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DOE OSTI2022

Geometric soft theorems

We derive a universal soft theorem for every scattering amplitude with at least one massless particle in an arbitrary theory of scalars. Our results follow from the geometry of field space and are valid for any choice of mass spectrum, potential terms, and higher-derivative interactions. For a vanishing potential, the soft limit of every amplitude is equal to the field-space covariant derivative of an amplitude with one fewer particle. Furthermore, the Adler zero and the dilaton soft theorem are special cases of our results. We also discuss more exotic scenarios in which the soft limit is non-trivial but still universal. Last but not least, we derive new theorems for multiple-soft limits which directly probe the field-space curvature, as well as on-shell recursion relations applicable to two-derivative scalar field theories exhibiting no symmetries whatsoever.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2023

Dynamics of fractionalized mean-field theories: Consequences for Kitaev materials

There have been substantial recent efforts, both experimentally and theoretically, to find a material realization of the Kitaev spin liquid—the ground state of the exactly solvable Kitaev model on the honeycomb lattice. Candidate materials are now plentiful, but the presence of non-Kitaev terms makes comparison between theory and experiment challenging. Here, we rederive time-dependent Majorana mean-field theory and extend it to include quantum phase information, allowing the direct computation of the experimentally relevant dynamical spin-spin correlator, which reproduces exact results for the unperturbed model. In contrast to previous work, we find that small perturbations do not substantially alter the exact result, implying that α-RuCl 3 is perhaps farther from the Kitaev phase than originally thought. Our approach generalizes to any correlator and to any model where Majorana mean-field theory is a valid starting point.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2025

Development and validation of non-axisymmetric heat flux simulations with 3D fields using the HEAT code

A new comprehensive module to simulate heat fluxes from three-dimensional (3D) magnetic fields has been implemented in the HEAT code. Especially compact tokamaks like SPARC require tools to predict and manage large heat fluxes. Existing release versions of HEAT can only simulate axisymmetric heat flux on 3D plasma facing components. The new module uses an M3D-C1 perturbed equilibrium and the MAFOT code to trace field lines of the perturbed 3D magnetic field. Heat flux is then assigned to the resulting footprints via a 3D layer model. The model distinguishes between the scrape-off layer, the magnetic lobes and the private flux region, and employs only 0D parameters like the layer width, diffusive spread and the last closed flux surface position in the perturbed edge to generate a heat flux profile. The magnitude is normalized to the total input power. Resulting heat flux simulations are compared and validated against infrared measurements in the DIII-D tokamak with applied 3D fields; good agreement is found for several cases. The new module can now be applied to the SPARC tokamak; a preliminary result for applied rotating 3D fields is shown.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2022

Regional Feedstock Partnership Biomass Quality Assessment Final Report

The United States (U.S.) Department of Energy (DOE) developed the Billion-Ton Vision to enable production of one-billion tons of sustainable, reliable biomass for the bioenergy industry by 2030 (Perlack et al., 2005). The Sun Grant Regional Feedstock Partnership (RFP) was organized to fill information gaps and validate biomass yield assumptions related to the Billion-Ton Study (Owens, 2018; Owens, Karlen, and Lacey, 2016). Along with the more than 130 scientific publications generated from these studies, yield and sustainability data from the RFP field trials not only validated the Billion-Ton estimates, but were critical in developing both the U.S. Billion-Ton Update report in 2011 and the 2016 Billion-Ton Report (DOE, 2011; 2016). The intention of this biomass quality assessment report is to build on these initial successes from the RFP field trials by focusing on variability in biomass quality data necessary to evaluate conversion performance. This report contains a summary of chemical quality results from samples collected as part of the RFP field trials. This report focuses on assessment of the impact of experimental agronomic designs on biomass properties followed by analyses of the impact of environmental and production variables on biomass properties. Datasets include species and other genetic variables, fertilizer treatments, harvest information, and yield, as well as other publicly available data such as precipitation, temperature, soil properties, and drought. The key outcomes from this chemical quality focused assessment have included: • Complete evaluation of the impacts of agronomic designs, genetics, and environmental conditions on chemical properties for Miscanthus, switchgrass, sorghum, energycane, mixed perennial grasses, and shrub willow short-rotation feedstocks • Over 30 peer review publications and technical reports focused on variability in quality data • Development of spatial and temporal environmental quality prediction maps for Miscanthus and switchgrass feedstocks allowing for comprehensive evaluation of variability in feedstock chemical quality across U.S. regions and over multiple harvest years

09 BIOMASS FUELS↗

DOE OSTI2023

Effective field theories as Lagrange spaces

We present a formulation of scalar effective field theories in terms of the geometry of Lagrange spaces. The horizontal geometry of the Lagrange space generalizes the Riemannian geometry on the scalar field manifold, inducing a broad class of affine connections that can be used to covariantly express and simplify tree-level scattering amplitudes. Meanwhile, the vertical geometry of the Lagrange space characterizes the physical validity of the effective field theory, as a torsion component comprises strictly higher-point Wilson coefficients. Imposing analyticity, unitarity, and symmetry on the theory then constrains the signs and sizes of derivatives of the torsion component, implying that physical theories correspond to a special class of vertical geometry.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2021

An Integrated Multiscale Modeling Framework for Unconventional Stimulation and Production (Final Report)

The production of oil and gas from unconventional reservoirs largely depends upon two main features operating at different scales: (1) the establishment of a reservoir scale stimulated fracture network that effectively communicates with the rock volume, enhancing permeability and transport to the wellbore and (2) the coupled multi-phase flow, chemical and mechanical processes affecting the migration of hydrocarbons from the low permeability country rock adjacent to the stimulated fracture network. To date, there has been no simulation framework that allows seamless and integrated prediction of these features across spatial scales extending from the pore structure of the reservoir rock to the volume of the reservoir. In addition, there has been a lack of suitable field measurements to test such models, as stimulation and production data are often proprietary and not freely available to national laboratories and academic institutions. New multi-scale simulation capabilities are needed that are validated against suitable field-based research experiments on hydraulic fracturing and shale production.

02 PETROLEUM↗

DOE OSTI2019

Analysis and fringe field scaling of a legacy set of electrostatic deflector aberration formulas [Chapter Seven]

In this work we performed an analysis of the derivation of first and second order analytic aberration formulas by Wollnik (1965) for the case of electrostatic deflectors in the horizontal plane. We found that these aberration formulas are valid for the main field of the deflector; however, they do not account for any fringe field effects. To address this issue, we modified the aberration formulas from Wollnik (1965) for a hard edge fringe field by scaling the particle inclinations at the entrance and exit edges of the deflector. These modified aberration formulas fully agree with electrostatic aberration formulas derived by Valetov and Berz (2020), as well as with differential-algebraic (DA) calculations of electrostatic deflector aberrations using the code COSY INFINITY.

43 PARTICLE ACCELERATORS↗

DOE OSTI2024

Overview of preparation for the American WAKE ExperimeNt (AWAKEN)

The American WAKE ExperimeNt (AWAKEN) is a multi-institutional field campaign focused on gathering critical observations of wind farm–atmosphere interactions. These interactions are responsible for a large portion of the uncertainty in wind plant modeling tools that are used to represent wind plant performance both prior to construction and during operation and can negatively impact wind energy profitability. The AWAKEN field campaign will provide data for validation, ultimately improving modeling and lowering these uncertainties. The field campaign is designed to address seven testable hypotheses through the analysis of the observations collected by numerous instruments at 13 ground-based locations and on five wind turbines. The location of the field campaign in Northern Oklahoma was chosen to leverage existing observational facilities operated by the U.S. Department of Energy Atmospheric Radiation Measurement program in close proximity to five operating wind plants. The vast majority of the observations from the experiment are publicly available to researchers and industry members worldwide, which the authors hope will advance the state of the science for wind plants and lead to lower cost and increased reliability of wind energy systems.

17 WIND ENERGY↗

DOE OSTI2021

Quantitative assessment of the influence of external magnetic field on clustering of nano-Fe3O4 particles in cementitious paste

In view of active rheology control of cementitious materials, nano-Fe{sub 3}O{sub 4} can be added as responsive particles. Following the concept of magnetorheological fluids, it is assumed that magnetic nanoparticles will form chains or clusters in cementitious paste following magnetic field lines. A quantitative experimental validation of this assumption is presented herein. The clustering of nano-Fe{sub 3}O{sub 4} particles under magnetic fields is studied by mapping iron (Fe) element distribution in cementitious paste using energy dispersive X-ray spectroscopy. By means of image analysis, the Fe-element patterns are quantified by the deviation of Fe-elements in a unit area from the mean value expected in case of a uniform distribution, as expressed by coefficient of variation (COV). The magneto-rheological responses of cementitious pastes are evaluated using small amplitude oscillatory shear technique. Results show that the magneto-rheological effect exhibits a linear relationship with the relative change of COV, providing a quantitative validation of magnetic clustering in cementitious paste.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Using an Analytic-Based Magnetic Charge Fourier Series Model to Study a Magnetic Lead Screw when Operating as a Magnetic Spring

A magnetic charge field analysis approach is presented that models an array of magnets by using a magnetic vector Fourier series representation. Using a Fourier series function enables the magnets' relative permeability to be accounted for and also reduces the computational burden. The accuracy of the presented modelling approach is validated by studying the fields and forces created by a magnetic lead screw when acting as a magnetic spring

Kouhshahi, Mojtaba Bahrami↗

DOE OSTI2020

Optimizing Bifacial PV Systems (Q3 FY2020 Project Report)

This project has four main technical objectives. Develop and improve bifacial performance models by adding the capability to evaluate electrical behavior and performance of bifacial modules and arrays under realistic field conditions including irradiance variability caused by racking, module frame, and position in the array. Instrument and monitor performance of fielded bifacial systems to validate performance models and to measure, analyze and publish on bifacial energy gain. These should include both research and commercial bifacial systems and cover a variety of deployment applications. Evaluate optimal bifacial system designs using simulations leveraging high performance computing, and also using full sized and miniaturized experimental field deployments. Establish and contribute to international test standards for bifacial system performance, testing, and safety, and work with the community to establish installation and siting best practices.

14 SOLAR ENERGY↗

DOE OSTI2021

2021 Q1 Project Report: Optimized Bifacial PV Systems (Q1 FY2021 Project Report)

This project has four main technical objectives: 1) Develop and improve bifacial performance models by adding the capability to evaluate electrical behavior and performance of bifacial modules and arrays under realistic field conditions including irradiance variability caused by racking, module frame, and position in the array. 2) Instrument and monitor performance of fielded bifacial systems to validate performance models and to measure, analyze and publish on bifacial energy gain. These should include both research and commercial bifacial systems and cover a variety of deployment applications. 3) Evaluate optimal bifacial system designs using simulations leveraging high-performance computing, and also using full sized and miniaturized experimental field deployments. 4) Establish and contribute to international test standards for bifacial system performance, testing, and safety, and work with the community to establish installation and siting best practices.

42 ENGINEERING↗

DOE OSTI2023

Simulating Heisenberg interactions in the Ising model with strong drive fields

The time evolution of an Ising model with large driving fields over discrete time intervals is shown to be reproduced by an effective XXZ-Heisenberg model at leading order in the inverse field strength. For specific orientations of the drive field, the dynamics of the XXX-Heisenberg model is reproduced. Finally, these approximate equivalences, valid above a critical driving field strength set by dynamical phase transitions in the Ising model, are expected to enable quantum devices that natively evolve qubits according to the Ising model to simulate more complex systems.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2024

A Gaussian field approach to the solvation of spherical ions in electrolyte solutions

In this paper, the electrostatic response of an electrolyte solution to a spherical ion is studied with a Gaussian field theory. In order to capture the ionic correlation effect in concentrated solutions, the bulk dielectric response function is described by a two-Yukawa response function. The modified response function of the solution is solved analytically in the spherical geometry, from which the induced charge density and the electrostatic energy are also derived analytically. Comparisons with results for small ions in electrolyte solutions from the hyper-netted chain theory demonstrate the validity of the Gaussian field theory.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

Modelling of parallel dynamics of a pellet-produced plasmoid

The parallel expansion of a dense, pellet-produced plasmoid is modelled with parameters relevant to pellet fuelling experiments in the Wendelstein7-X stellarator. Good agreement is found between the analytical theory and more detailed modelling. In particular, much of the energy deposited in the pellet by the ambient plasma is transferred to the pellet ions by the ambipolar electric field during the expansion. The validity of the hydrodynamic treatment of the plasmoid and the ambient plasma is discussed.

Physics↗

DOE OSTI2020

Three-dimensional traction microscopy accounting for cell-induced matrix degradation

Tractions exerted by cells on the extracellular matrix (ECM) are critical in many important physiological and pathological processes such as embryonic morphogenesis, wound healing, and cancer metastasis. Three-dimensional Traction Microscopy (3DTM) is a tool to quantify cellular tractions by first measuring the displacement field in the ECM in response to these tractions, and then using this measurement to infer tractions. Most applications of 3DTM have assumed that the ECM has spatially-uniform mechanical properties, but cells secrete enzymes that can locally degrade the ECM. In this work, a novel computational method is developed to quantify both cellular tractions and ECM degradation. In particular, the ECM is modeled as a hyperelastic, Neo-Hookean solid, whose material parameters are corrupted by a single degradation parameter. The feasibility of determining both the traction and the degradation parameter is first demonstrated by showing the existence and uniqueness of the solution. An inverse problem is then formulated to determine the nodal values of the traction vector and the degradation parameter, with the objective of minimizing the difference between a predicted and measured displacement field, under the constraint that the predicted displacement field satisfies the equation of equilibrium. The inverse problem is solved by means of a gradient-based optimization approach, and the gradient is computed efficiently using appropriately derived adjoint fields. The computational method is validated in-silico using a geometrically realistic neuronal cell model and synthetic traction and degradation fields. It is found that the method accurately recovers both the traction and degradation fields. Moreover, it is found that neglecting ECM degradation can yield significant errors in traction measurements. Finally, our method can extend the range of context where tractions can be appropriately measured.

42 ENGINEERING↗

DOE OSTI2022

Molecular simulations and NMR reveal how lipid fluctuations affect membrane mechanics

Lipid bilayers form the main matrix of functional cell membranes, and their dynamics underlie a host of physical and biological processes. Here we show that elastic membrane properties and collective molecular dynamics (MD) are related by the mean-square amplitudes (order parameters) and relaxation rates (correlation times) of lipid acyl chain motions. We performed all-atom MD simulations of liquid-crystalline bilayers that allow direct comparison with carbon-hydrogen (CH) bond relaxations measured with NMR spectroscopy. Previous computational and theoretical approaches have assumed isotropic relaxation, which yields inaccurate description of lipid chain dynamics and incorrect data interpretation. Instead, the new framework includes a fixed bilayer normal (director axis) and restricted anisotropic motion of the CH bonds in accord with their segmental order parameters, enabling robust validation of lipid force fields. Simulated spectral densities of thermally excited CH bond fluctuations exhibited well-defined spin-lattice (Zeeman) relaxations analogous to those in NMR measurements. Their frequency signature could be fit to a simple power-law function, indicative of nematic-like collective dynamics. Moreover, calculated relaxation rates scaled as the squared order parameters yielding an apparent K C modulus for bilayer bending. Our results show a strong correlation with K C values obtained from solid-state NMR studies of bilayers without and with cholesterol as validated by neutron spin-echo measurements of membrane elasticity. The simulations uncover a critical role of interleaflet coupling in membrane mechanics and thus provide important insights into molecular sites of emerging elastic properties within lipid bilayers.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2024

Field Evaluation of the Caney Shale as an Emerging Unconventional Play, Southern Oklahoma

The Mississippian-age Caney Shale is an emerging unconventional oil and gas (UOG) resource play in the southern Midcontinent and is prospective in the Anadarko, Ardmore, Marietta and western Arkoma basins. This play is enigmatic in that time equivalent Fayetteville Shale in the eastern Arkoma basin and Barnett Shale in the Ft. Worth Basin are major unconventional plays, whereas Caney Shale production is sparse and unpredictable (Cardott, 2017). In the Anadarko, Ardmore and Marietta basins, the Caney Shale is in the oil window, but its resource potential has not been adequately assessed. The Caney reservoir is about 60-300 m thick, is rich in total organic carbon, contains a large oil resource base, and has a strong natural gas drive; however, development has been hampered by high clay content and reactivity of the formation with water. The main objective of this initial four-year research project was to address these issues by establishing a Caney Shale Field Laboratory in the Ardmore Basin of southern Oklahoma to (a) conduct a comprehensive field characterization (b) perform field experiments, and (c) validate cost-effective technologies that will lead to a comprehensive and efficient development strategy plan for Caney Shale.

02 PETROLEUM↗