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DOE OSTI2020

Octopus, a computational framework for exploring light-driven phenomena and quantum dynamics in extended and finite systems

Over the last few years, extraordinary advances in experimental and theoretical tools have allowed us to monitor and control matter at short time and atomic scales with a high degree of precision. An appealing and challenging route toward engineering materials with tailored properties is to find ways to design or selectively manipulate materials, especially at the quantum level. To this end, having a state-of-the-art ab initio computer simulation tool that enables a reliable and accurate simulation of light-induced changes in the physical and chemical properties of complex systems is of utmost importance. The first principles real-space-based Octopus project was born with that idea in mind, i.e., to provide a unique framework that allows us to describe non-equilibrium phenomena in molecular complexes, low dimensional materials, and extended systems by accounting for electronic, ionic, and photon quantum mechanical effects within a generalized time-dependent density functional theory. This article aims to present the new features that have been implemented over the last few years, including technical developments related to performance and massive parallelism. We also describe the major theoretical developments to address ultrafast light-driven processes, such as the new theoretical framework of quantum electrodynamics density-functional formalism for the description of novel light–matter hybrid states. Those advances, and others being released soon as part of the Octopus package, will allow the scientific community to simulate and characterize spatial and time-resolved spectroscopies, ultrafast phenomena in molecules and materials, and new emergent states of matter (quantum electrodynamical-materials).

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2023

Simulating molecular polaritons in the collective regime using few-molecule models

The study of molecular polaritons beyond simple quantum emitter ensemble models (e.g., Tavis–Cummings) is challenging due to the large dimensionality of these systems and the complex interplay of molecular electronic and nuclear degrees of freedom. This complexity constrains existing models to either coarse-grain the rich physics and chemistry of the molecular degrees of freedom or artificially limit the description to a small number of molecules. In this work, we exploit permutational symmetries to drastically reduce the computational cost of ab initio quantum dynamics simulations for large N . Furthermore, we discover an emergent hierarchy of timescales present in these systems, that justifies the use of an effective single molecule to approximately capture the dynamics of the entire ensemble, an approximation that becomes exact as N → ∞. We also systematically derive finite N corrections to the dynamics and show that addition of k extra effective molecules is enough to account for phenomena whose rates scale as 𝒪( N − k ). Based on this result, we discuss how to seamlessly modify existing single-molecule strong coupling models to describe the dynamics of the corresponding ensemble. We call this approach collective dynamics using truncated equations (CUT-E), benchmark it against well-known results of polariton relaxation rates, and apply it to describe a universal cavity-assisted energy funneling mechanism between different molecular species. Beyond being a computationally efficient tool, this formalism provides an intuitive picture for understanding the role of bright and dark states in chemical reactivity, necessary to generate robust strategies for polariton chemistry.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

Transmission x-ray microscopy and its applications in battery material research—a short review

Abstract Transmission x-ray microscopy (TXM), which can provide morphological and chemical structural information inside of battery component materials at tens of nanometer scale, has become a powerful tool in battery research. This article presents a short review of the TXM, including its instrumentation, battery research applications, and the practical sample preparation and data analysis in the TXM applications. A brief discussion on the challenges and opportunities in the TXM applications is presented at the end.

25 ENERGY STORAGE↗

DOE OSTI2022

HAERO: High-performance aerosols

SAND2021-15059 O Haero is a software library for representing aerosol size distributions, chemical species, and parameterized processes to use with a coupled atmospheric dynamics model or as a standalone tool. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA0003525.

Bosler, Peter↗

DOE OSTI2024

Chemical-specific Parameters Dataset

The chemical-specific parameters dataset is searchable for physicochemical information for multiple chemicals simultaneously. After selecting chemicals of interest and the desired parameters, the RAIS will generate a table containing the values, chosen according to an established hierarchy. Results can be downloaded in Excel format. Over 40 parameters are available, including melting point, boiling point, density, density, vapor pressure, water solubility, and Henry’s Law constants. Thirteen primary sources are used to populate the dataset of chemical-specific parameters. These values should be used in cancer risk and noncancer hazard assessments for the calculation of preliminary remediation goals (PRGs), hazard characterization, and transport modeling. Users can select up to 1000 chemicals per query. The dataset supports environmental risk assessments, regulatory decision-making, and environmental planning with tools for benchmarking against risk-based standards. This structured approach ensures a robust evaluation of environmental risks tailored to regulatory needs.

Dolislager, Fred [Oak Ridge National Laboratory (O↗

DOE OSTI2024

Toxicity Values for Chemicals

The toxicity values for chemicals contained in this dataset comprise acute, subchronic, and chronic exposure durations. Cancer slope factors, inhalation unit risk, reference dose, and reference concentrations are available. These values should be used in cancer risk and noncancer hazard assessments for the calculation of preliminary remediation goals (PRGs) and hazard characterization. Users can select toxicity values from 10 combinations of exposure durations and cancer/noncancer toxicity values and select up to 1000 chemicals per query. The dataset supports environmental risk assessments, regulatory decision-making, and environmental planning with tools for benchmarking against risk-based standards. This structured approach ensures a robust evaluation of environmental risks tailored to regulatory needs.

Stewart, Debra [Oak Ridge National Laboratory (ORN↗

DOE OSTI2022

New Improved Horizontal Electropolishing System for SRF Cavities

The best performance of niobium SRF accelerating cavities is obtained with surfaces smoothed with electropolishing chemical finishing. Jefferson Lab has recently specified, procured, installed, and commissioned a new versatile production electropolishing (EP) tool. Experience with EP research and operations at JLab as well as vendor interactions and experience guided development of the system specification. Detailed design and fabrication was awarded by contract to Semiconductor Process Equipment Corporation (SPEC). The delivered system was integrated into the JLab chemroom infrastructure and commissioned in 2020. The new EP tool provides much improved heat exchange from the circulating H₂SO₄/HF electrolyte and also the cavity via variable temperature external cooling water flow, resulting in quite uniform cavity wall temperature control and thus improved removal uniformity. With the JLab infrastructure, stabilized process temperature as low as 5 C is available. We describe the system and illustrate operational modes in this contribution.

Reece, C. E.↗

DOE OSTI2023

Annual report for DOE VTO

Carbon fiber (CF)/polymer composites are a transformative class of high-performance, lightweight material, where high aspect-ratio CFs reinforce a polymer matrix and exceed the strength of steel alloys at a fraction of the density. Despite the advantages of such a class of material, the broader implementation of CF composites in a range of automotive, aerospace, and energy applications is hindered by limitations of current manufacturing methods. These current techniques (e.g., hand lay-up, wet filament winding) are costly and impose severe limitations on fiber placement, orientation, and angle, and thus a composite’s ultimate properties. Today’s CF composites are expensive to manufacture, limited in form factor, and utilize costly and sub-optimal continuous filament CF. Advanced additive manufacturing (AM) processes, combined with computational design optimization and new approaches to resin development, offer alternative design and manufacturing paradigms that have the realistic potential to lift these constraints. Such integrated AM approaches could thus help to realize the full potential of CF composite materials. One relevant application of CF composite materials where manufacturing constraints limit the cost-benefit ratio is in the manufacture of high-performance composite pressure vessels for onboard compressed natural gas (CNG) storage. Current CNG storage vessels (Types 3–5) are made from load-bearing filament-wound carbon-fiber composite and are ~3.5 times as expensive as an all-metallic Type-1 vessel. This cost is invariably tied to the complex and labor-intensive nature of conventional filament winding processes and the large volumes of expensive high tensile-strength CF tow feedstock required in manufacture. Our proposed approach to CNG storage vessel manufacture is based on a combination of AM technologies for CF composite printing and design optimization tools that were pioneered at Lawrence Livermore National Laboratory (LLNL), with advances in resin/composite formulation enabled by chemical and nano-material modification. Through the successful development of this technology, LLNL seeks to demonstrate the capability for advanced CNG storage vessel manufacture at reduced cost with no reduction in performance versus the most advanced, extant Type-5 designs.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

DOE OSTI2023

KBase Narrative - SOMATA - Motivating Example

A systems view in the biological context is a useful approach to study complex and potentially interacting systems. In this narrative (accompanying an associated manuscript), we take a systems view of software tools themselves. Instead of using software as a single tool, we demonstrate how users can approach software with the same mindset as the organisms they study; as a complex system that can be optimized based on one’s environment and goals. We demonstrate this idea with an example KBase narrative showing how application parameters in KBase tools can change how a researcher perceives and interacts with bioinformatics tools while conducting a common experimental scenario. In this scenario we are trying to understand how different chemical compounds in a growth media change the metabolic pathways utilized in Escherichia coli.

Cashman, Mikaela↗

DOE OSTI2024

The Preclinical Validation of 405 nm Light Parasiticidal Efficacy on Leishmania donovani in Ex Vivo Platelets in a Rag2 -/- Mouse Model

Violet–blue light of 405 nm in the visible spectrum at a dose of 270 J/cm 2 alone has been shown to be an effective microbicidal tool for inactivating several bacteria, HIV-1, and Trypanosoma cruzi in ex vivo plasma and platelets. Unlike chemical- and ultraviolet (UV)-based pathogen inactivation methods for plasma and platelet safety, 405 nm light is shown to be less toxic to host cells at light doses that are microbicidal. In this report, we evaluated the parasiticidal activity of a 405 nm light treatment on platelets spiked with the Leishmania donovani parasite. Following the light treatment, parasite viability was observed to be near zero in both low- and high-titer-spiked platelets relative to controls. Furthermore, to test the residual infectivity after inactivation in vivo, the light-treated low-titer L. donovani-spiked platelets were evaluated in an immunodeficient Rag2 -/- mouse model and monitored for 9 weeks. The parasiticidal efficacy of 405 nm light was evident from the lack of a presence of parasites in the mice spleens. Parasiticidal activity was confirmed to be mediated through 405 nm light-induced reactive oxygen species (ROS), as quantitatively measured by a 2',7'-Dichlorodihydrofluorescein diacetate (H 2 DCFDA)-based assay. Overall, these results confirm the complete inactivation of L. donovani spiked in ex vivo platelets by 405 nm light treatment and exemplify the utility of the Rag2 -/- mouse infection model for the preclinical validation of the parasiticidal efficacy of 405 nm light and this light-based technology as a potential PRT for ex vivo platelets.

405 nm light↗

NASA NTRS1990

Risk analysis and management

Present software development accomplishments are indicative of the emerging interest in and increasing efforts to provide risk assessment backbone tools in the manned spacecraft engineering community. There are indications that similar efforts are underway in the chemical processes industry and are probably being planned for other high risk ground base environments. It appears that complex flight systems intended for extended manned planetary exploration will drive this technology.

Smith, H. E.↗

NASA NTRS1993

Plastic Foam Withstands Greater Temperatures And Pressures

Improved plastic foam suitable for use in foam-core laminated composite parts and in tooling for making fiber/matrix-composite parts. Stronger at high temperatures, more thermally and dimensionally stable, machinable, resistant to chemical degradation, and less expensive. Compatible with variety of matrix resins. Made of polyisocyanurate blown with carbon dioxide and has density of 12 to 15 pounds per cubic feet. Does not contibute to depletion of ozone from atmosphere. Improved foam used in cores of composite panels in such diverse products as aircraft, automobiles, railroad cars, boats, and sporting equipment like surfboards, skis, and skateboards. Also used in thermally stable flotation devices in submersible vehicles. Machined into mandrels upon which filaments wound to make shells.

Cranston, John A.↗

NASA NTRS1994

Venus O2 visible and IR nightglow: Implications for lower thermosphere dynamics and chemistry

The National Center for Atmospheric Research thermospheric general circulation model for the Venus thermosphere is modified to examine two observed night airglow features, both of which serve as sensitive tracers of the thermospheric circulation. New O2 nightglow data from the Pioneer Venus Orbiter (PVO) star tracker (O2 Herzberg II at 400-800 nm) and ground-based telescopes (O2 IR at 1.27 microns) yield additional model constraints for estimating Venus winds over 100-130 km. Atomic oxygen, produced by dayside CO2 photolysis peaking near 110 km, and transported to the nightside by the global wind system, is partially destroyed through three-body recombination, yielding the O2 Herzberg II visible nightglow. This emission is very sensitive to horizontal winds at altitudes between 100 and 130 km. Other trace species catalytic reactions also contribute to the production of the very strong nightside infrared (1.27 microns) emission. This paper examines the dynamical and chemical implications of these new data using the Venus thermospheric general circulation model (VTGCM) as an analysis tool. Three-dimensional calculations are presented for both solar maximum and solar medium conditions, corresponding to early PVO (1979-1981) and PVO entry (mid-1992) time periods. Very distinct periods are identified in which zonal winds are alternately weak and strong in the Venus lower thermosphere. VTGCM sensitivity studies are conducted to assess the impacts of potential changes in thermospheric zonal and day-to-night winds, and eddy diffusion on the corresponding nightglow intensities. It appears that cyclostrophic balance extends above 80 km periodically, owing to a reversal of the upper mesosphere latitudinal temperature gradient, and thereby producing strong zonal winds and correspondingly modified O2 nightglow distributions that are observed.

Bougher, S. W.↗

NASA NTRS2017

Development of Stable, Low Resistance Solder Joints for a Space-Flight HTS Lead Assemblies

The solder joints in spaceflight high temperature superconductor (HTS) lead assemblies for certain astrophysics missions have strict constraints on size and power dissipation. In addition, the joints must tolerate years of storage at room temperature, many thermal cycles, and several vibration tests between their manufacture and their final operation on orbit. As reported previously, solder joints between REBCO coated conductors and normal metal traces for the Astro-H mission showed low temperature joint resistance that grew approximately as log time over the course of months. Although the assemblies worked without issue in orbit, for the upcoming X-ray Astrophysics Recovery Mission we are attempting to improve our solder process to give lower, more stable, and more consistent joint resistance. We produce numerous sample joints and measure time- and thermal cycle-dependent resistance, and characterize the joints using x-ray and other analysis tools. For a subset of the joints, we use SEMEDS to try to understand the physical and chemical processes that effect joint behavior.

high temperature superconductivity↗

NASA NTRS2018

Wildfire-driven Thunderstorms Cause a Volcano-Like Stratospheric Injection of Smoke

Intense heating by wildfires can generate deep, smoke-infused thunderstorms, known as pyrocumulonimbus (pyroCb), which can release a large quantity of smoke particles above jet aircraft cruising altitudes. Injections of pyroCb smoke into the lower stratosphere have gained increasing attention over the past 15 years due to the rapid proliferation of satellite remote sensing tools. Impacts from volcanic eruptions and other troposphere-to-stratosphere exchange processes on stratospheric radiative and chemical equilibrium are well recognized and monitored. However, the role of pyroCb smoke in the climate system has yet to be acknowledged. Here, we show that the mass of smoke aerosol particles injected into the lower stratosphere from five near-simultaneous intense pyroCbs occurring in western North America on 12 August 2017 was comparable to that of a moderate volcanic eruption, and an order of magnitude larger than previous benchmarks for extreme pyroCb activity. The resulting stratospheric plume encircled the Northern Hemisphere over several months. By characterizing this event, we conclude that pyroCb activity, considered as either large singular events, or a full fire season inventory, significantly perturb the lower stratosphere in a manner comparable with infrequent volcanic intrusions.

Pyrocumulonimbus (pyroCb)↗

DOE OSTI2021

Understanding flavin electronic structure and spectra

Abstract Flavins have emerged as central to electron bifurcation, signaling, and countless enzymatic reactions. In bifurcation, two electrons acquired as a pair are separated in coupled transfers wherein the energy of both is concentrated on one of the two. This enables organisms to drive demanding reactions based on abundant low‐grade chemical fuel. To enable incorporation of this and other flavin capabilities into designed materials and devices, it is essential to understand fundamental principles of flavin electronic structure that make flavins so reactive and tunable by interactions with protein. Emerging computational tools can now replicate spectra of flavins and are gaining capacity to explain reactivity at atomistic resolution, based on electronic structures. Such fundamental understanding can moreover be transferrable to other chemical systems. A variety of computational innovations have been critical in reproducing experimental properties of flavins including their electronic spectra, vibrational signatures, and nuclear magnetic resonance (NMR) chemical shifts. A computational toolbox for understanding flavin reactivity moreover must be able to treat all five oxidation and protonation states, in addition to excited states that participate in flavoprotein's light‐driven reactions. Therefore, we compare emerging hybrid strategies and their successes in replicating effects of hydrogen bonding, the surrounding dielectric, and local electrostatics. These contribute to the protein's ability to modulate flavin reactivity, so we conclude with a survey of methods for incorporating the effects of the protein residues explicitly, as well as local dynamics. Computation is poised to elucidate the factors that affect a bound flavin's ability to mediate stunningly diverse reactions, and make life possible. This article is categorized under: Structure and Mechanism > Computational Biochemistry and Biophysics Electronic Structure Theory > Combined QM/MM Methods Theoretical and Physical Chemistry > Spectroscopy

59 BASIC BIOLOGICAL SCIENCES↗

NASA NTRSDate not supplied

Supporting Global Air Quality Management Needs With A Flexible Data Fusion Tool for Estimation and Forecasting in Google Earth Engine

High spatial and temporal resolution air quality estimation and forecasting can be enhanced by combining global data sources, like chemical transport models and satellite remote sensing, with local information from regulatory and low-cost air quality monitors. Successful integration of data from these diverse sources is complicated by many factors, however, including differences in spatial and temporal resolution, data availability and latency issues, varying data quality, and large computational and data storage requirements. This presentation will provide an overview of a NASA-funded effort to develop the foundation for future operationalization of air quality forecasting for world-wide end-users and integration into their air quality management decision processes, which will be achieved in future phases of this multi-year project. We will summarize our progress in developing a data fusion system using the Google Earth Engine platform which can integrate model, satellite, and surface-level monitoring datasets to enhance estimation and forecasting of air-quality-relevant pollutants at sub-daily and sub-city scales. The tool is being developed in close cooperation with several city- and regional-level air quality managers in the USA and around the world. Our end-goal is to provide these air quality managers with the information they need to assess and anticipate the impacts of poor air quality, track changes in air quality due to ongoing mitigation efforts and land use changes, and identify ways to improve their air quality monitoring strategies. This presentation will focus on recent advances achieved through the project, including integration of multiple air quality datasets in a prototype data fusion system in Google Earth Engine, the quantification of uncertainties associated with our data fusion approach, and the development of user interfaces and visualization tools to convey air quality information in a way which best meets end-user needs.

Carl Malings↗

NASA NTRSDate not supplied

Supporting Global Air Quality Management Needs With A Flexible Data Fusion Tool for Estimation and Forecasting in Google Earth Engine

Carl Malings↗