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DOE OSTI2021

Biochar alters hydraulic conductivity and impacts nutrient leaching in two agricultural soils

Biochar is purported to provide agricultural benefits when added to the soil, through changes in saturated hydraulic conductivity (K sat ) and increased nutrient retention through chemical or physical means. Despite increased interest and investigation, there remains uncertainty regarding the ability of biochar to deliver these agronomic benefits due to differences in biochar feedstock, production method, production temperature, and soil texture. In this project, a suite of experiments was carried out using biochars of diverse feedstocks and production temperatures, in order to determine the biochar parameters which may optimize agricultural benefits. Sorption experiments were performed with seven distinct biochars to determine sorption efficiencies for ammonium and nitrate. Only one biochar effectively retained nitrate, while all biochars bound ammonium. The three biochars with the highest binding capacities (produced from almond shell at 500 and 800 °C (AS500 and AS800) and softwood at 500 °C (SW500)) were chosen for column experiments. Biochars were amended to a sandy loam and a silt loam at 0 % and 2 % (w/w), and K sat was measured. Biochars reduced K sat in both soils by 64 %–80 %, with the exception of AS800, which increased K sat by 98 % in the silt loam. Breakthrough curves for nitrate and ammonium, as well as leachate nutrient concentration, were also measured in the sandy loam columns. All biochars significantly decreased the quantity of ammonium in the leachate, by 22 % to 78 %, and slowed its movement through the soil profile. Ammonium retention was linked to high cation exchange capacity and a high oxygen-to-carbon ratio, indicating that the primary control of ammonium retention in biochar-amended soils is the chemical affinity between biochar surfaces and ammonium. Biochars had little to no effect on the timing of nitrate release, and only SW500 decreased total quantity, by 27 % to 36 %. The ability of biochar to retain nitrate may be linked to high micropore specific surface area, suggesting a physical entrapment rather than a chemical binding. Together, this work sheds new light on the combined chemical and physical means by which biochar may alter soils to impact nutrient leaching and hydraulic conductivity for agricultural production.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2022

Computing Thermodynamic Properties of Fluids Augmented by Nanoconfinement: Application to Pressurized Methane

Nanoconfined fluids exhibit remarkably different thermodynamic behavior compared to the bulk phase. These confinement effects render predictions of thermodynamic quantities of nanoconfined fluids challenging. In particular, confinement creates a spatially varying density profile near the wall that is primarily responsible for adsorption and capillary condensation behavior. Significant fluctuations in thermodynamic quantities, inherent in such nanoscale systems, coupled to strong fluid–wall interactions give rise to this near-wall density profile. Empirical models have been proposed to explain and model these effects, yet no first-principles based formulation has been developed. We present a statistical mechanics framework that embeds such a coupling to describe the effect of the fluid–wall interaction in amplifying the near-wall density behavior for compressible gases at elevated pressures such as pressurized methane in confinement. We show that the proposed theory predicts accurately the adsorbed layer thickness as obtained with small-angle neutron scattering measurements. Furthermore, the predictions of density under confinement from the proposed theory are shown to be in excellent agreement with available experimental and atomistic simulations data for a range of temperatures for nanoconfined methane. While the framework is presented for evaluating the near-wall density, owing to its rigorous foundation in statistical mechanics, the proposed theory can also be generalized for predicting phase-transition and nonequilibrium transport of nanoconfined fluids.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Fuel performance uncertainty quantification and sensitivity analysis in the presence of epistemic and aleatoric sources of uncertainties

Fuel performance modeling and simulation includes many uncertain parameters from models to boundary conditions, manufacturing parameters and material properties. These parameters exhibit large uncertainties and can have an epistemic or aleatoric nature, something that renders fuel performance code-to-code and code-to-measurements comparisons for complex phenomena such as the pellet cladding mechanical interaction (PCMI) very challenging. Additionally, PCMI and other complex phenomena found in fuel performance modeling and simulation induce strong discontinuities and non-linearities that can render difficult to extract meaningful conclusions form uncertainty quantification (UQ) and sensitivity analysis (SA) studies. In this work, we develop and apply a consistent treatment of epistemic and aleatoric uncertainties for both UQ and SA in fuel performance calculations and use historical benchmark-quality measurement data to demonstrate it. More specifically, the developed methodology is applied to the OECD/NEA Multi-physics Pellet Cladding Mechanical Interaction Validation benchmark. A cold ramp test leading to PCMI is modeled. Two measured quantities of interest are considered: the cladding axial elongation during the irradiations and the cladding outer diameter after the cold ramp. The fuel performance code used to perform the simulation is FAST. The developed methodology involves various steps including a Morris screening to decrease the number of uncertain inputs, a nested loop approach for propagating the epistemic and aleatoric sources of uncertainties, and a global SA using Sobol indices. The obtained results indicate that the fuel and cladding thermal conductivities as well as the cladding outer diameter uncertainties are the three inputs having the largest impact on the measured quantities. More importantly, it was found that the epistemic uncertainties can have a significant impact on the measured quantities and can affect the outcome of the global sensitivity analysis.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2024

Holographic entropy inequalities and multipartite entanglement

Abstract We study holographic entropy inequalities and their structural properties by making use of a judicious grouping of terms into certain multipartite information quantities. This allows us to recast cumbersome entropic expressions into much simpler ones which share interestingly rigid structures. By performing a systematic search over some of these structures, we are able to discover more than 1800 novel entropy inequalities for six parties, thereby demonstrating that these recastings provide a fruitful generating technique for uncovering new holographic entropy inequalities. In attempting to interpret the corresponding sign-definite quantities as correlation measures, we also obtain a no-go result: the superbalance property of holographic entropy inequalities turns out to preclude them from being monotonic under partial tracing. In the process, we also comment on the geometrical significance of multipartite information quantities and present various structural relations amongst them.

Physics↗

DOE OSTI2026

Axisymmetric hydrodynamics in numerical relativity: treating coordinate singularity, artificial heating and modeling MHD instabilities

Two-dimensional axisymmetric simulations of binary neutron star (BNS) merger remnant are a cheap alternative to 3D simulations. To maintain realism for secular timescales, simulations must avoid accumulated errors from drifts in conserved quantities and artificial heating, and they must model turbulent transport in a way that remains plausible throughout the evolution. It is also crucial to avoid numerical artifacts due to the polar coordinate axis singularity. Methods that behave well near the axis often break flux-conservative form of the hydrodynamic equations, resulting in significant drifts in conserved quantities. We present a flux-conservative scheme that maintains smoothness near the axis without sacrificing conservative formulation of the equations or incurring drifts in conserved global quantities. We compare the numerical performance of different treatments of the hydrodynamic equations when evolving a hypermassive neutron star resembling the remnant of a BNS merger. These simulations demonstrate that the new scheme combines the axis smoothness of non-conservative methods with the mass and angular momentum conservation of other conservative methods on $\sim 10^2$ ms timescales of viscous and neutrino-driven evolution. Because fluid profiles remain smooth in the remnant interior, it is possible to remove artificial heating by evolving the entropy density. We show how physical heating and cooling terms can be easily calculated from source terms of the conservative evolution variables and demonstrate our implementation. Finally, we discuss and implement improvements to the effective viscosity scheme to better model the effect of magnetohydrodynamic instabilities as the remnant evolves.

axisymmetry↗

DOE OSTI2023

Toward accurate prediction of partial-penetration laser weld performance informed by three-dimensional characterization – Part II: μCT based finite element simulations

The mechanical behavior of partial-penetration laser welds exhibits significant variability in engineering quantities such as strength and apparent ductility. Understanding the root cause of this variability is important when using such welds in engineering designs. In Part II of this work, we develop finite element simulations with geometry derived from micro-computed tomography (μCT) scans of partial-penetration 304L stainless steel laser welds that were analyzed in Part I. We use these models to study the effects of the welds’ small-scale geometry, including porosity and weld depth variability, on the structural performance metrics of weld ductility and strength under quasi-static tensile loading. We show that this small-scale geometry is the primary cause of the observed variability for these mechanical response quantities. Additionally, we explore the sensitivity of model results to the conversion of the μCT data to discretized model geometry using different segmentation algorithms, and to the effect of small-scale geometry simplifications for pore shape and weld root texture. The modeling approach outlined and results of this work may be applicable to other material systems with small-scale geometric features and defects, such as additively manufactured materials.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Harnessing Nanobodies for Precision Targeting of Proteoforms: Opportunities and Challenges in Therapeutics and Diagnostics

Proteoforms are biologically distinct yet structurally similar proteins that play key roles in driving disease progression but are rarely accounted for in the development of therapeutics and diagnostics. Nanobodies (Nbs) have emerged as a therapeutic and diagnostic “silver bullet” as they possess unique structural and functional attributes that offer advantages over traditional antibodies. One of the most profound advantages of Nbs is the heightened sensitivity and ability to distinguish subtle changes in the conformation of a given protein. Thus, Nbs have significant potential as therapeutic and diagnostic agents that can identify and distinguish specific pathological proteoforms that underlie a given disease. However, there remain significant challenges in obtaining sufficient quantities and purities of specific proteoform antigens that are required for engineering proteoform-specific Nbs. Recent advancements in chemical biology tools for precision proteoform synthesis have made this task feasible for the first time. In this perspective, we discuss the advantages and challenges associated with developing proteoform-specific Nbs and how success in this endeavor will significantly advance the fields of therapeutics and diagnostics.

Antigens↗

DOE OSTI2023

Renewable Energy Materials Properties Database: Summary

Renewable energy is providing a growing share of electricity generation in the United States, with generation from utility scale wind and solar increasing by 12% and 29%, respectively, in 2020 (EIA 2021). Installation of new renewable energy facilities requires material inputs that range from common construction materials to specialized, high-performance materials that may have limited availability. This report summarizes the Department of Energy (DOE) Wind Energy Technologies Office (WETO) and DOE Solar Energy Technologies Office (SETO) database of materials used in domestic wind and solar installations. The Energy Act of 2020 directs WETO and SETO to deliver a "comprehensive physical property database of materials for use in [wind and solar] energy technologies, which shall identify the type, quantity, country of origin, source, significant uses, projected availability, and physical properties of materials used in [wind and solar] energy technologies" by no later than September 1, 2022. This report is the summary and directions for use of the Renewable Energy Materials Property Database (REMPD), in response to that direction. The related full text of the Energy Act of 2020 is provided in Appendix A. The focus of the REMPD and this accompanying report is on quantifying the raw and processed materials used in renewable energy technologies. The database contains information on the amount of each material that goes into wind and solar power plants, descriptions of the relevant material properties, and the primary countries of origin for each material. Some materials go through several stages of processing and/or are incorporated into subcomponents that make up the completed energy generation facilities. This report does not analyze supply chains for the production of renewable energy plant components. The Department of Energy has carried out related analysis in response to Executive Order 14017, which directed production of "America's Supply Chains" reports for Wind and Solar. The supply chain reports can be found at https://www.energy.gov/sites/default/files/2022-02/Wind%20Supply%20Chain%20Report%20-%20Final%202.25.22.pdf (Wind) and https://www.energy.gov/sites/default/files/2022-02/Solar%20Energy%20Supply%20Chain%20Report%20-%20Final.pdf (Solar). Additional reports in this series that are relevant to wind, solar and hybrid plants include: Energy Storage at https://www.energy.gov/sites/default/files/2022-02/Energy%20Storage%20Supply%20Chain%20Report%20-%20final.pdf and Neodymium Magnets at https://www.energy.gov/sites/default/files/2022-02/Neodymium%20Magnets%20Supply%20Chain%20Report%20-%20Final.pdf.

14 SOLAR ENERGY↗

DOE OSTI2024

Helium-electrospray improves sample delivery in X-ray single-particle imaging experiments

Abstract Imaging the structure and observing the dynamics of isolated proteins using single-particle X-ray diffractive imaging (SPI) is one of the potential applications of X-ray free-electron lasers (XFELs). Currently, SPI experiments on isolated proteins are limited by three factors: low signal strength, limited data and high background from gas scattering. The last two factors are largely due to the shortcomings of the aerosol sample delivery methods in use. Here we present our modified electrospray ionization (ESI) source, which we dubbed helium-ESI (He-ESI). With it, we increased particle delivery into the interaction region by a factor of 10, for 26 nm-sized biological particles, and decreased the gas load in the interaction chamber corresponding to an 80% reduction in gas scattering when compared to the original ESI. These improvements have the potential to significantly increase the quality and quantity of SPI diffraction patterns in future experiments using He-ESI, resulting in higher-resolution structures.

Science & Technology - Other Topics↗

DOE OSTI2025

Excess Density as a Descriptor for Electrolyte Solvent Design

Electrolytes mediate interactions between the cathode and anode and determine performance characteristics of batteries. Mixtures of multiple solvents are often used in electrolytes to achieve desired properties, such as viscosity, dielectric constant, boiling point, and melting point. Conventionally, multi-component electrolyte properties are approximated with linear mixing, but in practice, significant deviations are observed. Excess quantities can provide insights into the molecular behavior of the mixture and could form the basis for designing high-performance electrolytes. Here we investigate the excess density of commonly used Li-ion battery solvents such as cyclic carbonates, linear carbonates, ethers, and nitriles with molecular dynamics simulations. We additionally investigate electrolytes consisting of these solvents and a salt. The results smoothly vary with mole percent and are fit to permutation-invariant Redlich-Kister polynomials. Mixtures of similar solvents, such as cyclic-cyclic carbonate mixtures, tend to have excess properties that are lower in magnitude compared to mixtures of dissimilar substances, such as carbonate-nitrile mixtures. We perform experimental testing using our automated test stand, Clio, to provide validation to the observed simulation trends. We quantify the structure similarity using SOAP fingerprints to create a descriptor for excess density, enabling the design of electrolyte properties. To a first approximation, this will allow us to estimate the deviation of a mixture from ideal behavior based solely upon the structural dissimilarity of the components.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2022

Cluster Structures with Machine Learning Support in Neutron Star M-R relations

Neutron stars (NS) are compact objects with strong gravitational fields, and a matter composition subject to extreme physical conditions. The properties of strongly interacting matter at ultra-high densities and temperatures impose a big challenge to our understanding and modelling tools. Some difficulties are critical, since one cannot reproduce such conditions in our laboratories or assess them purely from astronomical observations. The information we have about neutron star interiors are often extracted indirectly, e.g., from the star mass-radius relation. The mass and radius are global quantities and still have a significant uncertainty, which leads to great variability in studying the micro-physics of the neutron star interior. This leaves open many questions in nuclear astrophysics and the suitable equation of state (EoS) of NS. Recently, new observations appear to constrain the mass-radius and consequently has helped to close some open questions. In this work, utilizing modern machine learning techniques, we analyze the NS mass-radius (M-R) relationship for a set of EoS containing a variety of physical models. Our objective is to determine patterns through the M-R data analysis and develop tools to understand the EoS of neutron stars in forthcoming works.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2020

Gravitational-wave signal of a core-collapse supernova explosion of a 15M ⊙ star

In this paper we report on the gravitational-wave signal computed in the context of a three-dimensional simulation of a core-collapse supernova explosion of a 15 M ⊙ star. The simulation was performed with our neutrino hydrodynamics code chimera . We detail the gravitational wave strains as a function of time, for both polarizations, and discuss their physical origins. We also present the corresponding spectral signatures. Gravitational wave emission in our model has two key features: low-frequency emission (less than 200 Hz) emanates from the gain layer as a result of neutrino-driven convection and the standing accretion shock instability (SASI), and high-frequency emission (greater than 600 Hz) emanates from the proto–neutron star due to Ledoux convection within it. The high-frequency emission dominates the gravitational wave emission in our model and emanates largely from the convective layer itself, not from the convectively stable layer above it, due to convective overshoot. Moreover, the low-frequency emission emanates from the gain layer itself, not from the proto–neutron star, due to accretion onto it. We provide evidence of the SASI in our model and demonstrate that the peak of our low-frequency gravitational wave emission spectrum corresponds to it. Given its origin in the gain layer, we classify the SASI emission in our model as p-mode emission and assign a purely acoustic origin, not a vortical–acoustic origin, to it. We compare the results of our three-dimensional model analysis with those obtained from the model’s two-dimensional counterpart and find a significant reduction in the strain amplitudes in the former case, as well as significant reductions in all related quantities. Our dominant proto–neutron star gravitational wave emission is not well characterized by emission from surface g modes, complicating the relationship between peak frequencies observed and the mass and radius of the proto–neutron star expressed by analytic estimates under the assumption of surface g-mode emission. We present our frequency normalized characteristic strain along with the sensitivity curves of current- and next-generation gravitational wave detectors. This simple analysis indicates that the spectrum of gravitational wave emission between approximately 20 Hz and approximately 1 kHz, stemming from neutrino-driven convection, the SASI, accretion onto the proto–neutron star, and proto–neutron star convection, will be accessible for a Galactic event.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2024

Transverse spin asymmetries and the electron Yukawa coupling at an FCC-ee

We show that measurements of single transverse-spin asymmetries at an 𝑒 + ⁢𝑒 − collider can enhance the sensitivity to the electron Yukawa coupling, possibly enabling observation of the Standard Model value for this quantity. We demonstrate that the significance in both the 𝑏⁢$\overline{𝑏}$ and semileptonic 𝑊⁢𝑊 final states can be enhanced by factors of up to 3 compared to inclusive cross-section determinations of this coupling for transversely polarized electrons. If the positrons can be simultaneously longitudinally polarized, even at the level of 30%, the significance can be enhanced by a factor of 5 or more. The method utilizes quantum interference between the Higgs signal and the continuum background and is also applicable in other 𝑊⁢𝑊 and 𝑍⁢𝑍 final states.

Phenomenology↗

DOE OSTI2024

Nucleon tomography and total angular momentum of valence quarks from synergy between lattice QCD and elastic scattering data

We present an exploratory work on integrating lattice-QCD results with experimental data for elastic scattering. Within the framework of generalized parton distributions, this approach allows for the extraction of detailed information about nucleon tomography and the total angular momentum carried by valence quarks. To accomplish this reliably, we introduce a new quantity, the “double ratio,” which significantly reduces the systematic uncertainties inherent in lattice QCD computations. Moreover, we introduce a “shadow” term in the extraction procedure, which is sensitive only to lattice-QCD results. This term allows us to investigate the model dependence of the extraction, providing a more flexible description of the nucleon that goes beyond the previously considered bell-shaped distribution.

Lattice QCD↗

DOE OSTI2022

Effects of plasma on physical properties of water: nanocrystalline-to-amorphous phase transition and improving produce washing

Recently is was discovered in various applications that many physical and chemical properties of water change their temperature dependence between about 35 and 60 degrees Celsius. In particular, heat conductance, light absorption, and surface tension all change their temperature dependence. These drastic changes were associated with water gradually changing its mesoscopic structure: while at the higher temperatures water is a uniform media (amorphous state), at the temperatures below transition it consists of many nano-to-micro-scale clusters (crystalline state). This transition is similar to the second order phase transition. In the present paper we show that treating water with non-thermal plasma (adding plasma-created active compounds) can lower the temperature of the transition and thus cause a significant change in such physical quantities as surface tension, viscosity, freezing rate, and wettability and washability. We present analytical estimates of the transition temperature shift based on the Debye-Hückel theory. We discuss the produce-washing experiments that illustrate the predicted effects.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2021

A Two-Step PCR Protocol Enabling Flexible Primer Choice and High Sequencing Yield for Illumina MiSeq Meta-Barcoding

High-throughput amplicon sequencing that primarily targets the 16S ribosomal DNA (rDNA) (for bacteria and archaea) and the Internal Transcribed Spacer rDNA (for fungi) have facilitated microbial community discovery across diverse environments. A three-step PCR that utilizes flexible primer choices to construct the library for Illumina amplicon sequencing has been applied to several studies in forest and agricultural systems. The three-step PCR protocol, while producing high-quality reads, often yields a large number (up to 46%) of reads that are unable to be assigned to a specific sample according to its barcode. Here, we improve this technique through an optimized two-step PCR protocol. We tested and compared the improved two-step PCR meta-barcoding protocol against the three-step PCR protocol using four different primer pairs (fungal ITS: ITS1F-ITS2 and ITS1F-ITS4, and bacterial 16S: 515F-806R and 341F-806R). We demonstrate that the sequence quantity and recovery rate were significantly improved with the two-step PCR approach (fourfold more read counts per sample; determined reads ≈90% per run) while retaining high read quality (Q30 > 80%). Given that synthetic barcodes are incorporated independently from any specific primers, this two-step PCR protocol can be broadly adapted to different genomic regions and organisms of scientific interest.

16S rDNA↗

DOE OSTI2021

Current Developments of Carbon Capture Storage and/or Utilization–Looking for Net-Zero Emissions Defined in the Paris Agreement

An essential line of worldwide research towards a sustainable energy future is the materials and processes for carbon dioxide capture and storage. Energy from fossil fuels combustion always generates carbon dioxide, leading to a considerable environmental concern with the values of CO2 produced in the world. The increase in emissions leads to a significant challenge in reducing the quantity of this gas in the atmosphere. Many research areas are involved solving this problem, such as process engineering, materials science, chemistry, waste management, and politics and public engagement. To decrease this problem, green and efficient solutions have been extensively studied, such as Carbon Capture Utilization and Storage (CCUS) processes. In 2015, the Paris Agreement was established, wherein the global temperature increase limit of 1.5 °C above pre-industrial levels was defined as maximum. To achieve this goal, a global balance between anthropogenic emissions and capture of greenhouse gases in the second half of the 21st century is imperative, i.e., net-zero emissions. Several projects and strategies have been implemented in the existing systems and facilities for greenhouse gas reduction, and new processes have been studied. This review starts with the current data of CO2 emissions to understand the need for drastic reduction. After that, the study reviews the recent progress of CCUS facilities and the implementation of climate-positive solutions, such as Bioenergy with Carbon Capture and Storage and Direct Air Capture. Future changes in industrial processes are also discussed.

Regufe, Maria João (ORCID:0000000327748302)↗

DOE OSTI2022

Effects of Plasma on Physical Properties of Water: Nanocrystalline-to-Amorphous Phase Transition and Improving Produce Washing

Washing fresh produce using Plasma-activated water recently became a promising eco-friendly alternative to using chemical additives such as Chlorine. We discuss the produce-washing experiments that illustrate that addition of plasma to washing water is a multi-faced phenomena. Not only it increases the sterilization ability of water by killing pathogens, but it also has improved washibility: the ability to remove pathogens from the cleaning surface. We propose an explanation of these features based on the recently discoveries that many physical and chemical properties of water change their temperature dependence between about 35 and 60 degrees Celsius. In particular, heat conductance, light absorption, and surface tension all change their temperature dependence. These drastic changes were associated with water gradually changing its mesoscopic structure: while at the higher temperatures water is a uniform media (amorphous state), at the temperatures below transition it consists of many nano-to-micro-scale clusters (crystalline state). This transition is similar to the second order phase transition. In the present paper we propose that treating water with non-thermal plasma (adding plasma-created active compounds) can lower the temperature of the transition and thus cause a significant change in such physical quantities as surface tension, viscosity, freezing rate, and wettability and washability.

He, Jinjie↗