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At least 217 records · Page 12

Large-momentum effective theory

Since the parton model was introduced by Feynman more than 50 years ago, much has been learned about the partonic structure of the proton through a large body of high-energy experimental data and dedicated global fits. However, limited progress has been made in calculating partonic observables such as the parton distribution function (PDFs) from the fundamental theory of strong interactions, quantum chromodynamics (QCD). Recently some advocated for a formalism, large-momentum effective theory (LaMET), through which one can extract parton physics from the properties of the proton traveling at a moderate boost factor such as γ ~ 2 – 5 . The key observation behind this approach is that Lorentz symmetry allows the standard formalism of partons in terms of light-front operators to be replaced by an equivalent one with large-momentum states and time-independent operators of a universality class. With LaMET, the PDFs, generalized PDFs or generalized parton distributions, transverse-momentum-dependent PDFs, and light-front wave functions can all be extracted in principle from lattice simulations of QCD (or other nonperturbative methods) through standard effective field theory matching and running. Future lattice QCD calculations with exascale computational facilities could help one to understand the experimental data related to the hadronic structure, including those from the upcoming electron-ion colliders dedicated to exploring the partonic landscape of the proton. In this work, the progress made in the past few years in the development of the LaMET formalism and its applications is reviewed, with an emphasis on a demonstration of its effectiveness from initial lattice QCD simulations.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Chemical Recommender System: Replacement Suggestions for Small Molecules

The Chemical Recommender System (CRS) is an open-source, high-performance toolkit that enables real-time similarity searches across the complete PubChem database (over 50 million molecules) using commodity hardware. The CRS addresses critical limitations in existing chemical informatics platforms through a novel vector database infrastructure, extensible model integration capabilities, and complete algorithmic transparency. The system implements a vector database deployment with partitioned indexing that achieves a ~60x speedup over traditional approaches. A containerized model integration framework allows researchers to seamlessly incorporate custom predictive models into the full-scale search and scoring pipeline, while complete configurability of search parameters, filtering logic, and scoring functions provides capabilities not available in existing black-box solutions. Beyond structural similarity, the CRS integrates OPERA QSAR models for thermophysical and toxicity predictions, RDKit synthetic accessibility scoring, and user-defined models to compute weighted final replacement scores. The complete system is accessible through an interactive web application supporting real-time progress monitoring, post-processing score re-weighting, automated PDF reporting, and batch processing capabilities.

Nair, Parthiv Anand [Sandia National Laboratories ↗

Fluctuations analysis of spin susceptibility: Néel ordering revisited in dynamical mean field theory

Here in this paper, we revisit the antiferromagnetic (AF) phase diagram of the single-band three-dimensional half-filled Hubbard model on a simple cubic lattice studied within the dynamical mean field theory (DMFT). Although this problem has been investigated extensively in the literature, a comprehensive understanding of the impact of the different one- and, in particular, two-particle local correlation functions of DMFT on the AF transition temperature is still missing. We have, hence, performed a fluctuation analysis of T N with respect to different local bosonic fluctuations (charge, spin, particle-particle) contained in the two-particle vertex of DMFT. Our results indicate that, beyond weak coupling, the screening of the DMFT vertex by local fluctuations leads to an enhancement of T N with respect to a random phase approximation (RPA) like calculation where this vertex is replaced by the bare interaction. The overall suppression of T N in DMFT with respect to RPA is then solely due to the incoherence introduced by the DMFT self-energy in the one-particle Green's functions. This illustrates the Janus-faced role of the local moment formation in the DMFT solution of the Hubbard model, which leads to completely opposite effects in the one- and two-particle correlation functions.

36 MATERIALS SCIENCE↗

Recent Advances in the Application of Functionalized Lignin in Value-Added Polymeric Materials

The quest for converting lignin into high-value products has been continuously pursued in the past few decades. In its native form, lignin is a group of heterogeneous polymers comprised of phenylpropanoids. The major commercial lignin streams, including Kraft lignin, lignosulfonates, soda lignin and organosolv lignin, are produced from industrial processes including the paper and pulping industry and emerging lignocellulosic biorefineries. Although lignin has been viewed as a low-cost and renewable feedstock to replace petroleum-based materials, its utilization in polymeric materials has been suppressed due to the low reactivity and inherent physicochemical properties of lignin. Hence, various lignin modification strategies have been developed to overcome these problems. Herein, we review recent progress made in the utilization of functionalized lignins in commodity polymers including thermoset resins, blends/composites, grafted functionalized copolymers and carbon fiber precursors. In the synthesis of thermoset resins such as polyurethane, phenol-formaldehyde and epoxy, they are covalently incorporated into the polymer matrix, and the discussion is focused on chemical modifications improving the reactivity of technical lignins. In blends/composites, functionalization of technical lignins is based upon tuning the intermolecular forces between polymer components. In addition, grafted functional polymers have expanded the utilization of lignin-based copolymers to biomedical materials and value-added additives. Different modification approaches have also been applied to facilitate the application of lignin as carbon fiber precursors, heavy metal adsorbents and nanoparticles. These emerging fields will create new opportunities in cost-effectively integrating the lignin valorization into lignocellulosic biorefineries.

36 MATERIALS SCIENCE↗

Simulation of the NuScale SMR and Investigation of the Effect of Load-Following on Component Lifetimes

The NuScale SMR has been modelled using the Virtual Environment for Reactor Applications (VERA) multiphysics environment and the results compared with the publicly reported data in the Design Certification Application (DCA). The results show an excellent agreement for the compared axial and radial power distributions, temperature coefficients of reactivity, boron and control rod worths, and fast neutron flux. This NuScale model is then used to investigate the effect of different operational modes on reactor components to determine how flexible load-following operation may affect control rod and reactor pressure vessel (RPV) lifetimes. The control rod degradation is confirmed to primarily affect the silver-indium-cadmium (AIC) rod tip. The degradation rate is observed to follow a non-linear function of core power level where the increase in degradation decreases with insertion depth. For the variation in core power levels expected with current load-following schemes, the total control rod degradation is found to be mild, at 5-10% of usable life per cycle for a reactor operating at <80% power. Nonetheless, this enables load following strategies to be confirmed and/or modified to ensure that control rods do not need to be replaced during the 60+ year life of the reactor. The RPV degradation was found to be almost directly proportional to the core power level and was not overly sensitive to flux shape perturbations. Future work is planned using these damage functions to optimize operation over multiple NuScale SMR units and develop strategies for prognostics and health management.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Integrating Arctic Plant Functional Types in a Land Surface Model Using Above‐ and Belowground Field Observations

Abstract Accurate simulations of high‐latitude ecosystems are critical for confident Earth system model (ESM) projections of carbon cycle feedbacks to global climate change. Land surface model components of ESMs, including the E3SM Land Model (ELM), simulate vegetation growth and ecosystem responses to changing climate and atmospheric CO 2 concentrations by grouping heterogeneous vegetation into like sets of plant functional types (PFTs). Many such models represent high‐latitude vegetation using only two PFTs (shrub and grass), thereby missing the diversity of vegetation growth forms and functional traits in the Arctic. Here, we use field observations of biomass and leaf traits across a gradient of plant communities on the Seward Peninsula in northwest Alaska to replace the original ELM configuration for the first time with nine Arctic‐specific PFTs. The newly developed PFTs include: (1) nonvascular mosses and lichens, (2) deciduous and evergreen shrubs of various height classes, including an alder PFT, (3) graminoids, and (4) forbs. Improvements relative to the original model configuration included greater belowground biomass allocation, persistent fine roots and rhizomes of nonwoody plants, and better representation of variability in total plant biomass across sites with varying plant communities and depth to bedrock. Simulations through 2100 using the RCP8.5 climate scenario and constant PFT fractional areas showed alder‐dominated plant communities gaining more biomass and lichen‐dominated communities gaining less biomass compared to default PFTs. Our results highlight how representing the diversity of arctic vegetation and confronting models with measurements from varied plant communities improves the representation of arctic vegetation in terrestrial ecosystem models.

54 ENVIRONMENTAL SCIENCES↗

Smooth Dispersion Is Physically Appropriate: Assessing and Amending the D4 Dispersion Model

The addition of dispersion corrections to density functionals is essential for accurate energy and geometry predictions. Among them, the D4 scheme is popular due to its low computational cost and high accuracy. However, due to its design, the D4 correction can occasionally lead to anomalies, such as unphysical curvature and bumps in the potential energy surface. We find these anomalies are common in the D4 model, although observable consequences are rarer than in the D3 model for reasons we explain. Nevertheless, we uncover instances of unphysical local minima and stationary points with the D4 scheme and propose two solutions that yield smoother dispersion energy as a function of nuclear position. One is trivial to implement, based on a smoother reparametrization of Gaussian weighting (D4S) to find the effective coordination number. The other replaces Gaussian weighting with soft linear interpolation (D4SL). These new approaches usually remove artificial extremum points, while maintaining accuracy.

Tkachenko, Nikolay V↗

Iron-molybdenum cofactor synthesis by a thermophilic nitrogenase devoid of the scaffold NifEN

The maturation and installation of the active site metal cluster (FeMo-co, Fe 7 S 9 CMo- R -homocitrate) in Mo-dependent nitrogenase requires the protein product of the nifB gene for production of the FeS cluster precursor (NifB-co, [Fe 8 S 9 C]) and the action of the maturase complex composed of the protein products from the nifE and nifN genes. However, some putative diazotrophic bacteria, like Roseiflexus sp. RS-1, lack the nifEN genes, suggesting an alternative pathway for maturation of FeMo-co that does not require NifEN. In this study, the Roseiflexus NifH, NifB, and apo-NifDK proteins produced in Escherichia coli are shown to be sufficient for FeMo-co maturation and insertion into the NifDK protein to achieve active nitrogenase. The E. coli expressed NifDK RS contained P-clusters but was devoid of FeMo-co (referred to as apo-NifDK RS ). Apo-NifDK RS could be activated for N 2 reduction by addition of preformed FeMo-co. Further, it was found that apo-NifDK RS plus E. coli produced NifB RS and NifH RS were sufficient to yield active NifDK RS when incubated with the necessary substrates (homocitrate, molybdate, and S -adenosylmethionine [SAM]), demonstrating that these proteins can replace the need for NifEN in maturation of Mo-nitrogenase. The E. coli produced NifH RS and NifB RS proteins were independently shown to be functional. The reconstituted NifDK RS demonstrated reduction of N 2 , protons, and acetylene in ratios observed for Azotobacter vinelandii NifDK. These findings reveal a distinct NifEN-independent pathway for nitrogenase activation involving NifH RS , NifB RS , and apo-NifDK RS .

Payá-Tormo, Lucía↗

Entangled Photon Pair Source Demonstrator Using the Quantum Instrumentation Control Kit System

Here, we report the first demonstration of using the Quantum Instrumentation and Control Kit (QICK) system on RFSoC-FPGA technology to drive the electro-optic intensity modulator that generate time-bin entangled photon pairs and to detect the photon signals. With the QICK system, we achieve high levels of performance metrics including coincidence-to-accidental ratio exceeding 150, and entanglement visibility exceeding 95%, consistent with performance metrics achieved using conventional waveform generators. We also demonstrate simultaneous detector readout using the digitization functional of QICK, achieving internal system synchronization time resolution of 3.2 ps. The work reported in this paper represents an explicit demonstration of the feasibility for replacing commercial waveform generators and time taggers with RFSoC-FPGA technology in the operation of a quantum network, representing a cost reduction of more than an order of magnitude.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Quantum Instrumentation and Control Kit (QICK) for Quantum Networks

We report the first demonstration of using the Quantum Instrumentation and Control Kit (QICK) system on RFSoC FPGA technology to drive an entangled photon pair source and to detect the photon signals. With the QICK system, we achieve high levels of performance metrics including coincidence-to-accidental ratio exceeding 150, and entanglement visibility exceeding 95%, consistent with performance metrics achieved using conventional waveform generators. We also demonstrate simultaneous detector readout using the digitization functional of QICK, achieving internal system synchronization time resolution of 3.2 ps. The work reported in this paper represents an explicit demonstration of the feasibility for replacing commercial waveform generators and time taggers with RFSoC-FPGA technology in the operation of a quantum network, representing a cost reduction of more than an order of magnitude.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

OPERATING EXPERIENCE AND ITS RELATIONSHIP TO EMBEDDED DIGITAL DEVICES IN SAFETY SYSTEMS

Interest in embedded digital devices (EDDs) for monitoring and providing control of components is increasing and the added functionality digital brings such as diagnostics, displays, control functions is welcomed in both the nuclear and other industries. As a result, pure analog-based components continue to disappear from the industrial I&C marketplace. Equipment with EDDs, also known by related terms such as smart devices, intelligent devices, and digital devices of limited functionality, can include sensors, breakers, priority logic modules, time delay relays, pumps, valve actuators, motor control centers, and uninterruptible power supplies. Not only is equipment consisting of analog and older digital technology being replaced with commercial grade products containing EDDs, but EDDs can also be retrofitted to work with existing components. EDDs may be installed physically within a component, such as in a relay. There are also external devices that some would not consider an EDD, but that operate in almost all technical ways identically to one internal to a component such as in a valve controller. In fact, the digital portions may be located hundreds of feet from the actual component.Due to the potential of being used in an identical manner and without alteration from their application in other industries, operating experience (OpE) for EDDs may be much more applicable than in the case of other more system level devices. Clear separation and independence of functionality provided with EDDs may also allow greater applicability of existing OpE from industry for changes that can be shown not to affect its safety function. However, OpE also demonstrates issues with different conditions between other industries and nuclear power plants, such as issues with undeclared changes or undeclared digital devices and the new failure modes they may introduce, issues with the reporting of OpE in industry, and a lack of transparency into OpE for EDDs.Understanding and addressing these issues will be key in the future use of EDDs in nuclear power plants, but failure rate data is difficult to obtain for EDDs, and lessons learned from the use of EDDs are difficult to collect and identify.Key words: embedded digital device, smart device, operating experience, failure modes

Muhlheim, Michael↗

Spectroscopy and crystallography define carotenoid oxygenases as a new subclass of mononuclear non-heme Fe II enzymes

Carotenoid cleavage dioxygenases (CCDs) are non-heme Fe II enzymes that catalyze the oxidative cleavage of alkene bonds in carotenoids, stilbenoids, and related compounds. How these enzymes control the reaction of dioxygen (O 2 ) with their alkene substrates is unclear. Here, we apply spectroscopy in conjunction with X-ray crystallography to define the iron coordination geometry of a model CCD, CAO1 (Neurospora crassa carotenoid oxygenase 1), in its resting state and following substrate binding and coordination sphere substitutions. Resting CAO1 exhibits a five-coordinate (5C), square pyramidal Fe II center that undergoes steric distortion toward a trigonal bipyramidal geometry in the presence of piceatannol. Titrations with the O 2 -analog, nitric oxide, show a >100-fold increase in iron–nitric oxide affinity upon substrate binding, defining a crucial role for the substrate in activating the Fe II site for O 2 reactivity. The importance of the 5C Fe II structure for reactivity was probed through mutagenesis of the second-sphere Thr151 residue of CAO1, which occludes ligand binding at the sixth coordination position. A T151G substitution resulted in the conversion of the iron center to a six-coordinate state and a 135-fold reduction in apparent catalytic efficiency toward piceatannol compared with the wildtype enzyme. Substrate complexation resulted in partial six-coordinate to 5C conversion, indicating solvent dissociation from the iron center. Additional substitutions at this site demonstrated a general functional importance of the occluding residue within the CCD superfamily. Taken together, these data suggest an ordered mechanism of CCD catalysis occurring via substrate-promoted solvent replacement by O 2 . CCDs thus represent a new class of mononuclear non-heme Fe II enzymes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

A 6th Order Mehrstellen Finite Volume Discretization of Poisson's Equation in Three Dimensions

We discuss the derivation of a new, sixth-order finite volume scheme for Poisson’s equation on 3D Cartesian equispaced grids. The scheme is based on a discretization of the Laplace operator with a compact (Mehrstellen) 27-point stencil. To achieve sixth order convergence the right hand side of the equation is replaced with a discrete operator that involves the discrete Laplace and Biharmonic operators and the sum of discrete fourth-order cross derivatives applied to the charge function. Numerical tests demonstrate the superiority of the proposed method compared to the well known schemes associated with the 7-point and 19-point discretizations of the Laplacian.

97 MATHEMATICS AND COMPUTING↗

High-Temperature Heat Pump Model Documentation and Case Studies

High temperature heat pumps (HTHPs) have the potential to serve two valuable functions in the U.S. industry. First, by valorizing and elevating waste heat streams, HTHPs can improve industrial energy efficiency. Second, by electrifying process heat generation, HTHPs can replace combustion technologies with less carbon-intensive sources of energy and reduce industrial greenhouse gas emissions. In certain applications, the combination of increased efficiency, cost savings, and emissions reduction makes HTHPs a promising component of strategies for industrial electrification and clean energy transition. Researchers at NREL have developed a HTHP model. This model has both a physics-based performance estimation component and an economic evaluation component designed to demonstrate the potential economic competitiveness of HTHPs. This document has three main sections. First, an overview of HTHPs is provided as a literature review of relevant information to provide the reader with state-of-the-art information. Second, a description of the HTHP model is provided along with detailed instructions about how to use the model. Third, case studies are provided to showcase the deployment of the HTHP model.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

Specification Guidance for School Lighting Systems [Slides]

Lighting is a key component to creating a functional and high-quality learning environment for students and staff. LED lighting is a common lighting technology being specified today and many options are available for replacement or integration with existing fluorescent lighting systems. This document intends to help school districts retrofit or replace existing lighting systems in order to improve the classroom and school environment and reduce energy consumption and associated carbon emissions.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

Effect of Carboxylic Acids on Corrosion of Type 410 Stainless Steel in Pyrolysis Bio-Oil

Biomass-derived oils are renewable fuel sources and commodity products and are proposed to partially or entirely replace fossil fuels in sectors generally considered difficult to decarbonize such as aviation and maritime propulsion. Bio-oils contain a range of organic compounds with varying functional groups which can lead to polarity-driven phase separation and corrosion of containment materials during processing and storage. Polar compounds, such as organic acids and other oxygenates, are abundant in bio-oils and are considered corrosive to structural alloys, particularly to those with a low-Cr content. To study the corrosion effects of small carboxylic acids present in pyrolysis bio-oils, type 410 stainless steel (SS410) specimens were exposed in bio-oils with varying formic, acetic, propionic and hexanoic acid contents at 50 °C during 48 h exposures. The specific mass change data show a linear increase in mass loss with increasing formic acid concentration. Interestingly, a mild corrosion inhibition effect on the corrosion of SS410 specimens was observed with the addition of acetic, propionic and hexanoic acids in the bio-oil.

09 BIOMASS FUELS↗

Exomoons in Systems with a Strong Perturber: Applications to α Cen AB

The presence of a stellar companion can place constraints on occurrence and orbital evolution of satellites orbiting exoplanets, i.e., exomoons. In this work we revise earlier orbital stability limits for retrograde orbits in the case of a three-body system consisting of a star, planet, and satellite. The revised limit reads a{sub sat}{sup crit}≈0.668(1-1.236e{sub p}) for e {sub p} ≤ 0.8 in units of the Hill Radius and represents the lower critical orbit as a function of the planetary eccentricity e {sub p}. A similar formula is determined for exomoons hosted by planets in binary star systems, where e {sub p} is replaced with the components of free and forced eccentricity from secular orbit evolution theory. By exploring the dynamics of putative exomoons in α Centauri AB we find that the outer stability limit can be much less than half the Hill Radius due to oscillations in the planetary orbital eccentricity caused by the gravitational interaction with the binary star. We show, furthermore, how the resulting truncation of the outer stability limit can affect the outward tidal migration and potential observability of exomoons through transit-timing variations (TTVs). Typical TTV (rms) amplitudes induced by exomoons in binary systems are ≲10 minutes and appear more likely for planets orbiting the less massive stellar component.

79 ASTRONOMY AND ASTROPHYSICS↗

Let's Get Greedy: The L-Prize Invites Innovators to 'Have It All'

LEDs have arrived. They’re long-lasting, energy-efficient, and priced competitively with the products they’re replacing. Case closed and let’s move on, right? And yet… transformative lighting has the capacity do more, with excellent energy and application efficiency, data-driven functionality, material sustainability, and the ability to make buildings better places to work, live, learn, and heal – for people in all communities. This article on the DOE L-Prize invites competitors to participate in the $12.2 million L-Prize competition. The competition sets ambitious innovation goals for efficacy, quality of light, connectivity, material sustainability, and diversity, equity, and inclusion. LED lighting offers the opportunity to address all of these - to "have it all". The article will be published in the August edition of Lighting Design and Application (LD&A) magazine.

LED Lighting, Efficacy, Lighting Quality, Connecte↗