Molecular Dynamics of Supercritical Water for Nuclear Data Development

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.

ON-THE-FLY INTERPOLATION OF CONTINUOUS TEMPERATURE-DEPENDENT THERMAL NEUTRON SCATTERING DATA IN RMC CODE

Thermal neutron scattering data have an important influence on the high-fidelity neutronics calculation of thermal reactors. Due to the limited storage capabilities of computers, a discrete ACE representation of the secondary neutron energy and angular distribution has been used for Monte Carlo calculation since the early 1980s. The use of this discrete representation does not produce noticeable effects in the integral calculations such as keff eigenvalues, but can produce noticeable deficiencies for differential calculations. A new continuous representation of the thermal neutron scattering data was created in 2006, but was not widely known. Recently, the continuous representation of the thermal neutron scattering ACE data based on ENDF/B-Ⅷ.0 library was officially released and was available for all users. The new representation shows great difference compared with the discrete one. In order to utilize the more physical and rigorous representation data for high fidelity neutronic-thermohydraulic coupling calculation, the on-the-fly treatment capability was proposed and implemented in RMC code. The two-dimensional linear-linear interpolation method was used to calculate the inelastic scattering cross sections and the secondary neutron energies and angles. The on-the-fly treatment capability was tested by a pressurized water reactor assembly. Results show that the on-the-fly treatment capability has high accuracy, and can be used to consider the temperature feedback in the neutronic-thermohydraulic coupling calculations. However, the efficiency of the on-the-fly treatment still need to be improved in the near future.