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At least 19 records
All sourcesNASA NTRSDOE OSTI
NASA NTRS1979

Ab initio studies of the electronic structure of UF6, UF6/+/, and UF6/-/ using relativistic effective core potentials

The paper presents ab initio calculations performed on the electronic states of UF6, UF6(+), and UF6(-) using a relativistic effective core potential (ECP) for uranium and a nonrelativistic ECP for fluorine. In most of the calculations 56 valence electrons are treated explicitly using a contracted (3s 3p 2d 2f/2s2p) Gaussian basis. It is noted that various ECP's were explored, but all yield an overall charge density of U(+2.4)/F(-0.4)/6. In addition, the bonding in the ground state of UF6 is discussed. SCF and CI calculations on UF6(+) are compared with the experimental photoelectron spectrum and with previous scattered wave calculations. Further, the role of spin-orbit coupling in the states of UF6(+) and UF6(-) is covered. Finally, it is concluded that the calculated electron affinity of UF6 (7.1 eV) is considerably larger than in current experimental estimates, but the relative energies of the states of UF6(-) are in agreement (0.1-0.2 eV) with those of the experiment.

Hay, P. J.↗
NASA NTRS1979

Experimental setup for decomposition of UF6

The rate at which UF6 decomposes into UF5 and UF4 was determined as a function of neutron fluence. To study UF6 decomposition rate, an absorption cell for VUV and the associated VUV spectroscopy system was used to measure UF6 while under irradiation. The cell contains 50 torr of UF6 at room temperature to insure that the UF6 is in a gaseous state. It is shown that by determining the absorption coefficient below 2100A for UF6, above 2100A for F2, and at 4100A for cell degradation, UF6 decomposition can be measured at a neutron flux of 10 to the 12th power/sq cm for 72 continuous hours.

Rowe, M.↗
DOE OSTI2026

Prospects for detecting UF6 hydrolysis intermediates by mass spectrometry, resonance Raman, and NQR spectroscopy

Simulations are performed to consider several spectrometric and spectroscopic candidates for elucidating the mechanism of the hydrolysis of uranium hexafluoride (UF6). This study is among the first to benchmark the def-mTZVP basis sets for actinide-containing molecules, and it is shown to be a suitable basis set for surveying geometrical structures and vibrational spectra when used in conjunction with density functional theory. An experiment is proposed coupling mass spectrometric ion selection with vibrational spectroscopy, and supporting infrared and Raman spectral simulations demonstrate that ionization blue-shifts bands and can change their qualitative features. Ultraviolet resonance Raman is shown to have good prospects for discriminating U–O–U bridged intermediates, evidence for which was observed recently [L. E. McNamara et al., J. Phys. Chem. A 130, 775–786 (2026)]. As a more speculative approach, we also consider the prospect of addressing 233U or 235U nuclei by quadrupole resonance (NQR) spectroscopy for assigning early stage intermediate complexes. In doing so, we provide a first order-of-magnitude estimate for the collision-induced NQR signal for the UF6 dimer, which is of interest for the interpretation of a fast decoherence time observed in liquid-phase nuclear magnetic resonance. Having provided critical insights into the formation and stability of UF6 hydrolysis intermediates in previous studies, this computational spectroscopy survey is expected to help guide and expedite future laboratory campaigns.

Lutz, Jesse J. [Center for Computing Research, San↗
DOE OSTI2024

Monitoring the Reaction Dynamics of UF6 by Cryogenic Layering and FTIR Spectroscopy

Uranium hexafluoride (UF6) is a commonly used material feedstock for uranium enrichment processes. When introduced to water in the atmosphere, it reacts rapidly to form uranyl fluoride (UO2F2). Here, we investigate the UF6 hydrolysis reaction by cryogenically trapping reaction intermediates and characterizing the trapped species by FTIR. The reactant species are sequentially layered onto a diamond substrate held at 10K by a closed cycle liquid helium cryostat. At this temperature, the hydrolysis reaction is not spontaneous and can be catalyzed by the introduction of heat. Upon heating, the reaction moves through several intermediate compounds before proceeding to the final UO2F2 product. Several previously unobserved bands appear while the reaction progresses which may help to elucidate the mechanism behind UF6 hydrolysis.

McNamara, III, Louis E.↗
NASA NTRS1979

Concept for UF6-fueled self-critical DNPL reactor system

An analytical study of a self-critical nuclear pumped laser system concept was performed. The primary emphasis was on a reactor concept which would use gaseous uranium hexafluoride (UF6) as the fissioning material. A reference configuration was selected which has a 3.2 cu m lasing volume as the reactor core. The core is composed of a series of hexagonal graphite tubes which are surrounded by a reflector-moderator composed either of heavy water or beryllium. Laser transitions requiring average fission power densities less than approximately 1 kW/cu cm for excitation are most attractive. Operation at wavelengths greater than approximately 400 nm may be required because of limitations imposed by the opacity of gaseous UF6. Further research directed toward identification of UF6 compatible lasing transitions is required.

Rodgers, R. J.↗
NASA NTRS1980

Argon/UF6 plasma experiments: UF6 regeneration and product analysis

An experimental and analytical investigation was conducted to aid in developing some of the technology necessary for designing a self-critical fissioning uranium plasma core reactors (PCR). This technology is applicable to gaseous uranium hexafluoride nuclear-pumped laser systems. The principal equipment used included 1.2 MW RF induction heater, a d.c. plasma torch, a uranium tetrafluoride feeder system, and batch-type fluorine/UF6 regeneration systems. Overall objectives were to continue to develop and test materials and handling techniques suitable for use with high-temperature, high-pressure, gaseous UF6; and to continue development of complementary diagnostic instrumentation and measurement techniques to characterize the effluent exhaust gases and residue deposited on the test chamber and exhaust system components. Specific objectives include: a development of a batch-type UF6 regeneration system employing pure high-temperature fluorine; development of a ruggedized time-of-flight mass spectrometer and associated data acquisition system capable of making on-line concentration measurements of the volatile effluent exhaust gas species in a high RF environment and corrosive environment of UF6 and related halide compounds.

Roman, W. C.↗
NASA NTRS1975

The UF6 Breeder - A solution to the problems of nuclear power

One of the major advantages of uranium hexafluoride reactors for power generation is the simplified fuel reprocessing scheme which the gaseous fuel makes possible. Critical experiments related to the development of the reactors for electric power generation are discussed along with UF6 breeder reactor studies. Previous energy conversion studies are reported, taking into account gas turbine power plants, thermionic conversion, and MHD conversion. Thermodynamic cycle analyses show that high efficiencies can be achieved using UF6 as the working fluid for Rankine or Brayton cycles without requiring excessive temperatures.

Williams, J. R.↗
NASA NTRS1976

Electron-impact excitation of UF6 at an electron energy of 20 eV in the energy-loss range of 0-10 eV

A technique combining electron impact excitation and optical absorption spectroscopy was applied to UF6. The crucial features of the experiment were that: (1) the electron optics was differentially pumped relative to the scattering chamber and (2) the target UF6 beam was condensed on a liquid nitrogen cold trap placed immediately above the scattering center. Energy loss spectra are presented at an incident electron energy of 20 eV and at scattering angles between 20 and 135 degrees. It is shown that no transitions are found below the first-detected feature at 3.0 eV and an optically forbidden excitation is found at 4.2 eV. A fairly strong optical absorption at 4.8 eV is observed to 'fill-in' at a scattering angle of 20 degrees but is practically absent at higher angles.

Chutjian, A.↗
NASA NTRS1976

Photoabsorption spectrum of UF6 by electron impact

The photoabsorption cross section of UF6 in the wavelength region between 206.7 nm (2.5 eV) and 43.5 nm (28.5 eV) has been derived from the UF6 electron energy loss spectra at a 5-deg scattering angle and at incident electron energies of 75 and 100 eV. The shape of the resulting optical spectrum agrees well with available high-resolution photoabsorption measurements in the 400 nm (3.1 eV) to 200 nm (6.3 eV) region. Below 200 nm, where no photoabsorption data are available, there is strong absorption and appreciable structure present. Absolute values of absorption cross sections have been obtained by normalizing the present relative data to the recently measured photoabsorption value at 225.5 nm.

Srivastava, S. K.↗
NASA NTRS1979

High temperature UF6 RF plasma experiments applicable to uranium plasma core reactors

An investigation was conducted using a 1.2 MW RF induction heater facility to aid in developing the technology necessary for designing a self critical fissioning uranium plasma core reactor. Pure, high temperature uranium hexafluoride (UF6) was injected into an argon fluid mechanically confined, steady state, RF heated plasma while employing different exhaust systems and diagnostic techniques to simulate and investigate some potential characteristics of uranium plasma core nuclear reactors. The development of techniques and equipment for fluid mechanical confinement of RF heated uranium plasmas with a high density of uranium vapor within the plasma, while simultaneously minimizing deposition of uranium and uranium compounds on the test chamber peripheral wall, endwall surfaces, and primary exhaust ducts, is discussed. The material tests and handling techniques suitable for use with high temperature, high pressure, gaseous UF6 are described and the development of complementary diagnostic instrumentation and measurement techniques to characterize the uranium plasma, effluent exhaust gases, and residue deposited on the test chamber and exhaust system components is reported.

Roman, W. C.↗
DOE OSTI2020

Materials Data on UF6 by Materials Project

UF6 is beta Np structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four uranium hexafluoride molecules. U6+ is bonded in an octahedral geometry to six F1- atoms. There are five shorter (2.02 Å) and one longer (2.03 Å) U–F bond lengths. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one U6+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one U6+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one U6+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one U6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on UF6 by Materials Project

UF6 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four uranium hexafluoride molecules. U6+ is bonded in an octahedral geometry to six F1- atoms. There are five shorter (2.02 Å) and one longer (2.03 Å) U–F bond lengths. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one U6+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one U6+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one U6+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one U6+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one U6+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one U6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2025

FY25 Mid-Year Report: FABIA In-Field Laser Absorption Spectroscopy for UF6 Enrichment

From September 2024 through April 2025, the FABIA team has been working towards completing the IAEA requirements for technology transfer of the instrument. The primary tasks in place for this transfer are to complete a validation study using various enrichments of UF6, to finalize the data analysis routines in the FABIA software, and to complete FABIA electrical component compatibility. These topics are expanded in greater detail below. In addition to the tasks, the FABIA team hosted IAEA representatives to observe a live analysis demonstration of the FABIA instrument on February 3, 2025. As a result of this visit, some updates to the tasks were communicated.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
NASA NTRS1975

Beryllium reflected cavity reactor for UF6 critical experiments

Experiments and theoretical studies are being conducted for NASA on critical assemblies with one-meter diam by one-meter long low-density cores surrounded by a thick beryllium reflector. These assemblies make extensive use of existing nuclear propulsion reactor components, facilities, and instrumentation. Due to excessive porosity in the reflector, the initial critical mass was 19 kg U(93.2). Addition of a 17-cm-thick by 89-cm-diam beryllium flux trap in the cavity reduced the critical mass to 7 kg when all the uranium was in the zone just outside the flux trap. A mockup aluminum UF6 container was placed inside the flux trap and fueled with uranium-graphite elements. Fission distributions and reactivity worths of fuel and structural materials are available. These results will be used to guide the design of a prototype plasma core reactor which will test energy removal by optical radiation.

Jarvis, G. A.↗
NASA NTRS1976

Analysis of UF6 breeder reactor power plants

Gaseous UF6 fueled breeder reactor design and technical applications of such concepts are summarized. Special attention was given to application in nuclear power plants and to reactor efficiency and safety factors.

Clement, J. D.↗
NASA NTRS1976

Absolute elastic differential electron scattering cross sections in the intermediate energy region. III - SF6 and UF6

A recently developed technique has been used to measure the ratios of elastic differential electron scattering cross sections (DCS) for SF6 and UF6 to those of He at electron impact energies of 5, 10, 15, 20, 30, 40, 50, 60, and 75 eV and at scattering angles of 20 to 135 deg. In order to obtain the absolute values of DCS from these ratios, He DCS of McConkey and Preston have been employed in the 20 to 90 deg range. At angles in the 90 to 135 deg range the recently determined cross sections of Srivastava and Trajmar have been utilized. From these DCS, elastic integral and momentum transfer cross sections have been obtained.

Srivastava, S. K.↗
NASA NTRS1979

High temperature UF6 and plasma research

Research currently under way on technology for uranium plasma core reactors is reviewed. A feeder system to provide a controlled and steady flow of UF6 at rates up to 5 g/sec and temperatures up to 500 K into rf plasma test chambers operating at pressures of up to 20 atm has been developed. Plasma emission and dye laser absorption measurements have been used to estimate the radial distribution of uranium atom number density within the plasma. X-ray absorption equipment and techniques have also been employed to measure the amount of uranium in the plasma, and dc plasma torch experiments have shown variations in plasma VUV emission with temperature. Analysis of residues deposited on various test-chamber components after plasma tests reveals traces of several uranium oxides, including UO2F2, and various exhaust duct configurations with flow augmentation are under investigation as means of preventing uranium deposition. Other areas of research include off- and on-line exhaust gas diagnostics, and a UF6/Ar injection, separation and recirculation system.

Roman, W. C.↗
NASA NTRS1980

Relativistic scattered wave calculations on UF6

Self-consistent Dirac-Slater multiple scattering calculations are presented for UF6. The results are compared critically to other relativistic calculations, showing that the results of all molecular orbital calculations are in qualitative agreement, as measured by energy levels, population analyses, and spin-orbit splittings. A detailed comparison is made to the relativistic X alpha(RX alpha) method of Wood and Boring, which also uses multiple scattering theory, but incorporates relativistic effects in a more approximate fashion. For the most part, the RX alpha results are in agreement with the present results.

Case, D. A.↗