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DOE OSTI2024

Witnessing Entanglement and Quantum Correlations in Condensed Matter: A Review

The detection and certification of entanglement and quantum correlations in materials is of fundamental and far-reaching importance, and has seen significant recent progress. It impacts both the understanding of the basic science of quantum many-body phenomena as well as the identification of systems suitable for novel technologies. Frameworks suitable to condensed matter that connect measurements to entanglement and coherence have been developed in the context of quantum information theory. These take the form of entanglement witnesses and quantum correlation measures. Here, the underlying theory of these quantities, their relation to condensed matter experimental techniques, and their application to real materials are comprehensively reviewed. In addition, their usage in, e.g., protocols, the relative advantages and disadvantages of witnesses and measures, and future prospects in, e.g., correlated electrons, entanglement dynamics, and entangled spectroscopic probes, are presented. Consideration is given to the interdisciplinary nature of this emerging research and substantial ongoing progress by providing an accessible and practical treatment from fundamentals to application. Particular emphasis is placed on quantities accessible to collective measurements, including by susceptibility and spectroscopic techniques. This includes the magnetic susceptibility witness, one-tangle, concurrence and two-tangle, two-site quantum discord, and quantum coherence measures such as the quantum Fisher information.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2020

Simulator for Hydrologic Unstructured Domains (SHUD v1.0): numerical modeling of watershed hydrology with the finite volume method

Abstract. Hydrologic modeling is an essential strategy for understanding and predicting natural flows, particularly where observations are lacking in either space or time or where complex terrain leads to a disconnect in the characteristic time and space scales of overland and groundwater flow. However, significant difficulties remain for the development of efficient and extensible modeling systems that operate robustly across complex regions. This paper introduces the Simulator for Hydrologic Unstructured Domains (SHUD), an integrated, multiprocess, multiscale, flexible-time-step model, in which hydrologic processes are fully coupled using the finite volume method. SHUD integrates overland flow, snow accumulation/melt, evapotranspiration, subsurface flow, groundwater flow, and river routing, thus allowing physical processes in general watersheds to be realistically captured. SHUD incorporates one-dimensional unsaturated flow, two-dimensional groundwater flow, and a fully connected river channel network with hillslopes supporting overland flow and baseflow. The paper introduces the design of SHUD, from the conceptual and mathematical description of hydrologic processes in a watershed to the model's computational structures. To demonstrate and validate the model performance, we employ three hydrologic experiments: the V-catchment experiment, Vauclin's experiment, and a model study of the Cache Creek Watershed in northern California. Ongoing applications of the SHUD model include hydrologic analyses of hillslope to regional scales (1 m2 to 106 km2), water resource and stormwater management, and interdisciplinary research for questions in limnology, agriculture, geochemistry, geomorphology, water quality, ecology, climate and land-use change. The strength of SHUD is its flexibility as a scientific and resource evaluation tool where modeling and simulation are required.

58 GEOSCIENCES↗

DOE OSTI2025

RTN-095: The Vera C. Rubin Observatory Data Preview 1

We present Rubin Data Preview 1 (DP1), the first release of data from the NSF-DOE Vera C. Rubin Observatory, consisting of raw and calibrated single-epoch images, coadds, difference images, detection catalogs, and other derived data products. DP1 is based on 1792 science-grade optical/near-infrared exposures acquired over 48 distinct nights by the Rubin Commissioning Camera, LSSTComCam, on the Simonyi Survey Telescope at the Summit Facility on Cerro Pachón, Chile during the first on-sky commissioning campaign in late 2024. DP1 covers a total of ~15 sq. deg. over seven roughly equally-sized non-contiguous fields, each independently observed in six broad photometric bands, ugrizy, spanning a range of stellar densities and latitudes and overlapping with external reference datasets. The median image quality across all bands, measured by the FWHM of the point-spread function, is approximately 1.13 arcseconds, with the sharpest images reaching about 0.65 arcseconds. DP1 contains approximately 2.3 million distinct astrophysical objects, of which 1.6 million are extended in at least one band, and 431 solar system objects, of which 93 are new discoveries. DP1 is approximately 3.5 TB in size and available to Rubin data rights holders via the Rubin Science Platform, a cloud-based environment for the analysis of petascale astronomical data. While small compared to future LSST releases, its high quality and diversity of data support a broad range of early science investigations across all four LSST themes, providing a valuable opportunity to engage with Rubin data ahead of the start of full operations in late 2025.

79 ASTRONOMY AND ASTROPHYSICS↗

NASA NTRS2018

Coordinating AgMIP Data and Models Across Global and Regional Scales for 1.5°C and 2.0°C Assessments

The Agricultural Model Intercomparison and Improvement Project (AgMIP) has developed novel methods for Coordinated Global and Regional Assessments (CGRA) of agriculture and food security in a changing world. The present study aims to perform a proof of concept of the CGRA to demonstrate advantages and challenges of the proposed framework. This effort responds to the request by the UN Framework Convention on Climate Change (UNFCCC) for the implications of limiting global temperature increases to 1.5°C and 2.0°C above pre-industrial conditions. The protocols for the 1.5°C/2.0°C assessment establish explicit and testable linkages across disciplines and scales, connecting outputs and inputs from the Shared Socio-economic Pathways (SSPs), Representative Agricultural Pathways (RAPs), Half a degree Additional warming, Prognosis and Projected Impacts (HAPPI) and Coupled Model Intercomparison Project Phase 5 (CMIP5) ensemble scenarios, global gridded crop models, global agricultural economics models, site-based crop models and within-country regional economics models. The CGRA consistently links disciplines, models and scales in order to track the complex chain of climate impacts and identify key vulnerabilities, feedbacks and uncertainties in managing future risk. CGRA proof-of-concept results show that, at the global scale, there are mixed areas of positive and negative simulated wheat and maize yield changes, with declines in some bread basket regions, at both 1.5°C and 2.0°C. Declines are especially evident in simulations that do not take into account direct CO2 effects on crops. These projected global yield changes mostly resulted in increases in prices and areas of wheat and maize in two global economics models. Regional simulations for 1.5°C and 2.0°C using site-based crop models had mixed results depending on the region and the crop. In conjunction with price changes from the global economics models, productivity declines in the Punjab, Pakistan, resulted in an increase in vulnerable households and the poverty rate. This article is part of the theme issue ‘The Paris Agreement: understanding the physical and social challenges for a warming world of 1.5°C above pre-industrial levels’.

interdisciplinary↗

DOE OSTI2015

Introducing Enabling Computational Tools to the Climate Sciences: Multi-Resolution Climate Modeling with Adaptive Cubed-Sphere Grids

The research investigates and advances strategies how to bridge the scale discrepancies between local, regional and global phenomena in climate models without the prohibitive computational costs of global cloud-resolving simulations. In particular, the research explores new frontiers in computational geoscience by introducing high-order Adaptive Mesh Refinement (AMR) techniques into climate research. AMR and statically-adapted variable-resolution approaches represent an emerging trend for atmospheric models and are likely to become the new norm in future-generation weather and climate models. The research advances the understanding of multi-scale interactions in the climate system and showcases a pathway how to model these interactions effectively with advanced computational tools, like the Chombo AMR library developed at the Lawrence Berkeley National Laboratory. The research is interdisciplinary and combines applied mathematics, scientific computing and the atmospheric sciences. In this research project, a hierarchy of high-order atmospheric models on cubed-sphere computational grids have been developed that serve as an algorithmic prototype for the finite-volume solution-adaptive Chombo-AMR approach. The foci of the investigations have lied on the characteristics of both static mesh adaptations and dynamically-adaptive grids that can capture flow fields of interest like tropical cyclones. Six research themes have been chosen. These are (1) the introduction of adaptive mesh refinement techniques into the climate sciences, (2) advanced algorithms for nonhydrostatic atmospheric dynamical cores, (3) an assessment of the interplay between resolved-scale dynamical motions and subgrid-scale physical parameterizations, (4) evaluation techniques for atmospheric model hierarchies, (5) the comparison of AMR refinement strategies and (6) tropical cyclone studies with a focus on multi-scale interactions and variable-resolution modeling. The results of this research project demonstrate significant advances in all six research areas. The major conclusions are that statically-adaptive variable-resolution modeling is currently becoming mature in the climate sciences, and that AMR holds outstanding promise for future-generation weather and climate models on high-performance computing architectures.

58 GEOSCIENCES↗

DOE OSTI2017

A review of predictive nonlinear theories for multiscale modeling of heterogeneous materials

Since the beginning of the industrial age, material performance and design have been in the midst of innovation of many disruptive technologies. Today's electronics, space, medical, transportation, and other industries are enriched by development, design and deployment of composite, heterogeneous and multifunctional materials. As a result, materials innovation is now considerably outpaced by other aspects from component design to product cycle. In this article, we review predictive nonlinear theories for multiscale modeling of heterogeneous materials. Deeper attention is given to multiscale modeling in space and to computational homogenization in addressing challenging materials science questions. Moreover, we discuss a state-of-the-art platform in predictive image-based, multiscale modeling with co-designed simulations and experiments that executes on the world's largest supercomputers. Such a modeling framework consists of experimental tools, computational methods, and digital data strategies. Once fully completed, this collaborative and interdisciplinary framework can be the basis of Virtual Materials Testing standards and aids in the development of new material formulations. Moreover, it will decrease the time to market of innovative products.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2026

Two-Dimensional Perovskite Single-Nanowire Photodetectors

High-performance microphotodetectors require materials that combine strong light–matter interaction, fast charge transport, and ambient stability. Here, we demonstrate single-nanowire devices based on the 2D perovskite (TPA3) 2 PbBr 4 , synthesized via a controlled slow-cooling self-assembly process that yields defect-minimized, anisotropic nanowires with smooth facets. These microphotodetectors exhibit ultralow dark currents (∼10 –15 A), high responsivity (up to 156 mA W –1 ), and exceptional specific detectivity (∼10 11 Jones) under near-UV (405 nm) illumination, with rise and fall times in the millisecond regime. The superior detectivity is primarily driven by the suppression of thermal noise through the material’s ultralow dark current, while the millisecond temporal response is governed by high-intensity trap-filling dynamics. The devices maintain stable operation over 4000 s of continuous on/off cycling and show remarkable ambient stability over weeks, attributed to dense crystal packing and robust organic cation layers. Furthermore, the influence of nanowire thickness on the charge collection efficiency is systematically elucidated through optical penetration depth analysis, highlighting design principles for optimizing low-dimensional perovskite photodetectors. This study introduces single 2D perovskite nanowires as a versatile platform for miniaturized, high-performance optoelectronic devices.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2019

A Continuing Career in Biocatalysis: Frances H. Arnold

On the occasion of Professor Frances H. Arnold’s recent acceptance of the 2018 Nobel Prize in Chemistry, we honor her numerous contributions to the fields of directed evolution and biocatalysis. Arnold pioneered the development of directed evolution methods for engineering enzymes as biocatalysts. Her highly interdisciplinary research has provided grounds not only for understanding the mechanisms of enzyme evolution but also for developing commercially viable enzyme biocatalysts and biocatalytic processes. In this Account, we highlight some of her notable contributions in the past three decades in the development of foundational directed evolution methods and their applications in the design and engineering of enzymes with desired functions for biocatalysis. Her work has created a paradigm shift in the broad catalysis field.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Multimetallic Metal-Organic Frameworks as Heterogeneous Catalysts for Gas Phase Hydroformylation and Hydrogenation Reactions

This project focused on the development bimetallic metal-organic frameworks (MOFs) as gas phase heterogeneous catalysts for hydrogenation and hydroformylation reactions. MOFs are a new class of hybrid inorganic/organic materials that are highly crystalline, with structures consisting of metal nodes of specific geometries connected by organic linkers. Although there have been a number of studies of catalysis at MOF nodes in solution, there is little experimental data in the literature for gas phase reactions despite the fact that industrial heterogeneous catalysis on MOFs is more economically viable than homogeneous catalysis. The use of MOFs as heterogeneous catalysts presents the unique opportunity to carefully control the composition, geometry and ensemble sizes of the active sites, which are all critical factors for the rational design of new catalysts. Specific objectives of the project are as follows: (1) to tailor the geometry, composition and ensemble size of the active sites; (2) to understand how the adsorption of molecules at metal sites can be modified by interactions with a neighboring metal site; (3) to determine how oxidation states of the metal change during reaction and how these states can be modified by metal-metal electronic interactions; and (4) to elucidate reaction mechanisms and intermediates. For these studies, we have chosen to investigate selective hydrogenation of hydrocarbons and hydroformylation, which are industrially relevant reactions. Our interdisciplinary team of Chen, Shustova and Vogiatzis/Henkelman provides critical expertise in novel MOF synthesis (Shustova), atomic-scale surface science and catalysis (Chen) and computational studies of reaction mechanisms (Vogiatzis/Henkelman) that are necessary for the development of these catalysts. We believe that this work will lead directly to the rational design of new catalysts that are versatile, highly active/selective and suitable for industrial processes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1999

Control of Mixing and Reactive Flow Processes

The interdisciplinary field of reactive flow control is one that holds a great deal of promise for the optimization of complex phenomena occurring in many practical systems, ranging from automobile and gas turbine engines to environmental thermal destruction systems. The fundamental underpinnings of combustion control, however, require a detailed level of understanding of complex reactive flow phenomena, and, in the case of closed-loop active control, require the ability to sense (monitor) and actuate (manipulate) flow processes in a spatially distributed manner in "near real time". Hence the ultimate growth and success of the field of reactive flow control is intimately linked: 1) to advances in the understanding, simulation, and model reduction for complex reactive flows, 2) to the development of experimental diagnostic techniques, in particular, to the development of physically robust sensors, and 3) to the development of a framework or frameworks for generation of closed loop control algorithms suitable for unsteady, nonlinear reactive flow systems. The present paper seeks to outline the potential benefits and technical challenges that exist for mixing and combustion control in fundamental as well as practical systems and to identify promising research directions that could help meet these challenges.

Karagozian, A. R.↗

DOE OSTI2019

Interdisciplinary Collaboration on Green Infrastructure for Urban Watershed Management: An Ohio Case Study

Many older Midwestern cities of the United States are challenged by costly aging water infrastructure while working to revitalize urban areas. These cities developed much of their water infrastructure before the Clean Water Act became law and have struggled to mitigate contaminant loading to surface waters. An increasingly common approach to resolving these challenges is the integration of green infrastructure with gray infrastructure improvements to manage point and non-point source pollution. Stakeholder engagement and collaboration during green infrastructure planning can help address impairments and promote community involvement through the revitalization process. Mill Creek watershed in Cincinnati, OH, USA has seen improvement in watershed integrity indicators after being impaired for many decades by flashy hydrology, combined sewer overflows, and water quality degradation. A workshop was conducted to examine how integrated green and gray infrastructure has contributed to improvements in Mill Creek over the past several decades. This effort sought to examine internal and external factors that influence a multi-stakeholder watershed approach to planning, implementing, and evaluating green infrastructure techniques. Community investment and physical infrastructure, access to datasets, and skills and knowledge exchange were essential in improving use attainment in the Mill Creek. Strategic placement of green infrastructure has the potential to maximize water quality benefits and ecosystem services. However, green infrastructure deployment has been more opportunistic due to the diversity of stakeholder and decision maker interests. Future work should consider collaborative approaches to address scaling challenges and workforce development to maximize green infrastructure benefits.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2022

Development of Integrated Education, Training and Research Program with Interdisciplinary Applications

Plasma models have been formulated including realistic spatial profiles of both flow and radio frequency induced ponderomotive force. With these inclusions the picture of stability of various plasma and fluid instabilities, as expected, changed drastically with ground-breaking consequences. The inhomogeneous parallel flow and the radio frequency waves can actually shown to stabilize turbulence. This is different from the prevalent notion that both parallel flow shear and radio frequency waves are responsible for the excitation (destabilization) of plasma turbulence. This has several ground-breaking consequences:- (1) the stabilization by parallel flow clearly goes against the conventional notion of the origin of ionospheric oscillation which invokes parallel flow destabilization as the origin, (2) the stabilization by parallel flow opens us a new avenue for improved mode formation in fusion devices - which mostly rely on the perpendicular flow shear stabilization for improved mode formation but the perpendicular flow is damped in a tokamak - so the improved mode formed by the parallel flow can sustain longer and has more prospect for ignition, (3) the complete stabilization of the ITG mode (and consequent suppression of transport) not only explain many unknown phenomena in the space physics but it also raises a prospect for transport barrier formation by the RF waves but not by the RF induced flow (as most works suggest) which is never observed in a tokamak of that magnitude to create a barrier. These are indeed ground-breaking consequences.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2023

Embrace the darkness: An experimental perspective on organic exciton–polaritons

Organic polaritonics has emerged as a captivating interdisciplinary field that marries the complexities of organic photophysics with the fundamental principles of quantum optics. By harnessing strong light–matter coupling in organic materials, exciton–polaritons offer unique opportunities for advanced device performance, including enhanced energy transport and low-threshold lasing, as well as new functionalities like polariton chemistry. In this review, we delve into the foundational principles of exciton–polaritons from an experimental perspective, highlighting the key states, processes, and timescales that govern polariton phenomena. Our review centers on the spectroscopy of exciton–polaritons. We overview the primary spectroscopic approaches that reveal polariton phenomena, and we discuss the challenges in disentangling polaritonic signatures from spectral artifacts. We discuss how organic materials, due to their complex photophysics and disordered nature, not only present challenges to the conventional polariton models but also provide opportunities for new physics, like manipulating dark electronic states. As the research field continues to grow, with increasingly complex materials and devices, this review serves as a valuable introductory guide for researchers navigating the intricate landscape of organic polaritonics.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Development of Integrated Education, Training and Research Program with Interdisciplinary Applications II

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

NASA NTRS2001

High Altitude Measurements of Radiance at High Spectral and Spatial Resolution for SIMBIOS Sensor Calibration, Validation, and Intercomparisons

The successful combination of data from different ocean color sensors depends on the correct interpretation of signal from each of these sensors. Ideally, the sensor measured signals are calibrated to geophysical units of spectral radiance, and sensor artifacts are removed and corrected. The calibration process resamples the signal into a common radiometric data space so that subsequent ocean color algorithms that are applied to the data are based on physical processes and are inherently sensor independent. The objective of this project is to calibrate and validate the on-orbit radiometric characteristics of Sea-Viewing Wide Field-of-view Sensor (SeaWiFS) with underflights of NASA's calibrated Airborne Visible/Infrared Imaging Spectrometer (AVIRIS). This objective is feasible because AVIRIS measures the same spectral range as SeaWIFS at higher spectral resolution. In addition to satellite sensor underflights, the AVIRIS project has supported comparison and analysis of the radiometric calibration standards used for AVIRIS and SeaWIFS. To date, both the OCTS and SeaWIFS satellite sensors have been underflown by AVIRIS with matching spectral, spatial, geometric, radiometric, and temporal domains. The calibration and validation objective of this project is pursued for the following reasons: (1) Calibration is essential for the quantitative use of SeaWIFS and other SIMBIOS (Sensor Intercomparison and Merger for Biological and Interdisciplinary Oceanic Studies) sensor data; (2) Calibration in the laboratory of spaceborne sensors is challenging; (3) Satellite sensors are subjected aging on the ground and to trauma during launch; (4) The Earth orbit environment is significantly different than the laboratory calibration environment; (5) Through years of effort AVIRIS has been demonstrated to be well calibrated; and (6) AVIRIS can match the spectral and spatial observation characteristics near the top of the atmosphere at the time of SeaWIFS measurements.

Green, Robert O.↗

DOE OSTI2017

Biotemplated synthesis of inorganic materials: An emerging paradigm for nanomaterial synthesis inspired by nature

Biomineralization, the process by which biological systems direct the synthesis of inorganic structures from organic templates, is an exquisite example of nanomaterial self-assembly in nature. Its products include the shells of mollusks and the bones and teeth of vertebrates. By comparison, conventional inorganic synthesis techniques provide limited control over inorganic nanomaterial architecture. Inspired by biomineralization in nature, over the last two decades, the field of biotemplating has emerged as a new paradigm for inorganic nanomaterial assembly, wherein researchers seek to design novel nano-structures in which inorganic nanomaterial synthesis is directed from an underlying biomolecular template. Here, we review the motivation, mechanistic understanding, progress, and challenges for the field of biotemplating. We highlight the interdisciplinary nature of this field, and survey a broad range of examples of bio-templated engineering: ranging from strategies that exploit the inherent capabilities of proteins in nature, to genetically-engineered systems that unlock new capabilities for self-assembly with biomolecules. Here, we illustrate that the use of biological materials as templates for inorganic self-assembly holds tremendous potential for nanomaterial engineering, with applications that range from electronics and energy to medicine.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Combining chemistry and protein engineering for new-to-nature biocatalysis

Biocatalysis, the application of enzymes to solve synthetic problems of human import, has blossomed into a powerful technology for chemical innovation. In the past decade, a threefold partnership, where nature provides blueprints for enzymatic catalysis, chemists introduce innovative activity modes with abiological substrates, and protein engineers develop new tools and algorithms to tune and improve enzymatic function, has unveiled the frontier of new-to-nature enzyme catalysis. In this Perspective, we highlight examples of interdisciplinary studies, which have helped to expand the scope of biocatalysis, including concepts of enzymatic versatility explored through the lens of biomimicry, to achieve activities and selectivities beyond those currently possible with chemocatalysis. We indicate how modern tools, such as directed evolution, computational protein design and machine learning-based protein engineering methods, have already impacted and will continue to influence enzyme engineering for new abiological transformations. As a result, a sustained collaborative effort across disciplines is anticipated to spur further advances in biocatalysis in the coming years.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

QCD thermalization: Ab initio approaches and interdisciplinary connections

Heavy-ion collisions at BNL's Relativistic Heavy Ion Collider and CERN's Large Hadron Collider provide strong evidence for the formation of a quark-gluon plasma, with temperatures extracted from relativistic viscous hydrodynamic simulations shown to be well above the transition temperature from hadron matter. Outstanding problems in QCD include how the strongly correlated quark gluon matter forms in a heavy-ion collision, its properties off-equilibrium, and the thermalization process in the plasma. In this work, we review the theoretical progress in this field in weak coupling QCD effective field theories and in strong coupling holographic approaches based on gauge-gravity duality. We outline the interdisciplinary connections of different stages of the thermalization process to non equilibrium dynamics in other systems across energy scales ranging from inflationary cosmology, to strong field QED, to ultracold atomic gases, with emphasis on the universal dynamics of non-thermal and hydrodynamic attractors. We survey measurements in heavy-ion collisions that are sensitive to the early non-equilibrium stages of the collision and discuss the potential for future measurements. We summarize the current state-of-the art in thermalization studies and identify promising avenues for further progress.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗