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DOE OSTI2025

Delocalized Excitation Transfer in Open Quantum Systems with Long-Range Interactions

The interplay between coherence and system-environment interactions is at the basis of a wide range of phenomena, from quantum information processing to charge and energy transfer in molecular systems, biomolecules, and photochemical materials. In this work, we use a Frenkel exciton model with long-range interacting qubits coupled to a damped collective bosonic mode to investigate vibrationally assisted transfer processes in donor-acceptor systems featuring internal substructures analogous to light-harvesting complexes. We find that certain delocalized excitonic states maximize the transfer rate and that the entanglement is preserved during the dissipative transfer over a wide range of parameters. We investigate the reduction in transfer caused by static disorder, white noise, and finite temperature and study how transfer efficiency scales as a function of the number of dimerized monomers and the component number of each monomer, finding which excitonic states lead to optimal transfer. Finally, we provide a realistic experimental setting to realize this model in analog trapped-ion quantum simulators. Analog quantum simulation of systems comprising many and increasingly complex monomers could offer valuable insights into the design of light-harvesting materials, particularly in the nonperturbative intermediate parameter regime examined in this study, where classical simulation methods are resource intensive.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

β + Gamow-Teller Strengths from Unstable 14 O via the (d, 2 He) Reaction in Inverse Kinematics

For the first time, the (d, 2 He) reaction was successfully used in inverse kinematics to extract the Gamow-Teller transition strength in the β + direction from an unstable nucleus. The new technique was made possible by the use of an active-target time-projection chamber and a magnetic spectrometer, and opens a path to addressing a range of scientific challenges, including in astrophysics and neutrino physics. Here, in this Letter, the nucleus studied was 14 O, and the Gamow-Teller transition strength to 14 N was extracted up to an excitation energy of 22 MeV. The data were compared to shell-model and state-of-the-art coupled-cluster calculations. Shell-model calculations reproduce the measured Gamow-Teller strength distribution up to about 15 MeV reasonably well, after the application of a phenomenological quenching factor. In a significant step forward to better understand this quenching, the coupled-cluster calculation reproduces the full strength distribution well without such quenching, owing to the large model space, the inclusion of strong correlations, and the coupling of the weak interaction to two nucleons through two-body currents.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2011

Elemental Fluorine-18 Gas: Enhanced Production and Availability

The overall objective of this project was to develop an efficient, reproducible and reliable process for the preparation of fluorine-18 labeled fluorine gas ([¹⁸F]F₂) from readily available cyclotron-produced [¹⁸F]fluoride ion. The two step process entailed the production of [¹⁸F]fluoromethane with subsequent conversion to [¹⁸F]F₂ by electric discharge of [¹⁸F]fluoromethane in the presence of carrier nonradioactive F₂ gas. The specific goals of this project were i) to optimize the preparation of [¹⁸F]fluoromethane from [¹⁸F]fluoride ion; ii) to develop a prototype automated system for the production of [¹⁸F]F₂ from [¹⁸F]fluoride ion and iii) develop a compact user friendly automated system for the preparation of [¹⁸F]F₂ with initial synthesis of fluorine-18 labeled radiotracers. Over the last decade there has been an increased interest in the production of "non-standard" positron-emitting isotopes for the preparation of new radiotracers for a variety of applications including medical imaging and therapy. The increased availability of these isotopes from small biomedical cyclotrons has prompted their use in labeling radiotracers. In much the same way the production of [¹⁸F]F₂ gas has been known for several decades. However, access to [¹⁸F]F₂ gas has been limited to those laboratories with the means (e.g. F₂ targetry for the cyclotron) and the project-based need to work with [¹⁸F]F₂ gas. Relatively few laboratories, compared to those that produce [¹⁸F]fluoride ion on a daily basis, possess the capability to produce and use [¹⁸F]F₂ gas. A simplified, reliable system employing [¹⁸F]fluoride ion from cyclotron targetry systems that are already in place coupled with on-demand production of the [¹⁸F]F₂ gas would greatly enhance its availability. This would improve the availability of [¹⁸F]F₂ gas and promote further work with a valuable precursor. The major goals of the project were accomplished over the funding period. The preparation of ¹⁸F]fluoromethane has been automated with reproducible yields greater than 90% conversion from [¹⁸F]fluoride ion. A trap and release system was established for the [¹⁸F]fluoride ion concentration and direct elution of the [¹⁸F]fluoride ion into the reaction vial with the appropriate base and precursor in DMSO. Other solvents were also investigated. The production time for [¹⁸F]fluoromethane is less than 10 minutes. An automated system for the [¹⁸F]F₂ gas production from the [18F]fluoromethane has been developed. The unit coupled to the [¹⁸F]fluoromethane system permits the on demand production of [¹⁸F]F₂ gas. In less than 30 minutes, mCi quantities of [¹⁸F]F₂ gas were produced. Several variables for the [¹⁸F]F₂ gas production were investigated and a set of parameters for reproducible operation were determined. These parameters included discharge chamber size, carrier gas (He, Ne, Ar), discharge time, discharge current, mass of F₂ gas added to the chamber. FDOPA and EF5 were used to test the reactivity of the [¹⁸F]F₂ gas. Both products were produced in low to modest yield. The ready availability of [¹⁸F]F₂ gas has potential impact to advance both DOE mission-driven initiatives and nuclear medicine initiatives through other federally funded agencies such as NIH and DoD. New reactions involving the use of [¹⁸F]F₂ gas will lead to direct labeling of new radiotracers and intermediates as well as new fluorine-18 labeled synthons that may be further reacted with other reagents to provide useful fluorine-18 labeled compounds. New tracers to understand and follow plant and microbial metabolism as well as new tracers for nuclear medicine applications, that have been either difficult to obtain or never produced due to the limited availability of [¹⁸F]F₂ gas, may be prepared using the techniques developed .

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2021

SISGR: Chemomechanics of Far-From-Equilibrium Interfaces (COFFEI)

Portable, reliable, and deployable devices for energy storage and conversion require fundamental changes in design of solid-state composites comprising ceramics and metals. These materials comprise the electrodes and electrolytes of next-generation solid-oxide fuel cells and all solid-state batteries, forming solid-state functional composites. The advent of solid-state batteries – which replace liquid electrolytes with solid electrolytes capable of lithium ion transport for reliable energy storage in portable batteries – and the increased demand space for all solid-state fuel cells capable of oxygen reduction at intermediate temperatures remain important challenges for improved material stability and decreased system cost. However, little is understood about three fundamental facets of materials that enable such solid-state energy applications. First, how do such materials deform, fracture, or delaminate under operando conditions? Second, how does such mechanical deformation limit or facilitate electronic and ionic transport within and across such material interfaces? Third, how we can predictably design interface-rich composites to engineer both structural and electrochemical stability? This COFFEI Group comprised expertise from Materials Science & Engineering and Nuclear Science & Engineering to integrate unique in situ experiments, simulations, and fabricated interfaces that address these fundamental questions in solid-state interfaces of nanoscale composites that will guide solid-state electrochemistry, transport kinetics, and mechanical deformation for nonstoichiometric materials that enable such applications. In particular, we built on COFFEI’s understanding of chemomechanical coupling among defect concentrations, ionic transport, electron transport, and stored elastic energy that is particularly acute in the far-from-equilibrium conditions typical of energy device applications. By tailoring our focus to solid-state interfaces, we addressed these important issues by (a) developing and applying advanced in situ and ex situ characterization tools to characterize model materials and interfaces synthesized with molecular-level control, under both laboratory-controlled and extreme environments representative of energy device operation; and (b) employing computational modeling and simulation frameworks to predict transport mechanisms, reactivity and stability of these model materials and interfaces under significant chemical strains typical of energy device operation. Recent progress provided insights to additional materials systems and electrochemomechanical fatigue and fracture that were not fully envisioned when the program was initiated. Specifically, in the final three years of COFFEI we pursued two integrated thrusts, with complementary focus. Thrust I focused on failure-resistant electrochemomechanical composites, while Thrust II focused on strain-modulated conductivity and reactivity across interfaces. In contrast to our initial COFFEI focus, these thrusts concentrated wholly on solid-state material interfacial interactions and included greater integration of multiscale visualization including in situ electron microscopy of strained structures/interactions and mesoscale simulations. Successful development of functionally superior and long-lived battery and fuel cell systems and stress adaptable oxides requires a deeper, fundamental understanding of the coupling among the historically important subfields of solid-state electrochemistry, transport kinetics, and mechanical deformation for nonstoichiometric metal oxide electrodes. In this program, the understanding and the application of chemomechanical coupling of defect concentrations, ionic transport, electro-catalytic activity and stored elastic energy, particularly acute in the far-from-equilibrium conditions typical of energy device applications, are being refined and implications for device operation clarified, including for miniaturized solid-state batteries and fuel cells.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Characterization of Spurious Charge in SENSEI Skipper-CCDs

Skipper Charge-Coupled Devices (Skipper-CCDs) are a leading technology in the search for sub-GeV dark matter and coherent elastic neutrino-nucleus scattering. A key background for rare-event searches with these detectors arises from "spurious charge" -- single-electron events generated when charges are transferred through the active region to the serial register, and across the serial register to the readout stage. We present a characterization of spurious charge in both the active region and the serial register of SENSEI Skipper-CCDs, and show that, in a well-shielded low-background environment, the dominant contribution originates in the serial register during Skipper readout, when horizontal clocks are held at constant voltage between pixel transfers. Motivated by this finding, we develop a "tri-level" clocking scheme in which the held-low phase is raised to an intermediate voltage during readout to suppress trap-mediated charge generation. Using the SENSEI detector near the MINOS cavern, we measure a serial-register single-electron density of $(2.9 \pm 0.1) \times 10^{-5}$ electrons/pixel/image under standard SENSEI readout conditions, reduced to $(4.0 \pm 0.4) \times 10^{-6}$ electrons/pixel/image with tri-level clocking -- a factor of $\sim$7 improvement. This technique offers a promising path to lower backgrounds in current and future Skipper-CCD experiments.

Wu, Yikai [YITP, Stony Brook; SUNY, Stony Brook]↗
DOE OSTI2026

Theoretical and kinetic modeling study of hydrazine oxidation

The present work constitutes the first theoretical and kinetic modeling study of hydrazine oxidation, which may be important for burnout in ammonia-fueled combustion. The kinetics of the oxidation of N 2 H 4 , N 2 H 3 and tHNNH by molecular oxygen were investigated via a quantum chemistry/canonical transition state theory approach. Geometries and anharmonic frequencies were obtained with density functional theory, and energies from coupled cluster calculations (CCSD(T)) extrapolated to the infinite basis set limit, with corrections for core-valence electron correlation, scalar relativistic effects, and higher level correlation up to lambda coupled cluster, CCSDT(Q) Λ . The key reactions occurred on the N 2 H 4 O 2 potential energy surface, where the results indicated a fast reaction of N 2 H 3 with HO 2 via singlet adducts to yield tHNNH + H 2 O 2 and HNN(H)O + H 2 O, while reaction on the triplet surface proceeds via a bound complex followed by a tight, submerged barrier to yield N 2 H 4 + O 2 . The results were incorporated in a detailed reaction mechanism, which was used to interpret the shock tube results from Michel and Wagner (1965) on the effect of O 2 on hydrazine conversion at 1100–1400 K. The kinetic model captured qualitatively the observed behavior, but underestimated the reaction rate under oxidizing conditions. The hydrazine pyrolysis chemistry dominated conversion at reducing conditions and/or high temperature. At oxidizing conditions and intermediate temperatures (≲ 1400 K), reactions of N 2 -amines with HO 2 and O 2 were important for the oxidation rate.

Ab initio calculations↗
DOE OSTI2015

Measurement of e + e - → π + π - ψ ( 2 S ) via initial state radiation at Belle

We report here measurement of the cross section of e + e - → π + π - ψ ( 2 S ) between 4.0 and 5.5 GeV, based on an analysis of initial state radiation events in a 980 fb - 1 data sample recorded with the Belle detector. The properties of the Y ( 4360 ) and Y ( 4660 ) states are determined. Fitting the mass spectrum of π + π - ψ ( 2 S ) with two coherent Breit-Wigner functions, we discover two solutions with identical mass and width but different couplings to electron-positron pairs: M Y ( 4360 ) = ( 4347 ± 6 ± 3 ) MeV / c 2 , Γ Y ( 4360 ) = ( 103 ± 9 ± 5 ) MeV , M Y ( 4660 ) = ( 4652 ± 10 ± 8 ) MeV / c 2 , Γ Y ( 4660 ) = ( 68 ± 11 ± 1 ) MeV ; and B [ Y ( 4360 ) → π + π - ψ ( 2 S ) ] · Γ Y ( 4360 ) e + e - = ( 10.9 ± 0.6 ± 0.7 ) eV and B [ Y ( 4660 ) → π + π - ψ ( 2 S ) ] · Γ Y ( 4660 ) e + e - = ( 8.1 ± 1.1 ± 0.5 ) eV for one solution; or B [ Y ( 4360 ) → π + π - ψ ( 2 S ) ] · Γ Y ( 4360 ) e + e - = ( 9.2 ± 0.6 ± 0.6 ) eV and B [ Y ( 4660 ) → π + π = ψ ( 2 S ) ] · Γ Y ( 4660 ) e + e - = ( 2.0 ± 0.3 ± 0.2 ) eV for the other. Here, the first errors are statistical and the second systematic. Evidence for a charged charmoniumlike structure at 4.05 GeV / c 2 is observed in the π ± ψ ( 2 S ) intermediate state in the Y ( 4360 ) decays. decays.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2017

One-loop free energy of tensionless type IIB string in AdS 5 ×S 5

Considering the zero ’t Hooft coupling limit of $\mathcal{N}$=4 super-Yang-Mills theory, the exact spectrum of all single-trace operators can be accessed in terms of the underlying so (2, 4) character. This makes it possible in turn to compute the one-loop free energy of the tensionless type IIB string theory in AdS 5 ×S 5 background, with help of the recently developed method of character integral representation of zeta function (CIRZ) . We calcu-late first the one-loop free energy of the string states in the ( p - 1)-th Regge trajectory and find the result to be p times the free energy of a single $\mathcal{N}$=4 Maxwell multiplet. The full one-loop free energy is hence proportional to the divergent series $\sum^{∞}_{p=2}p$. The divergence arises as a result of interrupting the regularization procedure in an intermediate stage. With a reorganization of states, we extract the finite part of free energy after summing over the Regge trajectories. This way gives us a finite result which is minus of the free energy of the $\mathcal{N}$=4 multiplet. Hence, this bulk one-loop result matches the -1 term in the N 2 - 1 factor of the boundary result.

1/N expansion↗
DOE OSTI2025

Separability of microtearing mode and electron temperature gradient turbulence regimes

The separability of microtearing mode (MTM)-dominated and electron temperature gradient (ETG)-driven turbulence regimes is studied with multiscale nonlinear gyrokinetic simulations. The simulations are based on National Spherical Torus Experiment-like, high-confinement mode pedestal parameters, where electromagnetic perturbations are large. Linear analysis indicates a wide scale-separation between the MTM and ETG modes in binormal wavenumber space (perpendicular to the magnetic field line), with no unstable modes at intermediate scales. Likewise, single-scale nonlinear analyses, retaining ion-only or electron-only spatio-temporal scales, produce seemingly well-converged transport states. Surprisingly, the multiscale simulation, which contains both the ion and electron scales, closely follows the transport from the electron-scale simulation. This trend is robust over a wide range of electron temperature gradient. Remarkably, compared to ion-scale simulations, MTM turbulence is significantly reduced at multiscale resolution even when ETG turbulence is low. In this case, traditional ion-scale resolution overestimates the electron energy flux, and it is not possible to accurately simulate the MTM turbulence with separable ion-scale simulations. Here, while the analysis confirms the validity of electron-scale simulations for predicting the electron transport, it also indicates that multiscale simulation may be required for reproducing the turbulence spectrum for systems with coupled MTM-ETG turbulence.

H-mode↗
DOE OSTI2025

Truncating 2D Framework Materials Down to a Single Pore: Synthetic Approaches and Opportunities

Here, in this Accounts article, we summarize our recent work on truncating conjugated two-dimensional framework materials down to a single pore, or a single macrocycle. Conjugated 2D architectures have emerged as one of the most synthetically adaptable motifs for coupling semiconductivity and porosity in metal–organic frameworks (MOFs) and covalent organic frameworks (COFs). However, despite their prevalence, 2D architectures have several limitations. In particular, the strong interlayer π–π stacking can limit both processability and the accessibility of internal active sites. We have found that simple macrocycles preserve key aspects of 2D framework structure and function, including porosity and out-of-plane electrical conductivity, while providing improved processability, surface tunability, and mass transport properties. In this article, we first describe our synthetic approach and general design considerations. Specifically, we show how ditopic analogues of the tritopic ligands commonly found in the synthesis of 2D MOFs and COFs can be used to achieve a diverse library of conjugated macrocycles that resemble fragments of semiconducting frameworks in both form and function. The length of the peripheral side chains, the size of the aromatic core, and the solubility of intermediates are all key variables in favoring selective macrocycle formation over undesired linear polymers and oligomers. Next, we highlight the unique advantages that macrocycles provide, including improved processability, atomically precise surface tunability, and greater active site accessibility. In particular, the identity of the peripheral side chains dramatically impacts both solubility and colloidal stability as well as crystal size and morphology. We further show how the solution processability and nanoscale dimensions of macrocycles can simplify electronic device fabrication and improve electrochemical performance. Finally, we end with a forward-looking discussion on how macrocycles offer a unique bridge between conjugated molecules and extended frameworks, enabling new application areas and fundamental science.

charge transport↗
DOE OSTI2020

Photophysics of graphene quantum dot assemblies with axially coordinated cobaloxime catalysts

We report a study of chromophore-catalyst assemblies composed of light harvesting hexabenzocoronene (HBC) chromophores axially coordinated to two cobaloxime complexes. The chromophore-catalyst assemblies were prepared using bottom-up synthetic methodology and characterized using solid-state NMR, IR, and x-ray absorption spectroscopy. Detailed steady-state and time-resolved laser spectroscopy was utilized to identify the photophysical properties of the assemblies, coupled with time-dependent DFT calculations to characterize the relevant excited states. The HBC chromophores tend to assemble into aggregates that exhibit high exciton diffusion length (D = 18.5 molecule 2 /ps), indicating that over 50 chromophores can be sampled within their excited state lifetime. We find that the axial coordination of cobaloximes leads to a significant reduction in the excited state lifetime of the HBC moiety, and this finding was discussed in terms of possible electron and energy transfer pathways. By comparing the experimental quenching rate constant (1.0 × 10 9 s -1 ) with the rate constant estimates for Marcus electron transfer (5.7 × 10 8 s -1 ) and Förster/Dexter energy transfers (8.1 × 10 6 s -1 and 1.0 × 10 10 s -1 ), we conclude that both Dexter energy and Marcus electron transfer process are possible deactivation pathways in CoQD-A. No charge transfer or energy transfer intermediate was detected in transient absorption spectroscopy, indicating fast, subpicosecond return to the ground state. Finally, these results provide important insights into the factors that control the photophysical properties of photocatalytic chromophore-catalyst assemblies.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Engineering peroxisomal biosynthetic pathways for maximization of triterpene production in Yarrowia lipolytica

Constructing efficient cell factories for product synthesis is frequently hampered by competing pathways and/or insufficient precursor supply. This is particularly evident in the case of triterpenoid biosynthesis in Yarrowia lipolytica, where squalene biosynthesis is tightly coupled to cytosolic biosynthesis of sterols essential for cell viability. Here, we addressed this problem by reconstructing the complete squalene biosynthetic pathway, starting from acetyl-CoA, in the peroxisome, thus harnessing peroxisomal acetyl-CoA pool and sequestering squalene synthesis in this organelle from competing cytosolic reactions. This strategy led to increasing the squalene levels by 1,300-fold relatively to native cytosolic synthesis. Subsequent enhancement of the peroxisomal acetyl-CoA supply by two independent approaches, 1) converting cellular lipid pool to peroxisomal acetyl-CoA and 2) establishing an orthogonal acetyl-CoA shortcut from CO 2 -derived acetate in the peroxisome, further significantly improved local squalene accumulation. Using these approaches, we constructed squalene-producing strains capable of yielding 32.8 g/L from glucose, and 31.6 g/L from acetate by employing a cofeeding strategy, in bioreactor fermentations. Our findings provide a feasible strategy for protecting intermediate metabolites that can be claimed by multiple reactions by engineering peroxisomes in Y. lipolytica as microfactories for the production of such intermediates and in particular acetyl-CoA-derived metabolites.

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

Interpolating between small- and large-$\mathscr{g}$ expansions using Bayesian model mixing

Bayesian model mixing (BMM) is a statistical technique that can be used to combine models that are predictive in different input domains into a composite distribution that has improved predictive power over the entire input space. We explore the application of BMM to the mixing of two expansions of a function of a coupling constant $\mathscr{g}$ that are valid at small and large values of $\mathscr{g}$ respectively. This type of problem is quite common in nuclear physics, where physical properties are straightforwardly calculable in strong and weak interaction limits or at low and high densities or momentum transfers, but difficult to calculate in between. Interpolation between these limits is often accomplished by a suitable interpolating function, e.g., Padé approximants, but it is then unclear how to quantify the uncertainty of the interpolant. We address this problem in the simple context of the partition function of zero-dimensional Φ 4 theory, for which the (asymptotic) expansion at small $\mathscr{g}$ and the (convergent) expansion at large $\mathscr{g}$ are both known. We consider three mixing methods: linear mixture BMM, localized bivariate BMM, and localized multivariate BMM with Gaussian processes. Here, we find that employing a Gaussian process in the intermediate region between the two predictive models leads to the best results of the three methods. The methods and validation strategies we present here should be generalizable to other nuclear physics settings.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Streaming Data in HPC Workflows Using ADIOS

The “IO Wall” problem, in which the gap between computation rate and data access rate grows continuously, poses significant problems to scientific workflows which have traditionally relied upon using the filesystem for intermediate storage between workflow stages. One way to avoid this problem in scientific workflows is to stream data directly from producers to consumers and avoiding storage entirely. However, the manner in which this is accomplished is key to both performance and usability. This paper presents the Sustainable Staging Transport, an approach which allows direct streaming between traditional file writers and readers with few application changes. SST is an ADIOS “engine”, accessible via standard ADIOS APIs, and because ADIOS allows engines to be chosen at run-time, many existing file-oriented ADIOS workflows can utilize SST for direct application-to-application communication without any source code changes. This paper describes the design of SST and presents performance results from various applications that use SST, for feeding model training with simulation data with substantially higher bandwidth than the theoretical limits of Frontier’s file system, for strong coupling of separately developed applications for multiphysics multiscale simulation, or for in situ analysis and visualization of data to complete all data processing shortly after the simulation finishes.

Podhorszki, Norbert [ORNL] (ORCID:000000019647542X↗
DOE OSTI2012

NEAMS Update: Quarterly report for January - March 2012

Quarterly highlights are: (1) The integration of Denovo and AMP was demonstrated in an AMP simulation of the thermo-mechanics of a complete fuel assembly; (2) Bison was enhanced with a mechanistic fuel cracking model; (3) Mechanistic algorithms were incorporated into various lower-length-scale models to represent fission gases and dislocations in UO2 fuels; (4) Marmot was improved to allow faster testing of mesoscale models using larger problem domains; (5) Component models of reactor piping were developed for use in Relap-7; (6) The mesh generator of Proteus was updated to accept a mesh specification from Moose and equations were formulated for the intermediate-fidelity Proteus-2D1D module; (7) A new pressure solver was implemented in Nek5000 and demonstrated to work 2.5 times faster than the previous solver; (8) Work continued on volume-holdup models for two fuel reprocessing operations: voloxidation and dissolution; (9) Progress was made on a pyroprocessing model and the characterization of pyroprocessing emission signatures; (10) A new 1D groundwater waste transport code was delivered to the used fuel disposition (UFD) campaign; (11) Efforts on waste form modeling included empirical simulation of sodium-borosilicate glass compositions; (12) The Waste team developed three prototypes for modeling hydride reorientation in fuel cladding during very long-term fuel storage; (13) A benchmark demonstration problem (fission gas bubble growth) was modeled to evaluate the capabilities of different meso-scale numerical methods; (14) Work continued on a hierarchical up-scaling framework to model structural materials by directly coupling dislocation dynamics and crystal plasticity; (15) New 'importance sampling' methods were developed and demonstrated to reduce the computational cost of rare-event inference; (16) The survey and evaluation of existing data and knowledge bases was updated for NE-KAMS; (17) The NEAMS Early User Program was launched; (18) The Nuclear Regulatory Commission (NRC) Office of Regulatory Research was introduced to the NEAMS program; (19) The NEAMS overall software quality assurance plan (SQAP) was revised to version 1.5; and (20) Work continued on NiCE and its plug-ins and other utilities, such as Cubit and VisIt.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2015

Report on activities and findings under DOE grant “Collaborative research. An Interactive Multi-Model for Consensus on Climate Change”

The project takes a hierarchical approach. The supermodeling scheme was first studied exhaustively with simple systems of ordinary differential equations. Results were described in detail in the previous report. The principal findings were that 1) for highly non-linear systems, such as Lorenz-63, including systems which describe phenomena on very different (atmosphere/ocean) times scales, supermodeling is far superior to any form of output-averaging; 2) negative coefficients can be used to advantage in situations where all models err in the same way, but to different degrees; 3) an interesting variant of supermodeling, “weighted supermodeling”, is the limiting case where inter-model nudging coefficients in the originally conceived “connected supermodel” become infinite, but with fixed ratios, corresponding to a direct combination of the tendencies that appear in corresponding equations for the alternative models; 4) noise is useful for avoiding local optima in training the inter-model coefficients in the supermodel. The supermodeling scheme was then investigated with simple quasigeostrophic (QG) models. As described in the previous report, it was found that QG models on a sphere can be coupled most efficaciously by working in a basis which captures the most variance, rather than the most instability, a somewhat unexpected result that still deserves scrutiny in a broader context. Further studies (since the last report) with QG channel models addressed the central question of when supermodeling is superior to output averaging in situations where nonlinearites are less extreme than with the ODEs initially studied. It was found that for realistic variations in a parameter in the QG model, output averaging is sufficient to capture all but the most subtle quantitative and qualitative behavior. Supermodeling helps when qualitative differences between the models result from unrealistically large parameter differences, or when very detailed spatial structure of the modes of variability are of interest. Therefore, the scheme may still be useful in the case of full climate models with qualitatively different parametrization schemes. A supermodel was constructed from the intermediate-complexity SPEEDO model, a primitive equation model with ocean and land. Versions defined by different parameter choices, in a realistic range, were connected and the coefficients trained. Some improvement was found as compared to output averaging. The learning algorithm used thus far gives sub-optimal, but still useful results when the CO 2 level and other parameters are varied. Spatial structure remains to be studied. The first use of supermodeling with full climate models has been with variants of the ECHAM model that use different convection schemes. As yet the models are only connected at the ocean-atmosphere interface, where weighted combinations of fluxes from the two atmospheres are passed to a common ocean, and the weights adapted during a training period. The supermodel was surprisingly successful at avoiding unrealistic features such as the double-ITCZ (Intertropical Convergence Zone), a problem that arises in both of the two models run separately. The supermodels constructed thus far have not identified dynamical regime shifts in future climate. Thus the planned connection with the work of Tsonis on the relationship between regime shifts and synchronization/de-synchronization among the major climate modes (see U. Wisconsin report) has not yet been made. However the network analysis of the climate system, in observations and models, that was done in conjunction with that study, shows that models differ strongly from one another and from observations in regard to the dynamical structure described by correlation networks [Steinhaeuser and Tsonis 2013], providing a further justification for supermodeling. Toward a general software framework for supermodeling, three versions of CAM (the Community Atmosphere Model) at NCAR were configured for inter-model nudging using the DART (Data Assimilation Research Testbed) capability to stop and re-start models in synchrony. It was clearly established that the inter-model nudging adds almost no computational burden to the runs, but there appears to be a problem with the re-initialization software that is still being debugged. Publications: Several papers were published on the basic idea of the interactive multi-model (supermodel) including demonstrations with low-order ODEs. The last of these, a semi-philosophical review paper on the relevance of synchronization generally, encountered considerable resistance but was finally published in Entropy [Duane 2015]. A paper on the ECHAM/COSMOS supermodel, containing the most promising results so far [Shen et al. 2015] is presently under review.

58 GEOSCIENCES↗
DOE OSTI2016

Overview of the Salt at Wall Thermal Exchanges (SWATH) Experiment

Molten Salt Reactors have attracted increased attention in recent years because of the design and safety possibilities offered by the use of a liquid fuel. The European project SAMOFAR1 (2015-2019) is currently coordinating the research efforts on the Molten Fast Salt Reactor (MSFR) concept in Europe. The MSFR is a fast-spectrum breeder reactor with a large negative power coefficient that can be operated in a Thorium fuel cycle. The fast spectrum allows the reduction of the reprocessing requirements and a better reactor breeding ratio. Other advantages of the MSFR design are the possibility for actinide burning and extending fuel resources, on-line fuel loading and reprocessing and the use of novel passive safety systems such as the fuel salt draining system. The reference MSFR concept is a 3000 MW(th) reactor with three different circuits: the fuel circuit, the intermediate circuit and the power conversion system. The main components of the fuel circuit are the fuel salt which serves as fuel and coolant, the core cavity, the inlet and outlet pipes, the gas injection system (not shown in the figure), the salt-bubble separators, the fuel heat exchangers and the pumps. A lithium fluoride salt has been selected as the fuel matrix. The initial composition (non-irradiated) of the MSFR fuel salt is a mixture of a lithium fluoride, thorium fluoride salts and actinides fluoride (LiF-ThF{sub 4}-{sup 233}UF{sub 4} or LiF-ThF{sub 4}- {sup enr}UF{sub 4}-(Pu-MA)F{sub 3}), with the proportion of LiF fixed at about Development of accurate numerical models for the MSFR can only be accomplished by the use of a multiphysics approach which allows taking into account the coupling between relevant neutronics, thermal hydraulics and thermomechanics phenomena. As it is discussed in the next section, such a reactor model requires further progress on the knowledge of molten salt thermal hydraulics, in particular regarding the accuracy of the fuel salt Computational Fluid Dynamics (CFD) models. The Salt at Wall: Thermal Exchanges (SWATH) experiment is being designed to contribute to this particular point. SWATH is one of the experimental activities of the European H2020 SAMOFAR project and includes both experimental and numerical developments. The main objectives of SWATH are to: (i) Improve molten salt numerical models used for design and safety studies and (ii) Demonstrate the working principles of the cold plug device. The cold plug device is a key safety component of the salt draining system of the MSFR. The cold plug is intended to passively melt during accidental conditions thus allowing the flow of the nuclear fuel from the core cavity to the fuel salt draining tanks by gravity forces. The fuel salt draining tanks are designed to ensure that adequate margins are obtained regarding the fuel cooling capabilities and the reactivity control. The next sections provide an overview of the current challenges in molten salt thermal hydraulics modeling and the SWATH experiment design. (authors)

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗