scholarly journals Thermal neutron scattering law calculations using ab initio molecular dynamics

2017 ◽  
Vol 146 ◽  
pp. 13002 ◽  
Author(s):  
Jonathan Wormald ◽  
Ayman I. Hawari
Keyword(s):  
Molecular Dynamics ◽  
Neutron Scattering ◽  
Ab Initio ◽  
Thermal Neutron ◽  
Ab Initio Molecular Dynamics ◽  
Thermal Neutron Scattering

Local order in liquid potassium-antimony alloys studied by neutron scattering and ab initio molecular dynamics

1998 ◽  
Vol 43 (5) ◽  
pp. 539-545 ◽  
Author(s):  
C Bergman ◽  
K Seifert-Lorenz ◽  
M. V Coulet ◽  
R Céolin ◽  
R Bellissent ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Neutron Scattering ◽  
Ab Initio ◽  
Ab Initio Molecular Dynamics ◽  
Local Order ◽  
Antimony Alloys

scholarly journals Calcium ions in aqueous solutions: Accurate force field description aided by ab initio molecular dynamics and neutron scattering

2018 ◽  
Vol 148 (22) ◽  
pp. 222813 ◽  
Author(s):  
Tomas Martinek ◽  
Elise Duboué-Dijon ◽  
Štěpán Timr ◽  
Philip E. Mason ◽  
Katarina Baxová ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Aqueous Solutions ◽  
Force Field ◽  
Neutron Scattering ◽  
Ab Initio ◽  
Calcium Ions ◽  
Ab Initio Molecular Dynamics

scholarly journals Stoichiometric Tuning of Lattice Flexibility and Na Diffusion in NaAlSiO4: Quasielastic Neutron Scattering Experiment and Ab-initio Molecular Dynamics Simulations

2021 ◽  
Author(s):  
Mayanak K. Gupta ◽  
Ranjan Mittal ◽  
Sajan Kumar ◽  
Baltej Singh Gill ◽  
Niina H. Jalarvo ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Neutron Scattering ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Ab Initio Molecular Dynamics ◽  
Scattering Experiment ◽  
Neutron Scattering Experiment ◽  
Quasielastic Neutron ◽  
Quasielastic Neutron Scattering ◽  
Dynamics Simulations

We have performed quasielastic neutron scattering (QENS) experiments up to 1243 K and ab-initio molecular dynamics (AIMD) simulations to investigate the Na diffusion in various phases of NaAlSiO4 (NASO), namely,...

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.

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