Effects of Hydrogen Bonding on Nuclear Data Development of Liquid Anhydrous HF

Anhydrous Hydrogen Fluoride (HF) at high temperatures and pressures is used to process manufacture nuclear fuel. As HF often directly with uranium, correct neutron thermal scattering cross sections are crucial criticality safety applications. Classical molecular dynamics (CMD) simulation of the flexible system was create law (TSL) sections. The initial 2-site model in LAMMPS, it can not capture H-bond. To correctly represent H-bond effects, a second, 3-site constructed GROMACS. handled H-bonds by connecting massless charge molecule. Key parameters were compared experimental data verify approach models. get normalized VACF, using hydrogen fluorine bond length, density, potential energy, diffusion coefficient. phonon DOSs for both models derived from VACF. estimate TSL ( S α , β )) HF. TSLs evaluated FLASSH code Schofield model. It observed that representation bonding changes TSL's diffusional contributions. This represented low energy section, where intermolecular binding effects shift section.