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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 181 records · Page 10
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

TOI-1231 b: A Temperate, Neptune-sized Planet Transiting the Nearby M3 Dwarf NLTT 24399

We report the discovery of a transiting, temperate, Neptune-sized exoplanet orbiting the nearby (d = 27.5 pc), M3V star TOI-1231 (NLTT 24399, L 248-27, 2MASS J10265947-5228099). The planet was detected using photometric data from the Transiting Exoplanet Survey Satellite and followed up with observations from the Las Cumbres Observatory and the Antarctica Search for Transiting ExoPlanets program. Combining the photometric data sets, we find that the newly discovered planet has a radius of 3.65{sub −0.15}{sup +0.16} R{sub ⊕} and an orbital period of 24.246 days. Radial velocity measurements obtained with the Planet Finder Spectrograph on the Magellan Clay telescope confirm the existence of the planet and lead to a mass measurement of 15.5 ± 3.3 M {sub ⊕}. With an equilibrium temperature of just 330 K, TOI-1231 b is one of the coolest small planets accessible for atmospheric studies thus far, and its host star’s bright near-infrared brightness (J = 8.88, K {sub s} = 8.07) makes it an exciting target for the Hubble Space Telescope and the James Webb Space Telescope. Future atmospheric observations would enable the first comparative planetology efforts in the 250–350 K temperature regime via comparisons with K2-18 b. Furthermore, TOI-1231's high systemic radial velocity (70.5 km s{sup −1}) may allow for the detection of low-velocity hydrogen atoms escaping the planet by Doppler, shifting the H i Lyα stellar emission away from the geocoronal and interstellar medium absorption features.

47 OTHER INSTRUMENTATION↗
DOE OSTI2020

The Hubble Space Telescope PanCET Program: An Optical to Infrared Transmission Spectrum of HAT-P-32Ab

We present a 0.3−5 μm transmission spectrum of the hot Jupiter HAT-P-32Ab observed with the Space Telescope Imaging Spectrograph and Wide Field Camera 3 instruments mounted on the Hubble Space Telescope, combined with Spitzer Infrared Array Camera photometry. The spectrum is composed of 51 spectrophotometric bins with widths ranging between 150 and 400 Å, measured to a median precision of 215 ppm. Comparisons of the observed transmission spectrum to a grid of 1D radiative-convective equilibrium models indicate the presence of clouds/hazes, consistent with previous transit observations and secondary eclipse measurements. To provide more robust constraints on the planet’s atmospheric properties, we perform the first full optical to infrared retrieval analysis for this planet. The retrieved spectrum is consistent with a limb temperature of 1248{sub −92}{sup +92} K, a thick cloud deck, enhanced Rayleigh scattering, and ∼10× solar H{sub 2}O abundance. We find log(Z/Z {sub ⊙}) = 2.41{sub −0.07}{sup +0.06}, and compare this measurement with the mass–metallicity relation derived for the solar system.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

FIRST NuSTAR OBSERVATIONS OF MRK 501 WITHIN A RADIO TO TeV MULTI-INSTRUMENT CAMPAIGN

We report on simultaneous broadband observations of the TeV-emitting blazar Markarian 501 between 2013 April 1 and August 10, including the first detailed characterization of the synchrotron peak with Swift and NuSTAR. During the campaign, the nearby BL Lac object was observed in both a quiescent and an elevated state. The broadband campaign includes observations with NuSTAR, MAGIC, VERITAS, the Fermi Large Area Telescope, Swift X-ray Telescope and UV Optical Telescope, various ground-based optical instruments, including the GASP-WEBT program, as well as radio observations by OVRO, Metsähovi, and the F-Gamma consortium. Some of the MAGIC observations were affected by a sand layer from the Saharan desert, and had to be corrected using event-by-event corrections derived with a Light Detection and Ranging (LIDAR) facility. This is the first time that LIDAR information is used to produce a physics result with Cherenkov Telescope data taken during adverse atmospheric conditions, and hence sets a precedent for the current and future ground-based gamma-ray instruments. The NuSTAR instrument provides unprecedented sensitivity in hard X-rays, showing the source to display a spectral energy distribution (SED) between 3 and 79 keV consistent with a log-parabolic spectrum and hard X-ray variability on hour timescales. None (of the four extended NuSTAR observations) show evidence of the onset of inverse-Compton emission at hard X-ray energies. We apply a single-zone equilibrium synchrotron self-Compton (SSC) model to five simultaneous broadband SEDs. We find that the SSC model can reproduce the observed broadband states through a decrease in the magnetic field strength coinciding with an increase in the luminosity and hardness of the relativistic leptons responsible for the high-energy emission.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2019

Probing direct carbon-carbon acylation of furans and long-chain acids over H-ZSM-5

The acylation of furan and 2-methylfuran (2-MF) with acetic acid (AA) and 1-hexanoic acid (HA) was studied over an H-ZSM-5 catalyst. Temperature-programmed desorption (TPD) measurements showed evidence that AA adsorbs strongly at Brønsted sites, with reaction to CO 2 and acetone beginning at 523 K, while both furan and 2-MF oligomerize upon adsorption at room temperature. Steady-state, flow-reactor measurements demonstrate that selectivities for the acylation reactions can approach 100% below 523 K when reactions are operated in excess organic acids, with maximum conversion limited by equilibrium. Coking becomes important when the reaction is operated in excess furan or 2-MF and at high reactant concentrations, while ketonization products are observed when the reaction is performed above 523 K. Lastly, potential uses for the reactions are discussed.

1-Hexanoic Acid↗
DOE OSTI2016

Engineering Design of Advanced H 2 – CO 2 Pd and Pd/Alloy Composite Membrane Separations and Process Intensification

The integrated gasification combined cycle (IGCC) process is a way to co-produce synthesis gas, electricity, hydrogen, fuels and chemicals from coal and coal/biomass-mix in an environmentally responsible manner. The production of hydrogen via the water-gas shift (WGS) reaction is a key part of this process. Pd and Pd/Alloy-based catalytic membrane reactors used in the WGS process could significantly improve the efficiency of the IGCC process with a great potential for process intensification. Membrane reactors enable reaction, separation and product concentration to take place in a single unit operation, leading to conversion levels beyond thermodynamic equilibrium due to the continuous removal of H 2 . Worcester Polytechnic Institute (WPI) has developed composite Pd and Pd/alloy composite hydrogen separation membranes with high H 2 flux, excellent selectivity and long-term durability for this membrane reactor process. WPI membranes used in a natural gas reforming operation were stable for over 6,000 hours (>8 months) at 500°C and 40 bar. Under the DOE Hydrogen Pathway Program (DE-FC-26-07NT43058) Pd membranes prepared by WPI exceed the DOE 2015 targets for H 2 flux, selectivity and stability. Furthermore, the scalability of the WPI technology has been shown to be relatively easy, and composite Pd/Cu and Pd/Au alloy membranes have been shown to be sulfur resistant and permeance recoverable.

42 ENGINEERING↗
DOE OSTI2018

Multi-Physics Simulations for Molten Salt Reactor Evaluation: Chemistry Modeling and Database Development

To aid in design and licensing of molten salt reactors, a framework integrating the complex interaction of reactor neutronics, thermal hydraulics, and chemistry is being developed within the Department of Energy Advanced Reactor Technology Program’s Molten Salt Reactor (MSR) campaign. The challenges of integrating thermochemical and thermophysical behavior into a multi-physics reactor simulations include the following: (1) population of data needed for refinement of current models and development of nonexistent models through experimental measurements, first principles calculations, and development of a machine learning approach (2) thermochemical and thermophysical model development, (3) further development of Thermochimica, an open-source efficient equilibrium solver used to link thermochemical models to the multi-physics code, (4) a framework for integrating kinetic phenomena: nucleation, precipitation, mass/heat transport, and corrosion models, and (5) a computational environment to efficiently utilize the data and models within a multi-physics modeling tool. These challenges are being addressed through a collaboration among Oak Ridge National Laboratory, Argonne National Laboratory, the University of South Carolina, and the University of Ontario Institute of Technology.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2024

AdvEP

AdvEP is a code repository which contains PyTorch implementations of various adversarial attacks on a deep neural network trained with Equilibrium Propagation (EP), which is a neuromorphic learning framework. AdvEP allows for the training, testing, and conducting white/black-box attacks of EP models on a wide variety of applications and datasets. AdvEP is based on the open-source code https://github.com/Laborieux-Axel/Equilibrium-Propagation which was developed to train energy models. AdvEP was created by modifying the original code to perform and test against adversarial attacks. AdvEP was developed in Python, a high-level programming language that takes advantage of the Python ecosystem of high-quality open-source packages for machine learning. AdvEP interfaces heavily with the open-source PyTorch Python package as well as the open-source Adversarial Robustness Toolbox (ART) package.

Mansingh, Siddarth↗
DOE OSTI2020

Geochemical Changes in Response to CO 2 Injection in a CO 2 -EOR Complex in Northern Michigan (Volume II.1)

The Midwest Regional Carbon Sequestration Partnership (MRCSP) was founded in 2003 as part of the U.S. Department of Energy’s (DOE’s) Regional Carbon Sequestration Partnership initiative. Since its founding, MRCSP has made significant strides toward making CCUS a viable option for states in the region. The public/private consortium, funded through the DOE Regional Carbon Sequestration Initiative, brings together nearly 40 industry partners and 10 states. Battelle, as the project lead, oversees research, development and operations and coordinates activities among the partners. The incremental, phased approach has built a valuable knowledge base for the industry and paved the way for commercial-scale adoption of CCUS technologies. From 2008 to 2020, MRCSP Phase III focused on the development of large-scale injection projects. This report is part of a series of reports prepared under the Midwestern Regional Carbon Sequestration Partnership (MRCSP) Phase III (Development Phase). These reports summarize and detail the findings of the work conducted under the Phase III project. The report describes the geochemical monitoring program under MRCSP to use stable and radiogenic isotope geochemistry in concert with analysis of general geochemical parameters of fluids and gases and analysis of core samples to determine geochemical processes occurring in the reef structure because of CO 2 injection. Specifically, brine and gas samples were collected and analyzed to determine changes occurring between reefs prior to and following CO 2 injection. The analytical results for general geochemical parameters were modeled with chemical equilibrium models to determine if the injection of CO 2 resulted in the mineral dissolution or precipitation. Finally, core samples were collected and analyzed to determine if there was evidence of dissolution features or mineral precipitation.

01 COAL, LIGNITE, AND PEAT↗
DOE OSTI2025

Quantum simulation of charge and exciton transfer in multi-mode models using engineered reservoirs

Quantum simulation enables studies of open-system dynamics in non-perturbative regimes by programming electronic, vibrational, and environmental interactions on comparable energy scales. Trapped ions offer this capability, combining spins, phonons, and tunable dissipation on one platform. We demonstrate an open-system quantum simulation of charge and exciton transfer in a multi-mode linear vibronic coupling model. Using tailored spin-phonon interactions with reservoir engineering, we emulate a system with two dissipative vibrational modes coupled to donor and acceptor sites and track its non-equilibrium dynamics. We continuously tune the system from the charge transfer regime to the vibrationally assisted exciton transfer regime and find that degenerate modes enhance transfer rates at large energy gaps, while non-degenerate modes activate pathways that reduce the energy-gap dependence. Thus, the presence of one additional vibration introduces interfering pathways and reshapes non-perturbative excitation transfer. Our results establish a scalable, hardware-efficient route to simulate vibronic processes with engineered environments.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2015

3D toroidal physics: Testing the boundaries of symmetry breaking

Toroidal symmetry is an important concept for plasma confinement; it allows the existence of nested flux surface MHD equilibria and conserved invariants for particle motion. However, perfect symmetry is unachievable in realistic toroidal plasma devices. For example, tokamaks have toroidal ripple due to discrete field coils, optimized stellarators do not achieve exact quasi-symmetry, the plasma itself continually seeks lower energy states through helical 3D deformations, and reactors will likely have non-uniform distributions of ferritic steel near the plasma. Also, some level of designed-in 3D magnetic field structure is now anticipated for most concepts in order to provide the plasma control needed for a stable, steady-state fusion reactor. Such planned 3D field structures can take many forms, ranging from tokamaks with weak 3D edge localized mode suppression fields to stellarators with more dominant 3D field structures. This motivates the development of physics models that are applicable across the full range of 3D devices. Ultimately, the questions of how much symmetry breaking can be tolerated and how to optimize its design must be addressed for all fusion concepts. A closely coupled program of simulation, experimental validation, and design optimization is required to determine what forms and amplitudes of 3D shaping and symmetry breaking will be compatible with the requirements of future fusion reactors.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2018

The General Atomics Center for Magnetohydrodynamic Modeling (CEMM) Final Report

The Center for Extended Magnetohydrodynamic Modeling (CEMM) is built around the further development, verification, validation, and other application of two major extended magnetohydrodynamics (MHD) codes NIMROD and M3D-C1. The General Atomics (GA) CEMM Program focuses on three main research areas: extension of the M3D-C1 MHD code plasma response calculations to new regimes, coupling of the DK4D drift kinetic equation solver to a temperature evolution equation, and simulations of disruption mitigation for unstable plasmas with pre-existing magnetic islands using massive gas injection (MGI) with the NIMROD MHD code. A systematic scan of the zero-crossing of the rotation profile in a DIII-D ITER-similar shape equilibrium using linear, time-independent modeling with M3D-C1 was performed. A new Python utility, autoC1, has been developed to automate the running of M3D-C1 for linear simulations. A number of ELM suppression experiments were analyzed including a validation and cross-code verification with the MARS-F MHD code of magnetic signal phase shifts across ELM-suppression bifurcations. A linearized, time-dependent temperature equation was tightly coupled to the electron and ion drift-kinetic equations (DKEs) in the DK4D drift-kinetic equation solver. Various explicit and implicit implementations were attempted, but all methods proved numerically unstable, even with the addition of numerical dissipation. Several simulations were completed investigating the effects of pre-existing islands on disruption mitigation by MGI in DIII-D using NIMROD.

3D MHD Simulation↗
DOE OSTI2017

Considerations and Lessons Learned from the Use of Gamma Spectroscopy Systems at FUSRAP Project Sites - 17459

This paper will discuss the application of gamma spectroscopy systems for analysis of environmental media samples for parents and daughter progeny of the Natural Uranium and Thorium Decay Series radionuclides. The concentrations and relative ratios of naturally occurring isotopes are used to confirm the presence of FUSRAP-related wastes and for understanding the associated potential dose and health risks. Focus will be given to lessons learned from the set-up and operation of onsite gamma spectroscopy laboratories used to provide stakeholders with defensible and timely results to support FUSRAP site investigations and remediation including adaptive survey design implementation, physical remediation and waste transport, and confirmatory final status survey activities. This paper focuses on the potential impacts to gamma spectroscopy measurement accuracy from the following: - Bias caused by sample matrix effects as well as use of different library reference values between performance evaluation study providers and testing laboratories; - Use of calibration sources with limited energy ranges, and; - Selection of available alternative isotopic decay reference data for the input of line energies and their intensities. These lessons learned include discussing how inter-laboratory measurement differences from blind performance evaluation samples are affected by the manufacturer's measurement method, including equilibrium assumptions; the isotope decay information source library used by the study provider and participating laboratories; and calibration source geometry/density variances from actual sample conditions. Any of these factors can significantly impact the accuracy of reported results data. Deepening the reader's understanding of the various factors that impact the accuracy, interpretation, and overall usability of gamma spectroscopy results data from laboratories will help ensure defensible decision-making and cost-effective mission implementation within FUSRAP and similar remediation programs. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2019

RCCS Testing with the Water-based NSTF: Year-1 Single-Phase Results

Under support from the Department of Energy (DOE) and the Office of Advanced Reactor Technologies (ART), a large scale test facility has been constructed to generate validation data for passive decay heat removal systems of advanced reactors. Located at Argonne National Laboratory, the Natural convection Shutdown heat removal Test Facility (NSTF) reflects key features of a ½ scale, water-based, Reactor Cavity Cooling System (RCCS). This report serves as a summary of the single-phase testing results obtained during the programs first year of matrix testing. An introduction to the high-level program objectives is first presented, followed by a brief summary of facility design, instrumentation, and control systems. Details of the NQA-1 driven test method are included, which govern the programs quality assurance requirements and provide a background for the testing strategy and procedures. Checkout activities, including verification of gross system mass and energy balances, heat loss quantification, and isothermal facility characterization, were performed early in the first year and results presented in this report. These tests have identified relevant facility characteristics such as K-factors, frictional pressure losses, parasitic heat loss rates, and transient heating response. Results are then presented from four accepted matrix tests where the facility established a steady-state, single-phase mode of flow operation. All matrix tests were performed with an identical top-level procedure: first initiating a heater power ramp to target levels, and then holding power levels constant until the facilities structural members and network piping reached thermal equilibrium. Upon obtaining stable thermal and hydraulic conditions, active cooling was initiated off of the bulk storage tank to maintain constant riser inlet temperatures of 30°C. This steady-state period was then held for a minimum required duration, at which point the heaters were ramped down and test concluded. The two baseline tests completed reflect conditions prototypic to the full scale plant at both normal operation, and design basis Depressurized Loss of Forced Cooling (DLOFC) conditions. These parameters are defined by full RCCS decay heat loads of 1.4 MWt and 2.1 MWt, which translate to NSTF scale thermal power levels of 34.4 kWt and 51.6 kWt, respectively. Two additional tests were also conducted, which repeated baseline cases but included modification by single parameter variations in decay heat load, or heater power, at 700 kWt, and 2.8 MWt. Finally, a scoping test was performed to demonstrate the facilities ability to operate in a two-phase mode of operation. The facility successfully operated for a 3-hour period at this mode, reaching peak inventory temperatures of 105°C and condensing approximately 50 gallons of boil-off inventory. The testing parameters for this demonstration were based off the design basis DLOFC condition, and will be the reference for new baseline cases as the program moves forward with two-phase matrix testing.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2016

Economic Analysis of Complex Nuclear Fuel Cycles with NE-COST

The purpose of this work is to present a new methodology, and associated computational tools, developed within the U.S. Department of Energy (U.S. DOE) Fuel Cycle Option Campaign to quantify the economic performance of complex nuclear fuel cycles. The levelized electricity cost at the busbar is generally chosen to quantify and compare the economic performance of different baseload generating technologies, including of nuclear: it is the cost of electricity which renders the risk-adjusted discounted net present value of the investment cash flow equal to zero. The work presented here is focused on the calculation of the levelized cost of electricity of fuel cycles at mass balance equilibrium, which is termed LCAE (Levelized Cost of Electricity at Equilibrium). To alleviate the computational issues associated with the calculation of the LCAE for complex fuel cycles, a novel approach has been developed, which has been called the “island approach” because of its logical structure: a generic complex fuel cycle is subdivided into subsets of fuel cycle facilities, called islands, each containing one and only one type of reactor or blanket and an arbitrary number of fuel cycle facilities. A nuclear economic software tool, NE-COST, written in the commercial programming software MATLAB®, has been developed to calculate the LCAE of complex fuel cycles with the “island” computational approach. NE-COST has also been developed with the capability to handle uncertainty: the input parameters (both unit costs and fuel cycle characteristics) can have uncertainty distributions associated with them, and the output can be computed in terms of probability density functions of the LCAE. In this paper NE-COST will be used to quantify, as examples, the economic performance of (1) current Light Water Reactors (LWR) once-through systems; (2) continuous plutonium recycling in Fast Reactors (FR) with driver and blanket; (3) Recycling of plutonium bred in FR into LWR. For each fuel cycle, the contributions to the total LCAE of the main cost components will be identified.

Fuel Cycles↗
DOE OSTI2020

Morphology of Vapor-Deposited Acetonitrile Films

Crystalline acetonitrile has two polymorphs, a high temperature (HT) phase that is stable between 217 K and its melting point at 229 K, and a low temperature (LT) phase that is stable below 217 K. Solid acetonitrile films can be prepared by vapor deposition in an ultra-high vacuum chamber. To prevent sublimation of the film temperatures are often kept below 150 K. While the LT phase is thermodynamically favored at these low temperatures, such preparation usually results in the formation of the metastable HT polymorph. In this work we use reflection adsorption infrared spectroscopy (RAIRS) and temperature programmed desorption (TPD) experiments to investigate the effects of the deposition temperature and underlying substrate on the morphology of acetonitrile films prepared with molecular beam deposition. We obtained the elusive LT phase when dosing at 120 K on a graphene substrate and on a crystalline decane layer. Dosing acetonitrile on other surfaces produced the HT phase, as did annealing of amorphous films. We used TPD experiments to determine the Gibbs energy difference between the HT and LT phases. Our ΔG values agree with extrapolation of equilibrium calorimetry data. Furthermore, we also observed that acetonitrile films were amorphous when dosed at temperatures ≤ 60 K, and porous for temperatures ≤ 50 K.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Preliminary Design of a New Pulsed-Neutron Die--Away Experiments with Absorbers (IER-552 CED-1)

This report presents the preliminary design (CED-1) of IER-552, pulsed-neutron die-away (PNDA) experiments with absorbers, to be conducted by Lawrence Livermore National Laboratory (LLNL). The goal of the PNDA experiments with absorbing materials is to produce high-quality, low-cost integral benchmarks that can be used to validate cross sections that are high priority nuclear data for the Department of Energy’s Nuclear Criticality Safety Program (NCSP). PNDA experiments can be used to generate nuclear data validation benchmarks quickly and cheaply, as they do not require fissile material or a nuclear facility to conduct them. The original PNDA experiments were set up at LLNL under IER-501. Extending the PNDA experiments to include absorbing materials leverages existing facilities and resources at LLNL to validate cross sections, with a basic experiment design that uses a neutron generator to impinge a short, mono-energetic neutron pulse on a poisoned, moderating target sample. The neutron pulse lasts 100 µs, after which the neutron population in the sample reaches thermal equilibrium and later spatial equilibrium. In this fully equilibrized state, the neutron population has a characteristic decay-time eigenvalue. The eigenvalue can be used as an integral parameter to validate nuclear data involved with neutron scattering and absorption. Two observables can be measured: the neutron population and the population of secondary γ-rays produced by inelastic and capture reactions. This report explores the feasibility of both approaches. For γ-ray measurements, this allows for direct measurement of reactions of interest for validation. During the neutron burst time, inelastic (prompt) γ-rays dominate, and these data can be isolated for validation of neutron inelastic scattering data. After the pulse ends, neutron capture (delayed) γ-rays dominate and are produced by many reaction channels as neutrons slow down to thermal energies. Two sets of γ-ray spectra (inelastic, capture) can be produced for validation. Additionally, the time-dependent decay of the capture γ-ray population when the neutron population is thermalized and in its fundamental mode can be used for validation. Two experiments can be imagined where pulsed neutrons are used to validate the nuclear data of absorbing materials. The first integrates well into the existing PNDA testbed at LLNL. The absorber material would be introduced into a moderating target and the same neutron generator, neutron detectors, electronics, and shielding box used for IER-501 would be employed. From the same experimental setup, many absorbing materials can be validated by simply changing the neutron poison in the moderator. The only significant modification would be the introduction of a γ-ray detector. Such an experiment would primarily serve to validate nuclear data in the thermal energy range. The second kind of experiment would validate the fast and epithermal energy range. It would involve pulsing neutron into a bare assembly of the absorber material and measuring the die-away of neutrons. The fast leakage of such an assembly requires nanosecond neutron-generator pulse widths and fast detectors/electronics that could measure ~200 ns die-away curves. This kind of experiment would ideally be performed at a cyclotron, like that available at Lawrence Berkeley National Laboratory.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

Effect of Impurity Atoms on Thermonuclear Yield

The presence of impurity atoms in an inertial confinement fusion (ICF) implosion can greatly affect the burning of the thermonuclear fuel. This is a serious concern for attaining ignition as high atomic number atoms, such as carbon, can mix into the hot spot and reach the deuterium–tritium (DT) fuel, absorb energy from the implosion, and radiate away that energy. The temperature of the DT fuel drops and reduces the reactivity of the fuel resulting in lower thermonuclear yield. Fuel impurities can also be a useful diagnostic as when higher-Z atoms, such as Ar, Kr, and Xe, are purposefully mixed into the fuel. From the spectra emitted by these atoms, the temperature and density of the fuel can be deduced. The long history of using such tracer atoms by the national ICF program shows the great advances in experimental technique, diagnostic instruments, and atomic-physics modeling over the past 50 years. A particular set of experiments, the “High-Z” campaign, is reviewed in depth as this was the most systematic study of tracer element composition and quantity ever reported. Difficulties in interpreting the results of those experiments due to the limited code capabilities at that time are discussed. A main concern for the High-Z campaign was the then current state of non-Local Thermodynamic Equilibrium (nLTE) atomic physics models. The present state of nLTE modeling and its implementation in Los Alamos’s multi-physics codes is discussed in this report. To further the understanding of the complex interaction of high-Z atoms in the gas, a survey of relevant existing experimental platforms at the National Ignition Facility (NIF) and the Omega Laser Facility are presented along with the current state of pertinent diagnostics at NIF and Omega. This review concludes with a discussion of the trade-off available between temperature and volume of the imploded ICF capsule with the goal of maximizing the total yield.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2019

Molecular Simulation of the Catalytic Regeneration of n BuLi through a Hydrometalation Route

Efficient regeneration of organolithium compounds is a challenging aspect in the process of novel organometathetical catalytic cycles. A new method for Mg production from seawater has been proposed that capitalizes on the rich chemistry of Grignard reagents. Based on a 3-step catalytic cycle with Cp2MClL catalyst (M=Ti, Zr and L select organic ligands), it requires the regeneration of nBuLi. The potential of the proposed approach is evaluated with density functional theory based molecular simulations. The results reveal that the high affinity of Li towards Cl and N results in the formation of alkanes, and the strong coupling of catalyst and BuLi leads to catalyst deactivation. To improve its catalytic performance, we proposed the use of a diamine co-catalyst and a modified catalyst with a ligand that does not contain N, which would help release BuLi from the vicinity of the catalyst. Ab inito molecular dynamics simulations at 298 K in explicit solvent (THF) were used to estimate the Gibb’s free energetics and equilibrium constants obtained from the vibrational density of states. The results show a marked improvement in the free-energetics with lower barriers towards the completion of the catalytic cycle and suppression of de-activation channels. M.-S. L. and B. P. M. were supported by the US Department of Energy (DOE), Advanced Research Projects Agency for Energy performed at the Pacific Northwest National Laboratory (PNNL). V.-A. G. and R. R. were supported by DOE, Office of Science, Office of Basic Energy Sciences-CGBS Catalysis Program. Computational resources were provided by PNNL Research Computing Cluster and the National Energy Research Scientific Computing Center (NERSC), a U.S. Department of Energy Office of Science User Facility operated under Contract No. DE-AC02-05CH11231.

Lee, Mal-Soon (ORCID:000000016851177X)↗