scholarly journals New Thermal Neutron Scattering Kernels for Light and Heavy Water Based on Molecular Dynamics Simulations

2014 ◽  
Vol 60 ◽  
pp. 300-309 ◽  
Author(s):  
J.I. Márquez Damián ◽  
J.R. Granada ◽  
D.C. Malaspina
Keyword(s):  
Molecular Dynamics ◽  
Neutron Scattering ◽  
Thermal Neutron ◽  
Molecular Dynamics Simulations ◽  
Heavy Water ◽  
Water Based ◽  
Thermal Neutron Scattering ◽  
Dynamics Simulations

Molecular Dynamics of Supercritical Water for Nuclear Data Development

2021 ◽  
Author(s):  
Kathryn Hartling ◽  
Gang Li ◽  
Ghaouti Bentoumi ◽  
Zahra Yamani
Keyword(s):  
Molecular Dynamics ◽  
Neutron Scattering ◽  
Thermal Neutron ◽  
Supercritical Water ◽  
Nuclear Data ◽  
Operating Conditions ◽  
Supercritical Regime ◽  
Light Water ◽  
Thermal Neutron Scattering ◽  
Dynamics Simulations

Abstract The Canadian supercritical water-cooled reactor (SCWR) was selected as one of the Generation-IV International Forum initiatives for reactor design. It uses supercritical light water as a coolant under operating conditions of 250 bar and 623-898 K. However, the simulation codes used to assess the performance and safety of such a design depend upon the accuracy of available nuclear data parametrizations, which currently do not include models of light water in the supercritical regime. In this paper, we present a study of supercritical water (SCW) through molecular dynamics simulations. Flexible variants of the TIP4P/2005 and SPC models for H2O are assessed to determine their ability to reproduce experimental measurements of SCW properties, and their suitability for the future development of nuclear data parametrizations for thermal neutron scattering from SCW. Planned experiments measuring thermal neutron scattering from SCW to inform nuclear data development are also summarized.

Diffusion Behavior of Methanol Molecules Confined in Cross-Linked Phenolic Resins Studied Using Neutron Scattering and Molecular Dynamics Simulations

2018 ◽  
Vol 51 (16) ◽  
pp. 6334-6343 ◽  
Author(s):  
Yasuyuki Shudo ◽  
Atsushi Izumi ◽  
Katsumi Hagita ◽  
Takeshi Yamada ◽  
Kaoru Shibata ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Neutron Scattering ◽  
Molecular Dynamics Simulations ◽  
Phenolic Resins ◽  
Diffusion Behavior ◽  
Dynamics Simulations

scholarly journals Combining molecular dynamics simulations with small-angle X-ray and neutron scattering data to study multi-domain proteins in solution

2020 ◽  
Vol 16 (4) ◽  
pp. e1007870 ◽  
Author(s):  
Andreas Haahr Larsen ◽  
Yong Wang ◽  
Sandro Bottaro ◽  
Sergei Grudinin ◽  
Lise Arleth ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Neutron Scattering ◽  
Molecular Dynamics Simulations ◽  
Small Angle ◽  
Scattering Data ◽  
X Ray ◽  
Dynamics Simulations
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