2 O) [17,18,19]. Though many features have been explored for light water and heavy water [3,5,20,21,22], no attention, to our knowledge, has yet been paid to the TEF heating effects on heavy water solution. It is the aim of this work to explore the heating effects on heavy water solution induced by the rotational resonance.…”

Section: Introductionmentioning

confidence: 99%

The resonant heating of heavy water solutions under the terahertz pulse irradiation

Yang

Huang²,

Wei

et al. 2017

Journal of Molecular Liquids

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The heating effect of terahertz pulse with various frequencies and intensities on the heavy water solution is investigated using the molecular dynamics simulation. Resonant absorptions are found for both heavy water and light water, but at a different resonant frequency which is about 16 THz for heavy water and 21 THz for light water. This resonant phenomenon can be explained perfectly by the collective rotational modes that may release water molecules from hydrogen bonding. The findings not only illustrate the heating mechanism of heavy water solution under the terahertz pulse irradiation, but also demonstrate a novel difference between light water and heavy water that could have potential applications.

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“…both wavelengths (i.e. the incoming wavelength and 1.8 A ˚) cover the same physical features and are not limited by the available exit angles, our choice of exponent is supported by the k/k 0 term as given by Farhi et al (2015). This assumption is also supported by the fact that the monochromatic collision kernel for low incoming energies (Ritenour et al, 1990) is effectively governed by a single scattering event.…”

Section: Water and Plexiglass Scatteringmentioning

confidence: 85%

Multiple scattering and resolution effects in small-angle neutron scattering experiments calculated and corrected by the software package MuScatt

Jaksch¹,

Pipich²,

Frielinghaus³

2021

J Appl Crystallogr

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This article deals with multiple scattering effects that are important for the method of small-angle neutron scattering (SANS). It considers three channels for the coherent elastic, the incoherent elastic and the incoherent inelastic scattering processes. The first channel contains the desired information on the experiment. Its multiple scattering effects can be desmeared, as shown in the later sections of the article. The other two channels display a nearly constant background as a function of the scattering angle. The incoherent elastic scattering is treated by the theory of Chandrasekhar, allowing for multiple scattering even at large scattering angles. The transfer to a single representative thermalized wavelength by the inelastic scattering – as a simplification – is assumed to happen by a single scattering event. Once the transition to this altered wavelength has happened, further incoherent multiple scattering is considered. The first part of the paper deals with the multiple scattering effects of light water. In the later part of the article, deconvolution algorithms for multiple scattering and instrumental resolution of the elastic coherent signal as implemented in the program MuScatt are described. All of these considerations are interesting for both reactor-based instruments with velocity selectors and time-of-flight SANS instruments and may improve the reliability of the data treatment.

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Light and heavy water dynamic structure factor for neutron transport codes

Cited by 15 publications

References 31 publications

MDANSE: An Interactive Analysis Environment for Molecular Dynamics Simulations

MDANSE: An Interactive Analysis Environment for Molecular Dynamics Simulations

The resonant heating of heavy water solutions under the terahertz pulse irradiation

Multiple scattering and resolution effects in small-angle neutron scattering experiments calculated and corrected by the software package MuScatt

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