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DOE OSTI2023

Exploring the Limits of Cooling for Extreme Heat Flux Applications: Data Centers and Power Electronic

We developed an Extreme Heat Flux Micro-cooler (EHFµ-C) capable of removing heat flux of ~1 kW/cm 2 with a small temperature rise ~10°C. This represents greater than 10× reduction in thermal resistance compared to the state-of-the-art single-phase cooling technologies (~0.5 cm 2 -°C/W) that greatly increases the efficiency, resulting in improved performance and reliability for microprocessors and power electronics. The EHFµ-Cooler utilizes liquid wicking (no pump) and thin-film evaporation in a 30 µm thick wick porous microstructure such as copper inverse opal (CIO), silicon and AlN pin fins along with a 3D manifold (copper wiremesh and silicon) with liquid routing and vapor extraction channels achieving an unprecedented vapor quality ~ >0.9. The proposed EHFµ-Cooler significantly reduces device temperature, resulting in 25-50% improvement in reliability and device performance. Based on very conservative estimates, the total energy saving for data centers due to improved performance can be 6 billion kWh/year (>$300M). Better cooling, leading to more efficient, higher performance and more reliable power electronics, would save the nation 3 Quad of primary energy in 2030. Just for automotive application, a 10% increase in fuel efficiency for SiC-based power electronics equates to >20 million gallons of fuel savings annually. The proposed EHFµ-Cooler technology ensures the United States maintains its technological lead in high-performance computing and high-power electronics, while at the same time improving the energy efficiency, and as a result reducing energy-related emissions such as greenhouse gases.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2020

A Quick Route to Multiple Highly Potent SARS-CoV-2 Main Protease Inhibitors**

The COVID-19 pathogen, SARS-CoV-2, requires its main protease (SC2M Pro ) to digest two of its translated long polypeptides to form a number of mature proteins that are essential for viral replication and pathogenesis. Inhibition of this vital proteolytic process is effective in preventing the virus from replicating in infected cells and therefore provides a potential COVID-19 treatment option. Guided by previous medicinal chemistry studies about SARS-CoV-1 main protease (SC1M Pro ), we have designed and synthesized a series of SC2M Pro inhibitors that contain β-(S-2-oxopyrrolidin-3-yl)-alaninal (Opal) for the formation of a reversible covalent bond with the SC2M Pro active-site cysteine C145. All inhibitors display high potency with K i values at or below 100 nM. The most potent compound, MPI3, has as a K i value of 8.3 nM. Crystallographic analyses of SC2M Pro bound to seven inhibitors indicated both formation of a covalent bond with C145 and structural rearrangement from the apoenzyme to accommodate the inhibitors. Virus inhibition assays revealed that several inhibitors have high potency in inhibiting the SARS-CoV-2-induced cytopathogenic effect in both Vero E6 and A549/ACE2 cells. Two inhibitors, MPI5 and MPI8, completely prevented the SARS-CoV-2-induced cytopathogenic effect in Vero E6 cells at 2.5-5 μM and A549/ACE2 cells at 0.16-0.31 μM. Their virus inhibition potency is much higher than that of some existing molecules that are under preclinical and clinical investigations for the treatment of COVID-19. Our study indicates that there is a large chemical space that needs to be explored for the development of SC2M Pro inhibitors with ultra-high antiviral potency.

3C-like protease↗

DOE OSTI2023

Renormalons in the energy-energy correlator

The energy-energy correlator (EEC) is an observable of wide interest for collider physics and Standard Model measurements, due to both its simple theoretical description in terms of the energy-momentum tensor and its novel features for experimental studies. Significant progress has been made in both applications and higher-order perturbative predictions for the EEC. Here, we analyze the nature of the asymptotic perturbative series for the EEC by determining its analytic form in Borel space under the bubble-sum approximation. This result provides information on the leading and subleading nonperturbative power corrections through renormalon poles. We improve the perturbative convergence of the $\overline{MS}$ series for the EEC by removing its leading renormalon using an MSR scheme, which is independent of the bubble-sum approximation. Using the leading MSR scheme power correction determined by fits to thrust, we find good agreement with EEC OPAL data already at O(α$^{2}_{s}$).

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2022

Transverse Λ polarization in e + e – processes within a TMD factorization approach and the polarizing fragmentation function

We perform a re-analysis of Belle data for the transverse Λ and Λ¯ polarization in e + e – annihilation processes within a transverse momentum dependent (TMD) factorization approach. We consider two data sets, one referring to the associated production of Λ’s with a light unpolarized hadron in an almost back-to-back configuration, and one for the inclusive Λ production, with the reconstruction of the thrust axis. We adopt the Collins-Soper-Sterman framework and employ the recent formulation on the factorization of single-inclusive hadron production. This extends a previous phenomenological study carried out in a more simplified TMD approach, leading to a new extraction of the polarizing fragmentation function (FF). While confirming several features of the previous analysis, here we include the proper QCD scale dependence of this TMD FF and carefully exploit the role of its nonperturbative component. Here, the compatibility, within a unique TMD factorization scheme, of double and single-inclusive hadron production is discussed in detail. Moreover, we consider another data set for inclusive Λ production, at much larger energies, from the OPAL Collaboration, in order to test the consistency of the entire approach. Finally, we elaborate on some fundamental issues like the role of SU(2) isospin symmetry and the heavy quark contributions.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2021

A multi-agent approach to distribution system fault section estimation in smart grid environment

We report that Multi-Agent Systems (MAS) are seen from different areas as one of the paramount trends for the next generation of power systems. Numerous published studies about MAS discuss its utilization in power distribution networks but none focuses on the prior step to restoration and self-healing that is fault section estimation. This paper aims to show how MAS can improve the utilities’ reliability indexes and consumer satisfaction by overcoming the multiple fault section estimation problem. In order to do this, the authors considered using MAS as a means of communication between smart meters. The purpose of smart meters usage is to employ devices that are already present in smart grids, mainly because of their reading and saving data capacity. The proposed method was tested on a radial feeder generated by the authors. The network was built on HYPERSIM, a software platform of OPAL-RT Technologies. The simulation results show that this MAS provides speed, efficiency, and automation for the process of fault section estimation.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2026

Adaptation of virtual synchronous generators to dynamic conditions in power grids

Virtual synchronous generators (VSGs) are widely adopted as grid-forming controls for inverter-based resources. However, when grid conditions vary significantly as characterized by changes in short-circuit ratio (SCR) and the reactance-to-resistance (X/R) ratio, fixed-gain designs and the commonly used P–Q decoupling assumption can become inaccurate. Such conditions can degrade transient power performance, leading to oscillations, prolonged settling, and overshoot, particularly in stiff-grid operating points. This paper quantifies how grid strength and impedance-dependent coupling affect the active–reactive power dynamics of a conventional VSG over a broad range of SCR and X/R values. An adaptive VSG tuning framework is then developed by combining (i) a coupling-explicit, impedance-parameterized state-space model to enable systematic controller synthesis, (ii) a full-state-feedback law designed via pole placement to meet prescribed damping and settling-time specifications, and (iii) a physics-informed neural network (PINN)–based online grid-impedance estimator that updates controller gains in real time as grid conditions vary. Offline simulations in MATLAB/Simulink and real-time validation on an OPAL-RT platform show that the proposed method preserves consistent damping and settling behavior with reduced overshoot across wide SCR and X/R ranges, compared with fixed-gain VSG baselines.

Adaptive control↗

DOE OSTI2020

Composite Structured Surfaces for Durable Dropwise Condensation

Dropwise condensation of steam on hydrophobic substrates has a 10X higher heat transfer coefficient compared to filmwise condensation. To promote dropwise condensation, low surface energy hydrophobic coatings (polymers) are typically utilized. The low intrinsic thermal conductivity (k < 1 W/(m · K)) of polymers, coupled with high heat transfer coefficient of dropwise condensation (100 kW/(m 2 · K)), necessitates that the coating be thin (< 1µm) in order to avoid reducing the overall heat exchanger conductance. However, thin polymeric films easily degrade. The two opposing requirements result in the need for optimization between the durability (thick coating) and the heat transfer (thin coating). To enable high thermal conductivity in thicker coatings, we develop metal-polymer structured surfaces. By using porous structures as inter-connected heat-conducting backbones that are filled with hydrophobic materials, we enable tuning of the coating effective thermal conductivity and surface energy. Three metal structures were studied; micro/nanowires, inverse opals, and sintered spheres. Heat transfer performance was calculated using three-dimensional finite element method simulations with two distinct boundary conditions; convection at the walls and isothermal walls. Interestingly, the overall conductance shows up to 40% difference depending on the boundary condition used in calculating the composite coating effective thermal conductivity. We use our model to predict the heat transfer performance as a function of metal fraction by volume and by surface area for condensation. By coupling our thermal simulations with a previously verified analytical model for predicting wetting behavior on heterogeneous surfaces, we propose a regime map to predict dropwise-to-filmwise transition. Furthermore, our work not only forms a starting point for the development of durable dropwise condensing surfaces, it identifies important considerations needed for computing effective thermal conductivity of composites.

42 ENGINEERING↗

DOE OSTI2021

Transverse Λ polarization in e + e - collisions

In this paper we study transverse polarization of hyperons in single-inclusive leptonic annihilation. We show that when the transverse momentum of the baryon is measured with respect to the thrust axis, a transverse momentum dependent (TMD) factorization formalism is required and the polarization is generated by the TMD polarizing fragmentation function (TMD PFF), D 1 T ⊥ . However, when the transverse momentum of the baryon is measured with respect to the momentum of the initial leptons, a collinear twist-3 formalism is required and the polarization is generated by the intrinsic collinear twist-3 fragmentation function D T . Thus while these measurements differ from one another only by a change in the measurement axis, they probe different distribution functions. Recently, Belle measured a significant polarization in single-inclusive baryon production as a function of the transverse momentum with respect to the thrust axis. However, this data can in principle be re-analyzed to measure the polarization as a function of the transverse momentum of the baryon with respect to the lepton pair. This observable could be the first significant probe of the function, D T . In this paper, we first develop a TMD formalism for polarization; we then present a recent twist-3 formalism that was established to describe polarization. Using the TMD formalism, we demonstrate that the polarization at OPAL and Belle can be described using the twist-2 TMD factorization formalism. Finally, we make a theoretical prediction for this polarization in the collinear twist-3 formalism at Belle.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2022

Integrated Experimental and Modeling Study of Geochemical Reactions of Simple Fracturing Fluids with Caney Shale

Interactions between rock minerals and hydraulic fluids directly impact the geochemical and geomechanical properties of shale formations. However, the mechanisms of geochemical reactions in shale unconventional reservoirs remain poorly understood. Here, to investigate the geochemical reactions between shale and hydraulic fracturing fluids, a series of batch reactor experiments were undertaken. Three rock samples with different mineralogical compositions and three fluid samples of different compositions (deionized water, deionized water + 2% potassium chloride (KCl), and deionized water + 0.5% choline chloride (C 5 H 14 ClNO) were used. Experiments were undertaken at reservoir temperature and atmospheric pressure. Elemental compositions of effluents after 1, 3, 7, 14, 28 days were analyzed using Inductively Couple Plasma Mass Spectrometry (ICP-MS). Medical Computed Tomography (CT) scan and X-ray Fluorescence (XRF) were conducted on the entire core run to help upscale results obtained from rock-fluid interaction experiments. Geochemical modeling using a reactive simulator, TOUGHREACT, was undertaken to corroborate experimental results. Results show that lower pH triggered high dissolution rates in the rock samples, especially the carbonate components. As pH increased, the rate of dissolution declined significantly, though for most cases dissolution still continued. Observed dissolved silica concentrations were much higher than the quartz solubility, suggesting that much of the silica originates from more soluble silica polymorphs and possibly desorption from clay mineral exchange sites. Concentration of most elemental species in solution increased but aluminium and magnesium concentrations declined rapidly following initial entry into solution. Geochemical modeling corroborated the conclusions regarding mineral dissolution and precipitation observed from experiments, notably; the dissolution of calcite and oxidation of pyrite in reacted shale samples, the likely presence of silica polymorphs such as opal, chalcedony or amorphous silica in these samples, and the reduction of Al and Mg concentrations in solution by precipitation of secondary aluminosilicate phases. The de-flocculation of clay minerals during reaction implies fines migration after hydraulic fracturing. This is detrimental to reservoir productivity as clay fines are displaces and lodged within the micro and nano-fractures created during fracturing. The immediate consumption of aluminium and magnesium also has implications on blockage of hydrocarbon pathways due to precipitation of new minerals in these locations.

04 OIL SHALES AND TAR SANDS↗

DOE OSTI2020

Connecting Hindered Transport in Porous Media across Length Scales: From Single-Pore to Macroscopic

Hindered mass transport is widely observed in various porous media, including filtration membranes and porous rocks. However, there is no universal model capable of predicting transport in porous media due to the heterogeneity of porous structures and the complexity of the underlying microscopic mechanisms, including electrostatic and hydrodynamic effects. Here, we used a highly ordered porous medium (i.e. a silica inverse opal film) as a model system to directly explore the effects of geometric parameters (i.e. pore size, pore throat size and tracer particle size) and microscopic interaction parameters (e.g. controlled by ionic strength) on nanoparticle transport in porous environments using three-dimensional single-particle tracking. We found a linear scaling relation between the macroscopic diffusion coefficient and microscopic diffusion behaviors and a combination of parameters associated with microscopic features and phenomena, including both geometric effects and particle-level interactions. The proportionality coefficient relating micro and macro behaviors was complex and related to the connectivity of the matrix and pore-size variation, which could lead to tortuous diffusion pathways, hindering macroscopic transport. Furthermore, these findings provide important insights into nanoparticles and macromolecules transport in various porous media.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

On an Extensive Late Hydrologic Event in Gale Crater as Indicated by Water‐Rich Fracture Halos

Abstract We analyze spatially pervasive, light‐toned “halos” associated with fractures in a sedimentary unit (Stimson) of Gale crater, Mars, and report a similar network of halos discovered in a separate geologic group (Bradbury). Through a dedicated active neutron measurement campaign, we provide independent confirmation of the water‐rich nature of these features. Together with mineralogical and geochemical data, these features are consistent with abundant hydrated amorphous silica (opal‐A). We suggest that the mineral and amorphous assemblages are indicative of formation under low‐temperature and predominantly low‐pH conditions (passive silica enrichment) with minor contribution of silica (active silica enrichment) from adjacent units. We show that there is significant amorphous silica in the array of sedimentary rocks in Gale crater, allowing them to play a role in an active silica enrichment phase of halo formation. We suggest that the involved alteration event was short lived and our finding of vast halo networks in a distant, older unit implies a more vast network of hydrologic subsurface conduits than previously known. This relatively recent subsurface hydrologic system was present long after the transition from a warm and wet to a cold and dry Martian environment, extending the habitability conditions on Mars to an epoch that is generally considered not favorable for life on the surface. Finally, our bulk H quantification of these features, which ranges from ∼3–6 wt% H 2 O‐equivalent‐H, suggests that the amorphous material in halos hosts ample supplies of readily released water, making them a considerable resource at the otherwise dry Martian equator.

Gabriel, Travis S. J.↗

DOE OSTI2021

Episodic Earthquake Swarms in the Mineral Mountains, Utah Driven by the Roosevelt Hydrothermal System

Over 1,000 earthquakes (-2.0 < M < 2.0), identified using a matched-filter method, occurred in the Mineral Mountains, Utah between 2016 and 2019. The enhanced catalog is complete down to M -0.9 and contains roughly 15 times more events than originally cataloged. Earthquake relocation of ~800 earthquakes shows that activity is concentrated in a <2 km long E-W striking narrow zone, ~4 km east of the Roosevelt hydrothermal system. Two fault orientations, both N-S and E-W parallel to the Opal Mound and Mag Lee faults, respectively, are observed after computing composite focal mechanisms of highly similar earthquakes. Looking solely at the temporal distribution of the seismicity, we identify 15 periods of swarm-like activity, with two major clusters occurring in December 2016, recorded by three stations, and in October 2019 recorded by eight stations. The October 2019 swarm, the best recorded sequence in the area, provides evidence for the underlying triggering mechanism. We show that a complex mechanism of fluid diffusion and aseismic slip is responsible for the swarm evolution with migration velocities reaching 10 km/day. We hypothesize that these episodic swarms in the Mineral Mountains are primarily driven by migrating fluids that originate within the Roosevelt hydrothermal system.

58 GEOSCIENCES↗

DOE OSTI2022

Episodes of Early Pleistocene West Antarctic Ice Sheet Retreat Recorded by Iceberg Alley Sediments

Abstract Ice loss in the Southern Hemisphere has been greatest over the past 30 years in West Antarctica. The high sensitivity of this region to climate change has motivated geologists to examine marine sedimentary records for evidence of past episodes of West Antarctic Ice Sheet (WAIS) instability. Sediments accumulating in the Scotia Sea are useful to examine for this purpose because they receive iceberg‐rafted debris (IBRD) sourced from the Pacific‐ and Atlantic‐facing sectors of West Antarctica. Here we report on the sedimentology and provenance of the oldest of three cm‐scale coarse‐grained layers recovered from this sea at International Ocean Discovery Program Site U1538. These layers are preserved in opal‐rich sediments deposited ∼1.2 Ma during a relatively warm regional climate. Our microCT‐based analysis of the layer's in‐situ fabric confirms its ice‐rafted origin. We further infer that it is the product of an intense but short‐lived episode of IBRD deposition. Based on the petrography of its sand fraction and the Phanerozoic 40 Ar/ 39 Ar ages of hornblende and mica it contains, we conclude that the IBRD it contains was likely sourced from the Weddell Sea and/or Amundsen Sea embayment(s) of West Antarctica. We attribute the high concentrations of IBRD in these layers to “dirty” icebergs calved from the WAIS following its retreat inland from its modern grounding line. These layers also sit at the top of a ∼366‐m thick Pliocene and early Pleistocene sequence that is much more dropstone‐rich than its overlying sediments. We speculate this fact may reflect that WAIS mass‐balance was highly dynamic during the ∼41‐kyr (inter)glacial world.

Bailey, Ian↗

DOE OSTI2026

Constraining the Hydration of Clay Minerals and Abundances of Amorphous Phases in Gale Crater, Mars

Both water and organic matter are required for the development and persistence of life. Phyllosilicates (clay minerals) have high surface areas that easily sorb water and organic matter. The Curiosity rover has investigated several hundred meters of stratigraphy in Gale crater, including where clays were detected from orbit. Previous results have suggested that subsurface hydration is greatest in units with the most abundant clays, suggesting that these minerals may be hydrated. Organics have also been found throughout Gale crater. Smectites are the most common and abundant phyllosilicates in Gale crater samples and can expand and sorb water and organics in interlayer sites. The most common organic sorption processes on Earth typically involve water or hydroxyl, so hydrated phyllosilicates are good candidates for organic preservation. Using newly derived subsurface hydration results with previously published mineralogy and geochemistry, we derived modeled constraints on the abundances of hydrated amorphous phases, “excess” water, and “excess” cations. These “excess” phases are not accounted for by published crystalline phase abundances or by amorphous phases constrained here. We found correlations between smectites and both “excess” water and “excess” cation abundances, indicating that smectites in Gale crater are hydrated and that cation bridging could be a mechanism for sorption of organics. Our results also show the persistence of amorphous sulfates, opal-A, and volcanic or impact glass, which indicate low water-rock interactions. Increased abundances of sulfates and glass in stratigraphically higher samples may indicate lower water availability and environmental aridification during the time these units were being deposited.

58 GEOSCIENCES↗

DOE OSTI2021

The diversity of three-dimensional photonic crystals

Many butterflies, birds, beetles, and chameleons owe their spectacular colors to the microscopic patterns within their wings, feathers, or skin. When these patterns, or photonic crystals, result in the omnidirectional reflection of commensurate wavelengths of light, it is due to a complete photonic band gap (PBG). The number of natural crystal structures known to have a PBG is relatively small, and those within the even smaller subset of notoriety, including diamond and inverse opal, have proven difficult to synthesize. Here, we report more than 150,000 photonic band calculations for thousands of natural crystal templates from which we predict 351 photonic crystal templates – including nearly 300 previously-unreported structures – that can potentially be realized for a multitude of applications and length scales, including several in the visible range via colloidal self-assembly. With this large variety of 3D photonic crystals, we also revisit and discuss oft-used primary design heuristics for PBG materials.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2019

Understanding three-dimensionally interconnected porous oxide-derived copper electrocatalyst for selective carbon dioxide reduction

In this study, we have investigated a hierarchical CuO-derived inverse opal (CuO-IO) catalyst with high CO selectivity up to 80–90% and minimal H 2 evolution at moderate potentials for CO 2 electroreduction. The three-dimensionally (3D) structured, porous catalyst was composed of small CuO nanoparticles and exhibited a peak CO faradaic efficiency (FE) of 72.5% (±1.8), complete suppression of H 2 formation, and good stability over 24 hours operation at –0.6 V versus the reversible hydrogen electrode (RHE). In situ Raman, X-ray absorption spectroscopy and X-ray diffraction measurements indicated reduction of the catalyst into metallic Cu0 oxidation state with dominant Cu(111) orientation under electrocatalytic conditions. We suggest that rapid depletion of CO 2 and protons at the highly roughened catalyst surface likely increased the local pH during the electrolysis. The combination of C 1 favoring Cu(111) surfaces and reduced local proton/CO 2 availability facilitated selective conversion of CO 2 into CO and reduced H 2 and C 2 products. Our work provides additional understanding of the structure–property relationships of 3D porous electrocatalysts for CO 2 reduction applications by evaluating the crystallographic orientation, oxidation state, and crystallite size of a CO-selective CuO-IO catalyst under realistic working conditions.

36 MATERIALS SCIENCE↗

DOE OSTI2024

In-depth analysis of solar models with high-metallicity abundances and updated opacity tables

Context. As a result of the high-quality constraints available for the Sun, we are able to carry out detailed combined analyses using neutrino, spectroscopic, and helioseismic observations. These studies lay the ground for future improvements of the key physical components of solar and stellar models because ingredients such as the equation of state, the radiative opacities, or the prescriptions for macroscopic transport processes of chemicals are then used to study other stars in the Universe. Aims. We study the existing degeneracies in solar models using the recent high-metallicity spectroscopic abundances by comparing them to helioseismic and neutrino data and discuss the effect on their properties of changes in the micro and macro physical ingredients. Methods. We carried out a detailed study of solar models computed with a high-metallicity composition from the literature based on averaged 3D models that were claimed to resolve the solar modelling problem. We compared these models to helioseismic and neutrino constraints. Results. The properties of the solar models are significantly affected by the use of the recent OPLIB opacity tables and the inclusion of macroscopic transport. The properties of the standard solar models computed using the OPAL opacities are similar to those for which the OP opacities were used. We show that a modification of the temperature gradient just below the base of the convective zone is required to remove the discrepancies in solar models, particularly in the presence of macroscopic mixing. This can be simulated by a localised increase in the opacity of a few percent. Conclusions. We conclude that the existing degeneracies and issues in solar modelling are not removed by using an increase in the solar metallicity, in contradiction to what has been suggested in the recent literature. Therefore, standard solar models cannot be used as an argument for a high-metallicity composition. While further work is required to improve solar models, we note that direct helioseismic inversions indicate a low metallicity in the convective envelope, in agreement with spectroscopic analyses based on full 3D models.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2025

Advanced polarization-control strategies for enhancing performance in multipetawatt laser facilities

Our research focuses on designing all-reflective phase retarders (RPRs) to generate and maintain circularly polarized (CP) light for NSF OPAL and other multipetawatt laser facilities. Assuming that the input polarization is either s- or p-polarized, RPRs need to be used in an out-of-plane configuration. Here, we will discuss the impact of transporting and focusing optics on CP light.

Lasers↗