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At least 289 records · Page 16

Optics Enabled Networks and Architectures for Data Center Cost and Power Efficiency

Bandwidth demand for datacenter networks continues as performance increases and is further fueled by the exploding demand for AI and new HPC workloads. Managing power and costs will require a range of solutions including new networking and workload specialized architectures, composable systems and optical circuit switching. In this study we focus primarily on two topics, examining the benefits of flatter networks (enabled mainly by means of co-packaged-optics-enabled switches) and the utilization improvement potential for composable (disaggregated) systems, while discussing specialized hardware and networks, and optical circuit switching more briefly.

99 GENERAL AND MISCELLANEOUS↗

Chemical trends favoring interstitial cluster formation in bcc high-entropy alloys from first-principles calculations

Achieving high strength and ductility is a common goal in structural alloy design. Body-centered cubic high-entropy alloys (HEAs) commonly highlight the conflict between these properties, with stronger alloys being brittle and vice versa. Recent reports suggest interstitial solutes can be used to overcome this trade-off, in some cases providing both strength and ductility enhancements. This effect has been correlated with interstitial cluster formation, although the conditions favoring their formation remain incompletely understood. Using first-principles calculations of solution energies and diffusivities, we provide insights into thermodynamic and kinetic factors favoring interstitial solute clusters. Among C, N and O solutes, O interstitials display most desirable diffusion kinetics. Further, the results highlight the importance of local composition fluctuations in the HEAs to enable the formation of clusters of appreciable size. The results are explained in terms of bonding and distortion trends across solutes and HEA compositions to provide guidelines for alloy design.

Borges, Pedro P P O↗

Synthesis of Antiperovskite Solid Electrolytes: Comparing Li 3 SI, Na 3 SI, and Ag 3 SI

Prior calculations have predicted that chalcohalide anti-perovskites may exhibit enhanced ionic mobility compared to oxyhalide anti-perovskites as solid-state electrolytes. Herein, the synthesis of Ag-, Li- and Na-based chalcohalide anti-perovskites is investigated using first-principle calculations and in situ synchrotron X-ray diffraction. These techniques demonstrate that the formation of Ag 3 SI is facilitated by the adoption of a common body centered cubic packing of S 2– and I – in the reactants and products at elevated temperatures, with additional stabilization achieved by the formation of a solid solution of the anions. Further, the absence of these two features appears to hinder the formation of the analogous Li and Na anti-perovskites.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Low-frequency lattice phonons in halide perovskites explain high defect tolerance toward electron-hole recombination

Low-cost solution-based synthesis of metal halide perovskites (MHPs) invariably introduces defects in the system, which could form Shockley-Read-Hall (SRH) electron-hole recombination centers detrimental to solar conversion efficiency. Here, we investigate the nonradiative recombination processes due to native point defects in methylammonium lead halide (MAPbI 3 ) perovskites using ab initio nonadiabatic molecular dynamics within surface-hopping framework. Regardless of whether the defects introduce a shallow or deep band state, we find that charge recombination in MAPbI 3 is not enhanced, contrary to predictions from SRH theory. We demonstrate that this strong tolerance against defects, and hence the breakdown of SRH, arises because the photogenerated carriers are only coupled with low-frequency phonons and electron and hole states overlap weakly. Both factors appreciably decrease the nonadiabatic coupling. We argue that the soft nature of the inorganic lattice with small bulk modulus is key for defect tolerance, and hence, the findings are general to other MHPs.

Science & Technology - Other Topics↗

Adoption of AI in the Utility T&D Sector: Use Cases, Consequence, Assessment and Benefits

Digital transformation and utilization of artificial intelligence (AI) in the electric grid are fundamentally changing the industry’s approach to common problems and enabling a broader paradigm shift in grid planning and operations. The change in approach is circularly both enabling and driving modernization, with load growth and reliable management of data center and AI infrastructure shifting away from planning approaches with relatively predictable behaviors and toward a mix of consumer and industrial choices that surpass human cognitive abilities to process. This movement has potential to condition humans to not understand the system on which the AI depends, while requiring it for development of the necessary infrastructure. Approaches which would address most likely grid conditions and events, such as faults, aging of equipment, and weather, now must also account for large loads which shift not based upon weather or time of day, but the computational load. Quantifying computational load is independent of the traditional grid forecasting variables, where a data center’s aggregate load is determined by user and AI system behavior and decoupled from normal grid planning and operations. AI is both the cause and solution for these challenges, with new grid planning tools integrating massive amounts of decisions into frameworks.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Radiolytic degradation of formic acid and formate in aqueous solution: modeling the final stages of organic mineralization under advanced oxidation process conditions

The successful use of advanced oxidation processes to treat aqueous solutions containing undesirable organic species requires the degradation of these species to lower molecular weight, lower hazard compounds. Safe application of this technology requires a thorough understanding of the mechanisms of degradation. These oxidative transformations are mainly initiated by the reactions of reactive oxygen species, particularly hydroxyl radicals. These react with organic molecules to generate carbon-centered radicals. In the presence of dissolved oxygen, the carbon-centered radicals are next converted to peroxyl radicals, which then decay to lower molecular weight species by multiple mechanistic pathways. Formic acid and its conjugate base formate are the last stable chemical species produced immediately before the complete mineralization of any organic molecule undergoing oxidative degradation in aqueous solution. Once understood, the radical-induced chemistry of formic acid/formate under these conditions has wide applicability in all advanced oxidation technologies. To develop this quantitative knowledge, here we have performed a series of 60 Co gamma irradiation studies on aqueous formic acid/formate over different pH and solution conditions. The measured species concentration changes, as a function of applied dose, are compared with the predictions of a kinetic computer model constructed from literature reactions and reported rate coefficients. The excellent agreement found between the results and modeling gives confidence in the mechanism presented here and provide the first complete computer model for the radiolytic degradation of formic acid in water.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Ultra-low thermal resistance and pressure drop copper and copper-tungsten diamond-shaped pin fin cold plates for liquid cooling of electronics

Modern and future data centers face increasing cooling challenges due to increasing chip thermal design power and die size, along with the need to reduce energy consumption used for cooling. High performance cooling solutions that maintain a low chip junction temperature are needed to ensure electronics reliability. This work develops an ultra-low thermal resistance and low pressure drop 75 mm × 75 mm cold plate, intended for next-generation electronics cooling. The cold plate features an array of diamond-shaped pin fins and integrated copper tungsten heat spreader, selected for its low coefficient of thermal expansion which reduces thermomechanical deformation and allows for closer integration of the cold plate with silicon dies. Starting with 300 candidate designs, three-dimensional computational fluid dynamics simulations predict the thermal-hydraulic performance of cold plate subsections. The highest performing geometries are evaluated with high fidelity simulations. Four cold plates are manufactured for experiments: three with diamond-shaped pin fins and one with straights fins for comparison purposes. The cold plates are fabricated from copper-tungsten (CuW), copper (Cu), or aluminum-silicon-magnesium alloy (AlSi10Mg). The diamond-shaped pin fins achieve a roughly 15 % lower thermal resistance compared to the conventional straight fin microchannel. The highest performing design achieves a chip-to-coolant (including thermal interface material) thermal resistance of 9.0 K/kW in CuW and 6.9 K/kW in Cu under a 1 kW heat load with an inlet-to-outlet pressure drop of 9.0 kPa and water as the working fluid. This work demonstrates ultra-low thermal resistance and pressure drop cold plates for large die, high heat load applications, and shows that CuW is an attractive cold plate material for improved reliability in next generation data center cooling.

Coefficient of thermal expansion↗

Improving Data Center Energy Efficiency Through End-to-End Cooling Modeling and Optimization. Final Report

This report summarizes the development and demonstration of the three features developed for the DOE project “Improving Data Center Energy Efficiency through End-to-End Cooling Modeling and Optimization” (Award No. DE-EE0007688). The development of the three software features, Feature 1: Optimization of Cooling System Operation, Feature 2: Optimization of Airflow Management System, and Feature 3: Simultaneous Optimization of Airflow Management and Cooling Systems, are described first. Feature 1 is implemented in Phase 1 of the project and demonstrates 15% energy savings from cooling system optimization by applying the proposed retrofit solutions. Feature 2 is implemented in Phase 2 and the assessments show cooling energy-saving potential between 19.3% and 54.0%, depending on the energy-saving measures employed. In addition, investigating the energy saving potential for a hypothetical simple data center shows about 6.8% energy savings by optimizing the server load placement. Feature 3 is implemented in Phase 3 and the results show energy savings of 53.4% and 74.6% for the two partner data centers, respectively, compared to the baselines defined in Phase 1. Lastly, the project outcomes including software releases and publications are discussed.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

High-throughput synthesis and corrosion behavior of sputter-deposited nanocrystalline Al x (CoCrFeNi) 100-x combinatorial high-entropy alloys

High-entropy alloys (HEAs) are inherently complex and potentially span a vast composition space, making their research and discovery challenging. In the present study, high-throughput synthesis of an Al x (CoCrFeNi) 100-x combinatorial material library covering x = 4.5–40 atomic percent Al is achieved, using magnetron cosputtering. The effects of Al on the microstructure and corrosion behavior are investigated. With the increased amount of Al, crystal-structures of thin films transform from face-centered cubic (FCC) to body-centered cubic (BCC). Both the FCC and BCC thin films demonstrate a uniform elemental distribution. Corrosion characteristics of combinatorial samples immersed in the 3.5 wt% (wt%) NaCl solution are evaluated via electrochemical tests. Complementary X-ray photoelectron spectroscopy analysis reveals the compositional variation of passivated films formed on the sample surface after immersion. The results show that the Al x (CoCrFeNi) 100-x HEA thin films possess outstanding corrosion-resistant properties, but the resistance diminishes with the increasing Al content. The decreased corrosion resistance is revealed to be directly related to the constituents of passivated films.

36 MATERIALS SCIENCE↗

Physical interpretation of large Lorentz violation via Weyl semimetals

The physical intepretation of effective field theories of fundamental interactions incorporating large Lorentz violation is a long-standing challenge, known as the concordance problem. In condensed-matter physics, certain Weyl semimetals with emergent Lorentz invariance exhibit large Lorentz violation, thereby offering prospective laboratory analogues for exploration of this issue. We take advantage of the mathematical equivalence between the descriptions of large Lorentz violation in fundamental and condensed-matter physics to investigate the primary aspects of the concordance problem, which arise when the coefficients for Lorentz violation are large or the observer frame is highly boosted. Using thermodynamic arguments, we present a physical solution to the concordance problem and explore some implications.

Lorentz violation↗

New Laboratory and Astrophysical Probes of Physics Beyond the Standard Model (Final Technical Report)

The first of these directions centers on new ideas in dark matter detection. As experimental scrutiny narrows the window for new physics at the weak scale, it has become apparent that the solution to the dark matter mystery may not reside there. Theoretical developments such as the hidden sector/valley paradigm have, at the same time, shown that compelling theories of dark matter reside below the weak scale. Searching for dark matter at lower mass scales requires looking beyond the current paradigm of dark matter direct detection based on nuclear recoils. It is the goal of this project to provide new ideas to guide the experimental program looking for light dark matter. I am actively proposing ideas for detecting dark matter as light as a meV, well beyond the current focus of GeV-TeV scale dark matter. Some of the ideas I have proposed, such as superconducting, superfluid, and polar material targets, are actively being developed into experiments. My group will provide the relevant calculations to determine dark matter reach, providing crucial input to experiment on which targets should be developed. We will also provide an effective field theory framework to understand which types of experiments are most sensitive to each interaction type. The second of these directions is on probes of dark matter substructure as a mean to constrain, or observe, models of dark matter. The standard ΛCDM paradigm assumes that the dark matter density perturbations are adiabatic, scale invariant, and produced during inflation. However, many standard models of dark matter will produce modifications of this prediction, such as axion models with symmetry broken below the inflationary scale. Remarkably, we have limited direct measurements of the dark matter clumpiness at mass scales below dwarf galaxies. This allows for the possibility of observing modifications from vanilla ΛCDM due to particle dynamics. In many cases, simulations of dark matter structure in the presence of non-scale invariant fluctu- ations are understudied or completely lacking. I plan to develop both theoretical predictions for small scale structure in models with additional matter power on small scales, as well as observa- tional probes of small scale halos or clumps. One idea I have been recently focused on is pulsar timing, though my group will pursue a variety of lensing and astrometric probes. Lastly, the most risky direction involves spacetime fluctuations from quantum gravity. I showed that if one assumes that metric fluctuations in the Minkowski vacuum, at a surface separating a region in and out of causal contact (which we call a “horizon”), are determined by standard thermodynamic considerations at horizon, these metric fluctuations are large enough to observe in an interferometer with similar sensitivity to LIGO. In a follow-up paper we showed that these assumption holds for the vacuum in AdS/CFT. In future work, I plan to connect this work to recent soft graviton results, to frame this work in a concrete Randall-Sundrum model, and to work out concrete phenomenological predictions from the model. This work unquestionably takes a less trodden path, and works well as part of a well-rounded portfolio of less and more risky ideas. Particle physics is currently at a juncture which requires bold exploration of qualitatively new directions. This proposal outlines some of my plans over the coming years in these directions, leaving room also for surprises.

79 ASTRONOMY AND ASTROPHYSICS↗

Biodegradable transient battery built on core-double-shell zinc microparticle networks

A transient or biodegradable battery is provided having a filament structure that limits the speed of reaction allowing for a longer duration of battery power with a controlled current limit. In one embodiment, the filament may be constructed of zinc microparticles or nanoparticles having a thin outer insulation whereby a chemical reaction at the center core results in the progressive disintegration of the insulation revealing more core material. In one embodiment, microparticles or nanoparticles are coated with outer layers of chitosan and Al2O3 nanofilms, respectively, with designable discharge current and battery lifespan by controlling the exposed cross-sectional area of the zinc microparticle center core and the length of the filament, respectively. This novel structure of biodegradable battery provides improved control of battery life and power output, providing a promising solution to power transient medical implants.

Wang, Xudong↗

Isolation of Inner-Sphere Aquo Complexes of Samarium(II)

The cis-anti-cis and cis-syn-cis isomers of [Sm(dicyclohexano-18-crown-6)(H 2 O) 2 ]I 2 exhibiting trans water molecules bound to the Sm 2+ ion have been isolated and characterized. Sm 2+ possesses an electrochemical potential sufficient for water reduction, and thus these complexes add to the recent body of evidence that the oxidation of Sm 2+ by water can operate by a mechanism that is not straightforward. These complexes are obtained by the direct addition of stoichiometric amounts of water to solutions of the respective Sm(dicyclohexano-18-crown-6)I 2 isomers under an inert atmosphere. The parent complex, Sm(dicyclohexano-18-crown-6)I 2 , lacking coordinating water molecules can be obtained through rigorous exclusion of water. It was determined that the bulky cyclohexano-substituents deter intramolecular interactions between [Sm(dicyclohexano-18-crown-6)(H 2 O) 2 ]I 2 complexes and slow the oxidization of the metal centers. The extent of the stability of these complexes to the presence of water has been further probed through cyclic voltammetry, where it was found that the redox potential of both isomers of [Sm(dicyclohexano-18-crown-6)(H 2 O) 2 ]I 2 maintains quasi-reversible behavior with a 50,000-fold excess of water to Sm 2+ in solution with the cis-syn-cis complex being quasi-reversible at even higher concentrations of water. Solution-phase spectroscopy of these complexes in acetonitrile shows a corresponding hypsochromic shift of the Sm 2+ 4f → 5d transition typically observed in the visible region from Sm 2+ complexes. Here, the crystalline compounds obtained in this study support solid-state spectroscopic trends observed from other Sm 2+ crown-ether complexes containing iodide counterions, wherein the proximity of the iodide ions to the metal center determines whether the complex can exhibit 4f → 4f photoluminescence.

Crystals↗

Optimization Algorithm for Criticality Experiment Design Using Whisper

Many criticality experiments performed to aid in nuclear data evaluation are designed to maximize the sensitivity of the system’s effective neutron multiplication factor to a certain nuclide reaction pair over an energy region of interest. This is typically done by evaluating possible designs in a transport code such as MCNP and selecting the one with the highest desired sensitivity. A designer has many tools to try to maximize this sensitivity such as different moderators, reflectors, fuels, and geometries. This balancing act of identifying a critical and maximally sensitive system become very computationally expensive as more variables are added and higher precisions are desired. In order to identify these optimal configurations more efficiently a Particle Swarm Optimization (PSO) algorithm coupled with MCNP has been developed by Los Alamos National Laboratory (LANL). This algorithm has been used to design two upcoming criticality experiments that will be performed at the National Criticality Experiments Research Center (NCERC), located at the Nevada National Security Site, and operated by LANL, the only general-purpose critical experiments laboratory in the United States. PSO uses a population (swarm) of candidate solutions (particles) on a search space of dimensions such as moderator and reflector thicknesses or enrichments and concentrations. These particles move around the search space from generation to generation according to simple rules. Eventually, the swarm converges on the configuration that is both critical and maximally sensitive to a piece of nuclear data. PSO is well suited for criticality experiments as the algorithm is agnostic to the underlying physics, meaning it is effective on many different experimental setups. This algorithm has been modified to maximize the nuclear data similarity coefficient between an application case and an experiment aimed at replicating the application case using WHISPER, a nuclear criticality safety analysis tool. This allows for the efficient design of critical experiments informed by nuclear data sensitives.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Physical Sciences Vistas: Issue 4 2021

In this issue of Physical Sciences Vistas we highlight examples of “excellence in nuclear security.” In this issue, highlights of our outstanding work supporting the Laboratory’s nuclear security enterprise include the following: The complete refurbishment of Sigma’s surface finishing lab. Pride in the lab’s revitalized condition on the part of the operations and R&D staff responsible for this complex operation is well justified. Development of advanced materials and processes enabling next-generation weapons designs, much of which has been facilitated by projects supported by the Laboratory Directed Research and Development Program. The use of proton radiography in illuminating elements important to validating high explosive burn models. The experimental series was a collaboration between Los Alamos researchers and staff at Lawrence Livermore and Sandia national laboratories and the United Kingdom’s Atomic Weapons Establishment. Deployment of a sophisticated remote handling unit to safely transfer highly radioactive materials required to support mission-critical projects. The skillful swap of an electrical transformer at the Los Alamos Neutron Science Center (LANSCE). The deliberate operation restored power to the accelerator in less than estimated time. A look at George Goff ’s role in translating fundamental science into applied solutions essential to the Lab’s nuclear security mission.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Short-lived metal-centered excited state initiates iron-methionine photodissociation in ferrous cytochrome c

Abstract The dynamics of photodissociation and recombination in heme proteins represent an archetypical photochemical reaction widely used to understand the interplay between chemical dynamics and reaction environment. We report a study of the photodissociation mechanism for the Fe(II)-S bond between the heme iron and methionine sulfur of ferrous cytochrome c . This bond dissociation is an essential step in the conversion of cytochrome c from an electron transfer protein to a peroxidase enzyme. We use ultrafast X-ray solution scattering to follow the dynamics of Fe(II)-S bond dissociation and 1 s 3 p (Kβ) X-ray emission spectroscopy to follow the dynamics of the iron charge and spin multiplicity during bond dissociation. From these measurements, we conclude that the formation of a triplet metal-centered excited state with anti-bonding Fe(II)-S interactions triggers the bond dissociation and precedes the formation of the metastable Fe high-spin quintet state.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Contributions of vegetation heterogeneity within tower footprint to CO 2 flux estimations through graph neural network modeling

Net ecosystem exchange of CO 2 (Fc) measured directly by eddy covariance towers is based on various assumptions, including large, flat and homogenous land cover type. In reality, often a tower site is not large enough for flux measurements, and landscapes consist of patches of different land cover types within the flux footprint. In addition, some portions of fluxes are contributed by different cover types when a footprint exceeds the size of the target ecosystem. The contributions of non-dominant patches to Fc are often ignored. Here, in this study, we propose a novel integrated modeling framework that combines random forest (RF) and XGBoost with a residual correction module based on a deep graph convolutional network (DeeperGCN) to simulate Fc for seven flux measurement sites in southwest Michigan. High-resolution remote sensing vegetation indices, soil properties, meteorological variables, and footprint-weighted spatial features were used as model inputs at three spatial resolutions (10 m, 20 m, 30 m), and their importance in predicting Fc with DeeperGCN was assessed. We found that residual correction using DeeperGCN significantly improved prediction accuracy, with the R 2 increasing from 0.9098 to 0.9479 for RF and from 0.9235 to 0.9433 for XGBoost. At site level, the maximum improvement in R 2 reached 0.1617. Paired t-tests confirmed that these improvements were statistically significant (p < 0.05). Among all predictors, leaf area index and incoming shortwave radiation emerged as the dominant drivers of spatial residual variation, followed by precipitation, relative humidity, and selected vegetation indices. The 20 m resolution yielded the best balance between model performance and computational efficiency. In conclusion, our modeling framework effectively captures both spatial heterogeneity and nonlinear interactions, offering a robust solution for spatially explicit flux modeling in structurally diverse ecosystems beyond the study sites.

footprint model↗

Toward Higher-order Accuracy in Self-gravitating Hydrodynamics

High-order algorithms have emerged in numerical astrophysics as a promising avenue to reduce truncation error (proportional to a power of the linear resolution Δ x ) with only a moderate increase to computational expense. Significant effort has been placed in the development of finite-volume algorithms for (magneto)hydrodynamics; however, state-of-the-art astrophysical simulations tightly couple a plenitude of physics, additionally including gravity, photon transport, cosmic-ray transport, chemistry, and/or diffusion, to name a few. Algorithms frequently operator-split this additional physics (often a first-order error in time) and/or adopt a model wherein their evaluation is limited to second-order accuracy in space. In this work, we present a fourth-order-accurate finite-volume scheme for self-gravitating hydrodynamics on a uniform Cartesian grid. The method supplies source terms for the gravitational acceleration ( ρ g ) and gravitational energy release ( ρ v · g ) associated with fourth-order-accurate solutions to the Poisson equation. Our scheme (1) guarantees the conservation of total linear momentum while (2) decreasing (in proportion to Δ x 4 ) the effects of spurious heating and/or cooling associated with truncation error in the gravity. We demonstrate expected convergence rates for the algorithm by measuring errors in test problems evolving self-gravity modified linear waves and 3D polytropic equilibria. We test robustness of the algorithm by integrating an induced “inside-out” adiabatic collapse. We also discuss a method to smoothly downgrade the solution to second-order spatial accuracy to avoid spurious overshoots near steep density and/or pressure gradients.

79 ASTRONOMY AND ASTROPHYSICS↗