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All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Harnessing Relativistic Laser Plasmas to Generate Intense Ion Beams: A Plasma Science Frontier White Paper

Optical lasers with high intensity (> 10 19 W/cm 2 ), high power (> 100 TW) and high energy (> 50 J) are enabling research that is expanding the frontiers of physics. Some of the research opportunities and importance are described in several reports. Here we highlight a prominent one: harnessing relativistic laser plasmas to generate intense ion beams, much more intense than it is possible with conventional particle-acceleration technology. This topic is important in two ways. On the one hand, it represents exceedingly exciting science in plasma physics and extreme electrodynamics (i.e., “high-field” physics). On the other hand, it enables advanced technology for advancing other fields of science, for societal applications (e.g., fast ignition8) and for national defense. There are tremendous opportunities for continued progress in existing laser facilities in the US (with laser intensities up to ~ 10 21 W/cm 2 , such as the Trident Laser Facility) provided modest funding support and reorientation of these lasers as national user facilities. Longer term, there are also great scientific opportunities for the US by extending our capabilities to intensities of ~ 10 22 W/cm 2 and beyond with shaped laser pulses of intermediate duration (~ 100 fs), to complement high intensity, shorter pulse length lasers planned worldwide. Such a complementary US facility would in fact excel in the ion-beam generation mission proposed here. At ~ 10 22 W/cm 2 and beyond, besides meeting the requirements for important societal applications of intense ion beams, novel high-field physics becomes important and amenable to study. That includes e.g., radiation self-force for electrons, and direct coupling of the laser to the ions (not just to electrons and then indirectly to the ions). These new physics in turn may open new technological opportunities, such as x-ray and gamma-ray-beam sources and new ion-acceleration mechanisms. It is hard to overstate the impact of particle accelerators starting in the last century to the present. Accelerators have had profound impact in society, both as a key enabling experimental tool for the modern scientific edifice, as well as for societal applications such as cancer therapy. Conventional accelerator technology is bumping against two main limitations. One is particle energy (at a reasonable size and cost) rooted in the ~ 25 MeV/m gradient limit from electrical breakdown of conventional accelerator structures. The second is beam intensity, limited by current and space-charge stability of conventional (non-neutral) particle beams. The former issue is being addressed in ingenious ways by “dielectric accelerators” which use high-power, low-energy lasers to set up transient-high fields in dielectric microstructures. These devices promise to advance the state of the art in acceleration gradients, but of course cannot address the intensity limitations. Ultimately, the highest performance is going to require a plasma as the acceleration medium. Plasmas can support the highest accelerating potential gradients and the highest currents. Moreover, by delivering neutralized beams (ions co-moving with unbound electrons), the usual current and space-charge limits can be circumvented. Realizing the highest ion energies and intensities requires a high-power density source to drive the system. Intense, high-power, high-energy lasers represent an ideal drive source, provided the physics can be understood and controlled, i.e., a challenge proposed here. To meet that challenge, the science community can build on the significant progress over the last decade, experimentally, computationally and theoretically.

43 PARTICLE ACCELERATORS↗
DOE OSTI2016

VERA and VERA-EDU 3.5 Release Notes

The Virtual Environment for Reactor Applications components included in this distribution include selected computational tools and supporting infrastructure that solve neutronics, thermal-hydraulics, fuel performance, and coupled neutronics-thermal hydraulics problems. The infrastructure components provide a simplified common user input capability and provide for the physics integration with data transfer and coupled-physics iterative solution algorithms. Neutronics analysis can be performed for 2D lattices, 2D core and 3D core problems for pressurized water reactor geometries that can be used to calculate criticality and fission rate distributions by pin for input fuel compositions. MPACT uses the Method of Characteristics transport approach for 2D problems. For 3D problems, MPACT uses the 2D/1D method which uses 2D MOC in a radial plane and diffusion or SPn in the axial direction. MPACT includes integrated cross section capabilities that provide problem-specific cross sections generated using the subgroup methodology. The code can be executed both 2D and 3D problems in parallel to reduce overall run time. A thermal-hydraulics capability is provided with CTF (an updated version of COBRA-TF) that allows thermal-hydraulics analyses for single and multiple assemblies using the simplified VERA common input. This distribution also includes coupled neutronics/thermal-hydraulics capabilities to allow calculations using MPACT coupled with CTF. The VERA fuel rod performance component BISON calculates, on a 2D or 3D basis, fuel rod temperature, fuel rod internal pressure, free gas volume, clad integrity and fuel rod waterside diameter. These capabilities allow simulation of power cycling, fuel conditioning and deconditioning, high burnup performance, power uprate scoping studies, and accident performance. Input/Output capabilities include the VERA Common Input (VERAIn) script which converts the ASCII common input file to the intermediate XML used to drive all of the physics codes in the VERA Core Simulator (VERA-CS). VERA component codes either input the VERA XML format directly, or provide a preprocessor which can convert the XML into native input. VERAView is an interactive graphical interface for the visualization and engineering analyses of output data from VERA. The python-based software is easy to install and intuitive to use, and provides instantaneous 2D and 3D images, 1D plots, and alpha-numeric data from VERA multi-physics simulations. Testing within CASL has focused primarily on Westinghouse four-loop reactor geometries and conditions with example problems included in the distribution.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2019

The scattering of spinning hadrons from lattice QCD

Hadron spectroscopy is predominantly the study of resonances that decay via the strong interaction into a multitude of stable hadrons, such as the pion. The vast majority of resonances decay via an intermediate hadron with non-zero intrinsic spin. In this thesis, I will present the results of scattering calculations featuring mesons with non-zero intrinsic spin. Before doing so, I will first give a brief introduction to QCD and review the framework necessary to perform lattice QCD calculations in Chapters 1 and 2. In Chapter 3, I present the first lattice calculation of ?? scattering in isospin-2. Here, ?? features in dynamically-coupled 3S1 and 3D1 partial-waves with JP=1+. No resonance enhancement is anticipated in the flavour exotic isospin-2 channel and as such it provides an ideal testing ground for this first calculation. I work at heavier than physical quark masses at the SU(3)F point where the up, down and strange quarks are mass degenerate. Finite-volume spectra are calculated and, utilising the relationship between the discrete energy spectrum and the infinite-volume scattering amplitudes, partial-wave amplitudes with J?3 and the degree of dynamical mixing between the coupled 3S1 and 3D1 channels are determined. In Chapter 4, I investigate ?? in isospin-1 where the a1 axial-vector resonance is expected to feature. Here, I present a discussion on G-parity and Bose-symmetry at the SU(3)F point. Working at heavier than physical quark masses, the resulting finite volume spectrum suggests that the a1 is a bound-state and that the 3S1- and 3D1-wave, ?? scattering amplitudes are similar to those in isospin-2. I present the first calculation of coupled ?? and ?? scattering in Chapter 5 where resonant enhancement is seen experimentally in the JP=1+ channel. Working at a somewhat lighter pion mass than in previous chapters, the finite-volume spectra are determined and the scattering amplitudes are calculated. Analytically continuing the amplitudes into the complex energy plane, a resonance pole is found, interpreted as the analogue of the b1 axial-vector, which couples dominantly to 3S1-wave ??, with a much-suppressed coupling to 3D1-wave ??, and a negligible coupling to ??. In Chapter 6, the exotic JPC=1?+ channel is studied. These quantum numbers are not allowed in the quark model but can be obtained, for example, through a gluonic excitation coupled to a quark-antiquark pair. In this exploratory calculation, performed at the SU(3)F point, the finite-volume spectra and coupled-channel scattering amplitudes are presented. A single resonance pole is found, interpreted as the exotic ?1, and couplings to meson-meson channels, including for example ??{1P1}, ???{1P1} and ??{3P1}, are calculated for the first time in lattice QCD. In order to minimally present the contents of a unitary n-channel scattering matrix, I introduce, in Chapter 7, an n-channel generalisation of the traditional two-channel Stapp parameterisation.

Woss, Antoni↗
DOE OSTI2021

Summary of DASSH-CFD Inter-Assembly Heat Transfer Comparison

Fast reactor core design requires integration of detailed power distributions obtained from neutronics models and thermal fluids calculations to determine temperature distributions and flow conditions. During the design phase, calculations may be repeated as specifications change and computational expense must be balanced with solution accuracy, creating an opportunity for the use of intermediate-fidelity codes. To that end, the Ducted Assembly Steady-State Heat Transfer Software (DASSH) has been developed at Argonne National Laboratory to perform full-core, steady state coolant and fuel pin temperature calculations in reactors consisting of hexagonal, ducted assemblies. DASSH is a first-order, finite volume subchannel code based on methodologies initially introduced in the legacy thermal hydraulics codes SUPERENERGY-2 and SE2-ANL. It can work coupled with the Argonne Reactor Computational (ARC) code suite to obtain neutron and gamma power distributions based on neutron transport solutions and features many improvements and new capabilities compared to its predecessors. DASSH calculates temperatures by balancing energy between subchannels and relies on correlations to account for flow distribution and coolant mixing.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
NASA NTRS1991

An efficient formulation and implementation of the analytic energy gradient method to the single and double excitation coupled-cluster wave function - Application to Cl2O2

The analytic energy gradient for the single and double excitation coupled-cluster (CCSD) wave function has been reformulated and implemented in a new set of programs. The reformulated set of gradient equations have a smaller computational cost than any previously published. The iterative solution of the linear equations and the construction of the effective density matrices are fully vectorized, being based on matrix multiplications. The new method has been used to investigate the Cl2O2 molecule, which has recently been postulated as an important intermediate in the destruction of ozone in the stratosphere. In addition to reporting computational timings, the CCSD equilibrium geometries, harmonic vibrational frequencies, infrared intensities, and relative energetics of three isomers of Cl2O2 are presented.

Rendell, Alistair P.↗
NASA NTRS1994

Nonlinear evolution of a large-amplitude circularly polarized Alfven wave: Low beta

The nature of turbulent cascades arising from the parametric instabilities of a monochromatic field-aligned large-amplitude circularly polarized Alfven wave is investigated via direct numerical simulation for the case of low plasma Beta and no wave dispersion. The magnetohydrodynamic code permits nonlinear couplings in the parallel direction to the ambient magnetic field and one perpendicular direction. Compressibility is included in the form of a polytropic equation of state. Anisotropic turbulent cascades, similar to those found in early incompressible two-dimensional simulations, occur after nonlinear saturation of the parallel propagating decay instability. The turbulent spectrum can be divided into three regimes: the lowest wave numbers are dominated by lower sideband remnants of the parametric process, intermediate wave numbers display nearly incompressible dynamics, and the highest wave numbers are dominated by acoustic turbulence.

Ghosh, S.↗
DOE OSTI2024

Design and optimization of flexible decoupled high-temperature gas-cooled reactor plants with thermal energy storage

Advanced nuclear power plants are well-positioned for future zero-carbon grids, however, the need for flexible power generation will be required over the traditional emphasis on baseload generation for meeting historical demands. To achieve such flexibility, this work examines viable configurations for coupling nuclear energy production with thermal energy storage. Previous designs on nuclear-thermal energy storage configurations for advanced reactor designs, which utilized reactor steam as the heat source for charging the thermal energy storage, are restricted by the heat diversion ratio and efficiency losses, thus their impacts can be limited. In this context, this study proposes configurations for fully decoupling the nuclear reactor from the power cycle and positioning the storage as an intermediate loop, thereby achieving an unconstrained heat diversion ratio and improved efficiency. Compared with a standard high-temperature gas-cooled reactor’s power cycle, steady-state thermodynamic modeling and dispatch optimizations quantify the benefits of a steam reheat cycle within the fully decoupled thermal energy system to separate the plant cycle from the high-pressure primary side. These benefits are further detailed, compatible with required high-temperature and high-pressure conditions, through (1) open-source dynamic transient models that examine the impact of off-design operation on the systems, (2) the investigation of components design and costing and finally (3) sizing and dispatch optimization. The fully-decoupled design achieves a cycle efficiency of 43.1%, an enhancement over the vendor’s standard efficiency of 42.2% (Xe-100 design). Here, the proposed design offers strengthened physical barriers from the nuclear island as well as superior operational flexibility and power boosting. Dispatch optimization and market analysis reveal that thermal energy storage size is highly dependent on the peak patterns of electricity prices and the minimum generation level constraint imposed on the balance of plant. Evaluation of off-design operation demonstrates that the full decoupling design with the suggested fail-safe control mechanisms ensures a minimal impact on reactor parameters, even during rapid power ramping.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2020

An extended methodology for automated calculations of non-Boltzmann kinetic sequences: H + C 2 H 2 + X and combustion impact

It is generally assumed in phenomenological kinetic models that bimolecular reactions only occur between species whose rovibrational energy follows a Boltzmann (thermal) distribution. That is, any complexes initially formed in non-Boltzmann distributions are assumed to be thermalized by energy-transferring collisions prior to bimolecular reactions. Given the high mole fractions of reactive species, X, in combustion environments, reactive collisions of the complexes with X often occur on the same timescale as energy-transferring collisions – yielding sequences proceeding through non-Boltzmann intermediates across multiple potential energy surfaces. Recent studies have shown that such non-Boltzmann kinetic sequences can have substantial impact on the global reactivity in combustion systems. Simulations of these non-Boltzmann reaction sequences, which can be described in phenomenological kinetic models via chemically termolecular reactions, require that rovibrational excitation from one potential energy surface be carried over to the next. Here this paper presents an extended theoretical and computational methodology that couples multiple master equations and derives rate constants for phenomenological reactions describing the conversion of thermal reactants to thermal products for use in phenomenological kinetic schemes. The methodology is then implemented using in-house scripts for non-Boltzmann sequences involving C2H$^*_3$ + X (with X = O 2 , H, and OH) where C 2 H$^*_3$ is formed via H + C 2 H 2 association – which were identified as having strong potential for influencing combustion predictions in a recent study. The results reveal that non-Boltzmann reaction sequences for X = O 2 (the primary focus of this paper) significantly alters the total conversion rate from H + C 2 H 2 to products and product branching fractions from those of thermal sequential pathways. Furthermore, the present results demonstrate that non-Boltzmann reaction sequences have significant impact – as high as an order of magnitude – on predicted ignition delay times. Similarly, they yield significantly different dependence of ignition delay times with temperature and O 2 mole fraction – yielding signatures that are likely observable experimentally.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

A Simple Criterion for Feasibility of Heat Integration between Distillation Streams Based on Relative Volatilities

In a multicomponent distillation configuration, there are numerous sources and sinks of heat, and a potential way to reduce the heat duty requirement is to perform heat integration. Unfortunately, an algorithmic search of the optimal heat integration opportunities is intractable when the required temperatures of intermediate streams are computed via complex models. Instead, in this work, we introduce pressure-scaled pseudo relative volatility, a new metric to compare stream temperatures. Here, we justify the use of pseudo relative volatility by proving that this variable is a monotonically increasing function of the liquid fraction in a saturated mixture stream. Using this metric, we derive a shortcut criterion to check the feasibility of various heat integration opportunities, such as thermal coupling via heat transfer (TCH). The advantage of this approach is that it circumvents the need for explicit temperatures and instead relies on composition, component relative volatilities, and pressure—quantities that are readily available in shortcut models for optimization of distillation configurations. Leveraging this fact, we propose a new optimization framework that identifies feasible TCHs that we consider within the formulation while minimizing the total heat duty of a distillation configuration. We demonstrate, on a few examples, that our formulation can identify heat duty efficient configurations, some of which are multieffect configurations. Using this methodology, we discover configurations that are not only simpler than the fully thermally coupled (FTC) configuration but also have a much lower heat duty.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2021

A Massively Parallel Implementation of the CCSD(T) Method Using the Resolution-of-the-Identity Approximation and a Hybrid Distributed/Shared Memory Parallelization Model

In this work, a parallel algorithm is described for the coupled-cluster singles and doubles method augmented with a perturbative correction for triple excitations [CCSD(T)] using the resolution-of-the-identity (RI) approximation for two-electron repulsion integrals (ERIs). The algorithm bypasses the storage of four-center ERIs by adopting an integral-direct strategy. The CCSD amplitude equations are given in a compact quasi-linear form by factorizing them in terms of amplitude-dressed three-center intermediates. A hybrid MPI/OpenMP parallelization scheme is employed, which uses the OpenMP-based shared memory model for intranode parallelization and the MPI-based distributed memory model for internode parallelization. Parallel efficiency has been optimized for all terms in the CCSD amplitude equations. Two different algorithms have been implemented for the rate-limiting terms in the CCSD amplitude equations that entail and -scaling computational costs, where N O and N V denote the number of correlated occupied and virtual orbitals, respectively. One of the algorithms assembles the four-center ERIs requiring N V 4 and N O 2 N V 2 -scaling memory costs in a distributed manner on a number of MPI ranks, while the other algorithm completely bypasses the assembling of quartic memory-scaling ERIs and thus largely reduces the memory demand. It is demonstrated that the former memory-expensive algorithm is faster on a few hundred cores, while the latter memory-economic algorithm shows a better strong scaling in the limit of a few thousand cores. The program is shown to exhibit a near-linear scaling, in particular for the compute-intensive triples correction step, on up to 8000 cores. The performance of the program is demonstrated via calculations involving molecules with 24–51 atoms and up to 1624 atomic basis functions. As the first application, the complete basis set (CBS) limit for the interaction energy of the π-stacked uracil dimer from the S66 data set has been investigated. This work reports the first calculation of the interaction energy at the CCSD(T)/aug-cc-pVQZ level without local orbital approximation. The CBS limit for the CCSD correlation contribution to the interaction energy was found to be -8.01 kcal/mol, which agrees very well with the value -7.99 kcal/mol reported by Schmitz, Hättig, and Tew [ Phys. Chem. Chem. Phys. 2014 , 16 , 22167-22178]. The CBS limit for the total interaction energy was estimated to be -9.64 kcal/mol.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Detecting supernova axions with IAXO

Here, we investigate the potential of IAXO and its intermediate version, BabyIAXO, to detect axions produced in core-collapse supernovae (SNe). Our study demonstrates that these experiments have realistic chances of identifying SN axions, offering crucial insights into both axion physics and SN dynamics. IAXO's sensitivity to SN axions allows for the exploration of regions of the axion parameter space inaccessible through solar observations. In addition, in the event of a nearby SN, d ∼ 𝒪(100) pc, and sufficiently large axion couplings, g aγ ≳ 10 -11 GeV -1 , IAXO could have a chance to significantly advance our understanding of axion production in nuclear matter and provide valuable information about the physics of SNe, such as pion abundance, the equation of state, and other nuclear processes occurring in extreme environments.

Carenza, Pierluca [Stockholm University (Sweden)] ↗
DOE OSTI2016

Measurement of parity-violating spin asymmetries in W ± production at midrapidity in longitudinally polarized p + p collisions

In this article, we present midrapidity measurements from the PHENIX experiment of large parity-violating single-spin asymmetries of high transverse momentum electrons and positrons from W ± /Z decays, produced in longitudinally polarized p+p collisions at center of mass energies of √s=500 and 510 GeV. These asymmetries allow direct access to the antiquark polarized parton distribution functions due to the parity-violating nature of the W-boson coupling to quarks and antiquarks. The results presented are based on data collected in 2011, 2012, and 2013 with an integrated luminosity of 240 pb -1 , which exceeds previous PHENIX published results by a factor of more than 27. In addition, these high Q 2 data probe the parton structure of the proton at W mass scale and provide an important addition to our understanding of the antiquark parton helicity distribution functions at an intermediate Bjorken x value of roughly M W /√s=0.16.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS2022

CryoEM Structures of the Nitrogenase Complex During Catalytic Turnover

The enzyme nitrogenase couples adenosine triphosphate (ATP) hydrolysis to the multi-electron reduction of atmospheric dinitrogen into ammonia. Despite extensive research, the mechanistic details of ATP-dependent energy transduction and dinitrogen reduction by nitrogenase are not well understood, requiring new strategies to monitor its structural dynamics during catalytic action. Here we report the cryogenic electron microscopic interrogation of the nitrogenase complex under enzymatic turnover conditions, which has enabled the structural characterization of the nitrogenase reaction intermediates at high resolution for the first time. Our structures show that asymmetry governs all aspects of nitrogenase mechanism including ATP hydrolysis, protein-protein interactions, and catalysis. Furthermore, they reveal several previously unobserved, mechanistically relevant conformational changes near the catalytic iron-molybdenum cofactor that are correlated with the nucleotide-hydrolysis state of the enzyme.

Hannah L. Rutledge↗
DOE OSTI2019

Evaluating Cu/BEA Catalyst Performance with Techno-Economic Analysis to Develop a Market-Responsive Biorefinery Concept Around the Conversion of Methanol to High-Octane Hydrocarbons

A recent advancement in the conversion of methanol to hydrocarbon fuels is the development of a Cu-modified beta zeolite catalyst (Cu/BEA) that exhibits a higher productivity and yield than the parent H-form BEA catalyst in the production of branched C4-C8 hydrocarbons. This Cu/BEA catalyst enables process improvements in the High-Octane Gasoline (HOG) pathway, which operates under lower severity conditions than traditional methanol-to-fuels processes, offering a lower coke formation rate, higher selectivity to C5+gasoline-range hydrocarbons, and subsequently, improved process economics based on a recent process model and techno-economic analysis (TEA). Here, a market-responsive biorefinery concept around methanol and the HOG pathway is presented, where the major C4 products, isobutane and isobutene, serve as versatile intermediates that can either be recycled to increase the yield of the HOG product or directed to jet-fuel range hydrocarbons. Based on simulated recycle experiments with 13C-labeled isobutane, the Cu/BEA catalyst achieved increased yield to the HOG products during DME homologation by activating the co-fed isobutane and incorporating it into the chain growth pathway, as evidenced by the presence of isotopically-labeled 13C in C5+ products. Olefin coupling of an isobutene-rich mixture was also investigated, and the fuel properties of the resulting synthetic kerosene product were within the specifications for a typical jet-fuel. These experimental results were incorporated into an updated Aspen-based process model and TEA to quantify their impact on a market-responsive biorefinery concept. The improvements offered by C4 recycling with the Cu/BEA catalyst result in a decrease in the methanol-to-fuel synthesis cost from 101 cents per gallon of gasoline equivalent (GGE) with the baseline BEA catalyst to 72 cents/GGE, due in part to a significantly increased HOG yield from 40 to 55 GGE/dry-ton biomass. Expanding the process model to direct C4 products to a jet-range hydrocarbon product demonstrated a yield of 42 GGE/dry-ton HOG with 12 GGE/dry-ton distillate, resulting in a minor increase in the fuel synthesis cost to 77 cents/GGE versus the HOG-only case. With continued development, these advancements in fuel yield and reductions in cost position a market-responsive biorefinery around the HOG pathway to be competitive against mature fuel-synthesis technologies from a variety of carbon sources through methanol.

09 BIOMASS FUELS↗
DOE OSTI2012

AGE AND STRUCTURE PARAMETERS OF THE REMOTE M31 GLOBULAR CLUSTER B514 BASED ON HST, 2MASS, GALEX, AND BATC OBSERVATIONS

B514 is a remote M31 globular cluster (GC) which is located at a projected distance of R{sub p} {approx_equal} 55 kpc. Deep observations with the Advanced Camera for Surveys on the Hubble Space Telescope are used to provide accurate integrated light and star counts of B514. By coupling the analysis of the distribution of the integrated light with star counts, we are able to reliably follow the profile of the cluster out to {approx}40''. Based on the combined profile, we study in detail its surface brightness distribution in the F606W and F814W filters and determine its structural parameters by fitting a single-mass isotropic King model. The results showed that the surface brightness distribution departs from the best-fit King model for r > 10''. B514 is quite flat in the inner region and has a larger half-light radius than the majority of normal GCs of the same luminosity. It is interesting that, in the M{sub V} versus log R{sub h} plane, B514 lies nearly on the threshold for ordinary GCs as defined by Mackey and van den Bergh. In addition, B514 was observed as part of the Beijing-Arizona-Taiwan-Connecticut (BATC) Multicolor Sky Survey, using 13 intermediate-band filters covering a wavelength range of 3000-8500 A. Based on aperture photometry, we obtain its spectral energy distributions (SEDs) as defined by the 13 BATC filters. We determine the cluster's age and mass by comparing its SEDs (from 2267 to 20000 Angstrom-Sign , comprised of photometric data from the near-ultraviolet band of the Galaxy Evolution Explorer, 5 Sloan Digital Sky Survey bands, 13 BATC intermediate-band filters, and Two Micron All Sky Survey near-infrared JHK{sub s} filters) with theoretical stellar population synthesis models, resulting in an age of 11.5 {+-} 3.5 Gyr. This age confirms the previous suggestion that B514 is an old GC in M31. B514 has a mass of 0.96-1.08 Multiplication-Sign 10{sup 6} M{sub Sun} and is a medium-mass GC in M31.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Correlation between antiferromagnetic and Mott states in spin orbit coupled Sr 2 Ir O 4 : A study of Sr 2 Ir 1 – x M x O 4 ( M = Fe or Co)

Sr 2 IrO 4 is an archetypal spin-orbit-coupled Mott insulator with an antiferromagnetic state below 240 K. Here we report results of our study on single crystals of Sr 2 Ir 1–x Fe x O 4 (0 ≤ x < 0.32) and Sr 2 Ir 1–x Co x O 4 (0 ≤ x < 0.22). Fe doping retains the antiferromagnetic state but simultaneously precipitates an emergent metallic state whereas Co doping causes a rapid collapse of both the antiferromagnetic and Mott states, giving rise to a confined metallic state featuring a pronounced linearity of the basal-plane resistivity up to 700 K. The results indicate tetravalent Fe 4+ (3d 4 ) ions in the intermediate spin state with S = 1 and Co 4+ (3d 5 ) ions in the high spin state with S = 5/2 substituting for Ir 4+ (5d 5 ) ions in Sr 2 IrO 4 , respectively. The effective magnetic moment closely tracks the Néel temperature as doping increases, suggesting that the spin state of the dopant predominately determines the magnetic properties in doped Sr 2 IrO 4 . Furthermore, all relevant properties including charge-carrier density (e.g., 10 28 /m 3 ), Sommerfeld coefficient (e.g., 19 mJ / mole K 2 ), and Wilson ratio (e.g., 2.6) consistently demonstrate an emergent metallic state that is both robust and highly correlated in the two systems, arising from the percolation of bound states and the weakening of structural distortions. Furthermore, this study strongly indicates that the antiferromagnetic and Mott states are correlated in an unconventional manner in Sr 2 IrO 4 .

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

A reacting multiphase computational flow model for 2,3-butanediol synthesis in industrial-scale bioreactors

The microbe, Zymomonas mobilis, can efficiently convert sugars to 2,3 butanediol (BDO), an important intermediate for downstream chemical products, only in a well-controlled microaerated environment. However, controlling oxygen distribution in industrial-scale bioreactors is challenging, and at-scale BDO production is hard to optimize using traditional engineering methods. This study takes a step towards addressing this problem through a computational model for reacting multiphase flows in large-scale bioreactors. A phenomenological metabolic model was first developed and validated against experiments, and then it was coupled to a multiphase computational fluid dynamics (CFD) solver using a subcycling algorithm for simulating long conversion times (~30 hours). Large-scale (~500 m 3 ) bubble column simulations using this coupled approach demonstrated a 25% improvement in BDO yield with low sparging rates (0.002 m/s) and low height-to-diameter ratio (0.875) compared to a baseline bubble column (35 m height, 5 m diameter) with a superficial gas velocity of 0.06 m/s.

09 BIOMASS FUELS↗