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 and manufacture nuclear fuel. As HF is often used directly with uranium, correct neutron thermal scattering cross sections are crucial to criticality safety applications. Classical molecular dynamics (CMD) simulat...
| Main Authors: | , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
EDP Sciences
2023-01-01
|
| Series: | EPJ Web of Conferences |
| Online Access: | https://www.epj-conferences.org/articles/epjconf/pdf/2023/10/epjconf_nd2023_17003.pdf |
| _version_ | 1827929700792532992 |
|---|---|
| author | Ahmed Tanvir Fleming N. Colby Hawari Ayman I. |
| author_facet | Ahmed Tanvir Fleming N. Colby Hawari Ayman I. |
| author_sort | Ahmed Tanvir |
| collection | DOAJ |
| description | Anhydrous Hydrogen Fluoride (HF) at high temperatures and pressures is used to process and manufacture nuclear fuel. As HF is often used directly with uranium, correct neutron thermal scattering cross sections are crucial to criticality safety applications. Classical molecular dynamics (CMD) simulation of the flexible HF system was used to create the thermal scattering law (TSL) and cross sections. The initial 2-site model is used in LAMMPS, and it can not capture the H-bond. To correctly represent the H-bond effects, a second, 3-site model was constructed in GROMACS. The 3-site model handled H-bonds by connecting a massless charge to the molecule. Key model parameters were compared to experimental data to verify the approach and models. To get the normalized VACF, the model was compared using hydrogen and fluorine bond length, density, potential energy, and diffusion coefficient. The phonon DOSs for both models were derived from the normalized VACF. DOSs were used to estimate the TSL (S(α,β)) and neutron thermal scattering cross sections for hydrogen in HF. The TSLs were evaluated using the FLASSH code with the Schofield diffusion model. It was observed that the representation of the hydrogen bonding changes the TSL's diffusional contributions. This is represented in the low energy scattering cross section, where intermolecular binding effects shift the cross section. |
| first_indexed | 2024-03-13T06:25:37Z |
| format | Article |
| id | doaj.art-4493feacc1c046baaab056f01a9ee506 |
| institution | Directory Open Access Journal |
| issn | 2100-014X |
| language | English |
| last_indexed | 2024-03-13T06:25:37Z |
| publishDate | 2023-01-01 |
| publisher | EDP Sciences |
| record_format | Article |
| series | EPJ Web of Conferences |
| spelling | doaj.art-4493feacc1c046baaab056f01a9ee5062023-06-09T09:18:03ZengEDP SciencesEPJ Web of Conferences2100-014X2023-01-012841700310.1051/epjconf/202328417003epjconf_nd2023_17003Effects of Hydrogen Bonding on Nuclear Data Development of Liquid Anhydrous HFAhmed Tanvir0Fleming N. Colby1Hawari Ayman I.2Nuclear Reactor Program, Department of Nuclear Engineering, North Carolina State UniversityNuclear Reactor Program, Department of Nuclear Engineering, North Carolina State UniversityNuclear Reactor Program, Department of Nuclear Engineering, North Carolina State UniversityAnhydrous Hydrogen Fluoride (HF) at high temperatures and pressures is used to process and manufacture nuclear fuel. As HF is often used directly with uranium, correct neutron thermal scattering cross sections are crucial to criticality safety applications. Classical molecular dynamics (CMD) simulation of the flexible HF system was used to create the thermal scattering law (TSL) and cross sections. The initial 2-site model is used in LAMMPS, and it can not capture the H-bond. To correctly represent the H-bond effects, a second, 3-site model was constructed in GROMACS. The 3-site model handled H-bonds by connecting a massless charge to the molecule. Key model parameters were compared to experimental data to verify the approach and models. To get the normalized VACF, the model was compared using hydrogen and fluorine bond length, density, potential energy, and diffusion coefficient. The phonon DOSs for both models were derived from the normalized VACF. DOSs were used to estimate the TSL (S(α,β)) and neutron thermal scattering cross sections for hydrogen in HF. The TSLs were evaluated using the FLASSH code with the Schofield diffusion model. It was observed that the representation of the hydrogen bonding changes the TSL's diffusional contributions. This is represented in the low energy scattering cross section, where intermolecular binding effects shift the cross section.https://www.epj-conferences.org/articles/epjconf/pdf/2023/10/epjconf_nd2023_17003.pdf |
| spellingShingle | Ahmed Tanvir Fleming N. Colby Hawari Ayman I. Effects of Hydrogen Bonding on Nuclear Data Development of Liquid Anhydrous HF EPJ Web of Conferences |
| title | Effects of Hydrogen Bonding on Nuclear Data Development of Liquid Anhydrous HF |
| title_full | Effects of Hydrogen Bonding on Nuclear Data Development of Liquid Anhydrous HF |
| title_fullStr | Effects of Hydrogen Bonding on Nuclear Data Development of Liquid Anhydrous HF |
| title_full_unstemmed | Effects of Hydrogen Bonding on Nuclear Data Development of Liquid Anhydrous HF |
| title_short | Effects of Hydrogen Bonding on Nuclear Data Development of Liquid Anhydrous HF |
| title_sort | effects of hydrogen bonding on nuclear data development of liquid anhydrous hf |
| url | https://www.epj-conferences.org/articles/epjconf/pdf/2023/10/epjconf_nd2023_17003.pdf |
| work_keys_str_mv | AT ahmedtanvir effectsofhydrogenbondingonnucleardatadevelopmentofliquidanhydroushf AT flemingncolby effectsofhydrogenbondingonnucleardatadevelopmentofliquidanhydroushf AT hawariaymani effectsofhydrogenbondingonnucleardatadevelopmentofliquidanhydroushf |