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DOE OSTI2021

No ordinary proteins: Adsorption and molecular orientation of monoclonal antibodies

The interaction of monoclonal antibodies (mAbs) with air/water interfaces plays a crucial role in their overall stability in solution. We aim to understand this behavior using pendant bubble measurements to track the dynamic tension reduction and x-ray reflectivity to obtain the electron density profiles (EDPs) at the surface. Native immunoglobulin G mAb is a rigid molecule with a flat, “Y” shape, and simulated EDPs are obtained by rotating a homology construct at the surface. Comparing simulations with experimental EDPs, we obtain surface orientation probability maps showing mAbs transition from flat-on Y-shape configurations to side-on or end-on configurations with increasing concentration. The modeling also shows the presence of β sheets at the surface. Overall, the experiments and the homology modeling elucidate the orientational phase space during different stages of adsorption of mAbs at the air/water interface. These finding will help define new strategies for the manufacture and storage of antibody-based therapeutics.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2026

Non-Invasive Electrode Impedance Estimation for Optimized Charge Profile Parameterization of Lithium-Ion Batteries

This work presents a non-invasive method for parameterizing a physically motivated equivalent circuit model of lithium-ion batteries using operando electrochemical impedance spectroscopy and time-domain data. The proposed model consists exclusively of linear circuit elements, enabling computationally efficient simulation and real-time implementation on battery management system chips. By integrating frequency- and time-domain measurements, the model accurately estimates internal states such as the negative electrode potential, achieving a root mean square error of 12.3 mV during fast charging validation. Parameterization requires only rate tests with sinusoidal perturbations at three different ambient temperatures, making the approach experimentally accessible. The model reveals key insights into battery behavior, including rate-dependent overpotentials primarily governed by charge transfer kinetics at the positive electrode, and temperature-dependent impedance contributions from both charge transfer and solid-state diffusion processes. Validation using reference electrodes confirms the model’s ability to detect lithium plating onset and reproduce impedance behavior across a wide range of operating conditions. The approach enables in situ optimization of fast charging profiles and lays the foundation for future extensions incorporating aging effects and plating dynamics.

25 ENERGY STORAGE↗

DOE OSTI2022

Temporal change in chromatin accessibility predicts regulators of nodulation in Medicago truncatula

Symbiotic associations between bacteria and leguminous plants lead to the formation of root nodules that fix nitrogen needed for sustainable agricultural systems. Symbiosis triggers extensive genome and transcriptome remodeling in the plant, yet an integrated understanding of the extent of chromatin changes and transcriptional networks that functionally regulate gene expression associated with symbiosis remains poorly understood. In particular, analyses of early temporal events driving this symbiosis have only captured correlative relationships between regulators and targets at mRNA level. Here, we characterize changes in transcriptome and chromatin accessibility in the model legume Medicago truncatula, in response to rhizobial signals that trigger the formation of root nodules. We profiled the temporal chromatin accessibility (ATAC-seq) and transcriptome (RNA-seq) dynamics of M. truncatula roots treated with bacterial small molecules called lipo-chitooligosaccharides that trigger host symbiotic pathways of nodule development. Using a novel approach, dynamic regulatory module networks, we integrated ATAC-seq and RNA-seq time courses to predict cis-regulatory elements and transcription factors that most significantly contribute to transcriptomic changes associated with symbiosis. Regulators involved in auxin (IAA4-5, SHY2), ethylene (EIN3, ERF1), and abscisic acid (ABI5) hormone response, as well as histone and DNA methylation (IBM1), emerged among those most predictive of transcriptome dynamics. RNAi-based knockdown of EIN3 and ERF1 reduced nodule number in M. truncatula validating the role of these predicted regulators in symbiosis between legumes and rhizobia. Our transcriptomic and chromatin accessibility datasets provide a valuable resource to understand the gene regulatory programs controlling the early stages of the dynamic process of symbiosis. The regulators identified provide potential targets for future experimental validation, and the engineering of nodulation in species is unable to establish that symbiosis naturally.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2022

Deterministic modelling of the SPERT IV reactor transients using the multi-physics capability of WIMS

The ANSWERS WIMS reactor physics code is being developed for whole core multi-physics modelling. The established neutronics capability for lattice calculations has recently been extended to be suitable for whole core modelling of Small Modular Reactors (SMRs). A whole core transport, SP3 or diffusion flux solution is combined with fuel assembly resonance shielding. An integrated thermal hydraulic solver permits temperature and density variations to feedback to the neutronics calculation. This capability can be applied to both steady state and time dependent transient problems. Nuclear reactor design and safety case development requires assessment of a range of reactor transients, to inform both normal operation limitations and accident scenario analysis. This paper presents new methodology developed in WIMS to couple the core neutronics to the integrated core thermal hydraulics solver for the simulation of reactor transients in whole core models. To support the validation of the multi-physics capability of WIMS, this capability has been applied to the reactivity insertion transient experiments performed in the plate fuelled SPERT-IV reactor. This study employs WIMS using the whole core solver MERLIN, which calculates the time-dependent flux distribution and magnitude, coupled to ARTHUR, which solves for the time-dependent thermal hydraulics solution, and provides thermal feedback via the cross sections generated by GEOM, which performs resonance shielding calculations and generates cross section data for the plate geometry. This spatial kinetics model, with dynamic cross section generation, allows for variations in the temperature and neutron flux profile with time.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

DOE OSTI2016

Graded-index optical dimer formed by optical force

We propose an optical dimer formed from two spherical lenses bound by the pressure that light exerts on matter. With the help of the method of force tracing, we find the required graded-index profiles of the lenses for the existence of the dimer. We study the dynamics of the opto-mechanical interaction of lenses under the illumination of collimated light beams and quantitatively validate the performance of the proposed dimer. We also examine the stability of the dimer due to the lateral misalignments and we show how restoring forces bring the dimer into lateral equilibrium. The dimer can be employed in various practical applications such as optical manipulation, sensing and imaging.

42 ENGINEERING↗

DOE OSTI2021

Development of Electro-chemical Battery Model for Plug-and-Play Eco-system Library

Energy storage components are fundamental to the concept of an Integrated Energy System (IES). They serve to store surplus energy during low-demand periods for later release when other IES components (i.e., Secondary Energy Source, Balance of Plant, etc.) would otherwise have to operate flexibly. This provision for storage avoids high-amplitude power ramps in these components thereby limiting thermal and mechanical stresses to their internals and providing for extended service life. This report describes a dynamic model that has been developed for an electrochemical battery. The lithium-ion (Li-ion) cell was selected as representative technology. The battery model was developed in the Dymola simulation environment and meets the requirements of the ecosystem plug-and-play library. The model accurately describes the electric dynamic response of a Li-ion battery for an imposed charging/discharging power profile. The corresponding physical limitations related to over-power scenarios, and the impact of the residual state of charge are accounted for in the model. A literature review of the major degradation processes affecting Li-ion batteries was performed. Given the purposes of the CTD-IES project, the progressive fade of the installed capacity, the reduction of the round-trip efficiency, and the limits on the number of charging/discharging cycles are aspects that need to be taken into account in techno-economic analyses. The modeling of these degradation phenomena becomes crucial when predictions over long time horizons (capacity expansion) are made. For each one of these phenomena, a brief description is given, and some figures to be implemented in the HERON optimization algorithm are presented.

25 ENERGY STORAGE↗

DOE OSTI2022

Efficient, Compact, and Smooth Variable Propulsion Motor (Final Report)

In this project, a new architecture of highly efficient hydraulic motor was developed for the propulsion of off-highway vehicles. The motor uses an adjustable linkage driving a cam to vary the displacement of the piston, resulting in a Variable Displacement Linkage Motor (VDLM). The motor uses low friction rolling element bearings to significantly reduce mechanical friction, especially in the demanding low-speed high-torque conditions experienced by off-highway vehicles. The VDLM has high torque capabilities for its size due to the radial piston packaging and use of a multi-lobe cam. A VDLM is very smooth due to the ability to tune the torque ripple through the design of the cam profile. The project was divided into three periods. During the first period, a dynamic model was constructed of the motor to predict the performance of the motor and the vehicle. During the second period, a single-cylinder learning prototype was designed, built, and tested to validate the models constructed in the first period. In the third period, a multi-cylinder prototype motor was optimized, designed, fabricated, and tested. The motor demonstrated excellent mechanical efficiency (above 92.5% across the range of displacements), but the experimentally measure volumetric efficiency was lower than expected due to higher leakage rates created by the poor tolerance control on the prototype. To validate the dynamic models developed in the first period and better understand design trade-offs. In the third period a multi-cylinder concept demonstration prototype will be designed, fabricated, and tested. The final prototype will be tested on a motor dynamometer and will be utilized in hardware-in-the-loop testing to demonstrate its efficiency and performance impacts on the overall drive train. The experimental results were used in a drive train simulation of a compact track loader operating through a drive cycle. Using the VDLM in a hydrostatic circuit yielded 17.1% reduction in fuel consumption and 36.5% reduction in a series hybrid transmission.

99 GENERAL AND MISCELLANEOUS↗

DOE OSTI2023

Collimation Systems for the PSR

This note provides a review of collimator systems being used or considered in high-intensity proton accelerators like SNS, J-PARC, LHC, and PIP-II. These facilities use collimators to remove beam halo, restrict transverse size and momentum in the beam to constrain beam losses around collimators and minimize beam losses downstream, particularly losses arising from particles missing the design location at the stripping foil when injected into the proton storage ring. Collimators are placed either in the transport injection lines (single-pass collimators) or in the rings (multi-pass collimators). Collimators in the transport line are placed around stripping foils in H- accelerators, allowing the beamline optics to get rid of the unstripped protons into well localized absorbers. Rings and proton accelerators mostly rely on tungsten scrapers and collimators in a multi-stage configuration to clean the scattered beam particles mainly responsible for heavy losses at high energies. Placement of the collimators is carefully chosen in terms of the right phase advance to maximize the collimating efficiency, whether the collimation is intended to match an injection stripping foil or a downstream acceptance. Collimation systems are designed with the specific concerns of each facility in mind, although all of them prioritize the minimization of activation due to beam losses to enable hands-on access during maintenance periods. At LANSCE, there are no high-energy collimators, although pairs of horizontal and vertical jaws are routinely used in the LEBT to clean and control the transverse beam profile delivered downstream. This report will help in understanding, together with the beam dynamics simulations, which collimation schemes would be most effective for the PSR upgrade. For example, SNS designed off-momentum collimators to be placed in a 90° arc bend, a high-dispersion region in the beam injection line, very similar to the bend at Line D in LANSCE. This system was very effective at minimizing losses during injection into the SNS accumulator ring and is being re-designed for future operation.

43 PARTICLE ACCELERATORS↗

DOE OSTI2024

Enhancing Biopreparedness through a Model System to Understand the Molecular Mechanisms that Lead to Pathogenesis and Disease Transmission: NW-BRaVE

The science of biopreparedness to counter biological threats hinges on understanding the fundamental principles and molecular mechanisms that lead to pathogenesis and disease transmission. Our vision to address this challenge is to create a powerful and user-friendly platform to elucidate the fundamental principles of how molecular interactions drive pathogen-host relationships and host shifts. We will enable groundbreaking discoveries by integrating a wide range of structural, genomics, proteomics, and other advanced omics measurements, along with evolutionary and artificial intelligence predictions. To make sure the system is applicable to real-world problems, we will develop it in the context of a tractable model system, the small, abundant, and accessible photosynthetic cyanobacteria and their constantly co-adapting viral pathogens, cyanophages. This model will maintain the system’s applicability to real-world problems and techniques, but the overall focus will be on elucidating general principles of detecting, assessing, and surveilling molecular interaction, adaptation, and coevolution that are system agnostic and therefore extensible to other viral-host interactions. Our overall objectives are to (1) identify the molecular complexes that comprise the cyanobacteria redox macromolecular subsystem and how they dynamically change with bacteriophage infection in situ, using cryo-electron tomography; (2) profile regulatory changes during infection using proteomics, multiomics, and experimental validation, and integrate the data with in situ structures; (3) use genomics and metagenomics to determine environmental and population factors across time scales that impact the interactions between marine cyanobacteria and their cyanophage parasites, predicting the evolutionary origins of in situ structural and functional interactions, convergence and coevolution; and (4) develop a data integration and transformation platform that facilitates the integration of in situ, proteomic, and evolutionary measurements of molecular interactions to surveil diverse hosts and parasites in various environmental contexts. These objectives address Focus Area 2 Reveal Molecular Interactions Across Biological Scales for Design of Targeted Interventions. Our powerful and user-friendly platform will enhance connections between the often-siloed fields of structure, molecular phenotype, and evolutionary genomics that are key to biopreparedness, but in need of integration (Figure 1). We will build an integrated navigation tool to facilitate the effective use of globally distributed experimental data for integrated analysis and predictive modeling. The project will develop, implement, and test a platform to assess host-pathogen molecular interactions, adaptation to hosts and host shifts, and coevolution between hosts and pathogens, successfully impacting the research community by revolutionizing abilities to study any host-pathogen interaction, encourage diverse community contributions, and gain fundamental insights into how proteins adapt to new contexts. This ability will be critical for designing early interventions to address future threats. We will build surveillance training capability, aiming for a fair and equitable response to future pandemics and biothreats.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2024

Generalized Quasi-Static Mooring System Modeling with Analytic Jacobians

This paper presents a generalized and efficient method for quasi-static analysis of mooring systems, including complex scenarios such as when shared mooring lines interconnect multiple floating wind or wave energy devices. While quasi-static mooring models are well established, most published formulations are focused on specific applications, and no publicly available implementations provide efficient handling of large mooring system networks. The present formulation addresses these gaps by: (1) formulating solutions for edge cases not typically supported by quasi-static models; (2) creating a fully generalized model structure such that any combination of mooring lines, point masses, and floating bodies can be assembled; and (3) deriving analytic expressions for the system Jacobians (stiffness matrices) so that systems with many degrees of freedom can be solved efficiently. These techniques form the theory basis of MoorPy, an open-source mooring analysis library. The model is demonstrated on nine scenarios of increasing complexity with features of interest for offshore renewable energy applications. When compared with steady-state results from a lumped-mass dynamic model, the results show that the quasi-static formulation accurately calculates profiles and tensions and that its analytic approach provides more efficient and reliable computation of system stiffness matrices than finite-differencing methods. These results verify the accuracy of the MoorPy model.

16 TIDAL AND WAVE POWER↗

DOE OSTI2018

Development of 80- and 100- Mile Work Day Cycles Representative of Commercial Pickup and Delivery Operation

When developing and designing new technology for integrated vehicle systems deployment, standard cycles have long existed for chassis dynamometer testing and tuning of the powertrain. However, to this day with recent developments and advancements in plug-in hybrid and battery electric vehicle technology, no true 'work day' cycles exist with which to tune and measure energy storage control and thermal management systems. To address these issues and in support of development of a range-extended pickup and delivery Class 6 commercial vehicle, researchers at the National Renewable Energy Laboratory in collaboration with Cummins analyzed 78,000 days of operational data captured from more than 260 vehicles operating across the United States to characterize the typical daily performance requirements associated with Class 6 commercial pickup and delivery operation. In total, over 2.5 million miles of real-world vehicle operation were condensed into a pair of duty cycles, an 80-mile cycle and a 100-mile cycle representative of the daily operation of U.S. class 3-6 commercial pickup and delivery trucks. Using novel machine learning clustering methods combined with mileage-based weighting, these composite representative cycles correspond to 90th and 95th percentiles for daily vehicle miles traveled by the vehicles observed. In addition to including vehicle speed vs time drive cycles, in an effort to better represent the environmental factors encountered by pickup and delivery vehicles operating across the United States, a nationally representative grade profile and key status information were also appended to the speed vs. time profiles to produce a 'work day' cycle that captures the effects of vehicle dynamics, geography, and driver behavior which can be used for future design, development, and validation of technology.

100 mile↗

NASA NTRS1974

Titan atmosphere models, 1973

The composition and structure of the atmosphere of Titan, based on theory and on spectroscopic and infrared data, is reviewed for the development of numerical engineering models. Light, nominal, and heavy atmospheres are described and tabulated, and their profiles of radius, temperature, pressure, and density are illustrated. Corresponding descriptions of atmospheric dynamics, condensates and surfaces are outlined.

Divine, N.↗

NASA NTRS1974

Lunar satellite techniques applicable to earth satellite geodesy

The techniques considered are related to gravity profiling from Doppler residuals, a solution for a surface mass distribution, and a dynamical approach for the estimation of random forces at each data point. The dynamical approach makes use of a new filtering method which uses sequential estimation theory to determine unknown and somewhat correlated forces which randomly perturb the orbit. It is concluded that lunar data reduction methods would be suitable for applications in connection with the GEOS-C/ATS-F mission.

Sjogren, W. L.↗

NASA NTRS1980

Transmission line model of the interaction of a long metal wire with the ionosphere

An equivalent electric circuit model is used to study the electrodynamic interactions of long orbiting metallic tethers with the ionospheric plasma and, in particular, to derive current and potential profiles along bare metallic tethers. In contrast with other models, this approach is dynamic, enabling both the transient behavior of the wire and its final equilibrium state to be derived. A comparison with the results of other models indicates the advantage of the present approach, especially in those cases where the internal resistance of the tether plays a major role in determining the current and potential distributions.

Arnold, D. A.↗

NASA NTRS1981

High-resolution ultraviolet solar observations from sounding rockets and Spacelab

High spatial (about 1 arcsec) and temporal (20 sec) resolution UV solar spectroscopy has been carried out by the Naval Research Laboratory from sounding rockets since 1975. The High Resolution Telescope and Spectrograph payload, consisting of a 300 mm diameter x 4500 mm focal length Cassegrain telescope and the tandem Woodsworth spectrograph, was used to make the observations. Using this instrument, a multitude of highly energetic phenomena can be observed in the chromosphere, transition zone, and corona. High-resolution photographs of the UV continuum at 1600 A, used to study the fine structure and evolution of the temperature minimum layer, show that because of its strong spatial and temporal intensity fluctuations, the 1600 A continuum emission comes from not only the temperature minimum, but a variety of temperature regimes. Similar spatial and temporal behavior is seen in lower chromospheric lines of Si I. Typical line profiles of the C IV 1550 A line illustrate the fine structure and dynamics of the transition zone; the mass and energy flux balance in this zone is also determined.

Brueckner, G. E.↗

NASA NTRS1982

The transfer function method for gear system dynamics applied to conventional and minimum excitation gearing designs

A transfer function method for predicting the dynamic responses of gear systems with more than one gear mesh is developed and applied to the NASA Lewis four-square gear fatigue test apparatus. Methods for computing bearing-support force spectra and temporal histories of the total force transmitted by a gear mesh, the force transmitted by a single pair of teeth, and the maximum root stress in a single tooth are developed. Dynamic effects arising from other gear meshes in the system are included. A profile modification design method to minimize the vibration excitation arising from a pair of meshing gears is reviewed and extended. Families of tooth loading functions required for such designs are developed and examined for potential excitation of individual tooth vibrations. The profile modification design method is applied to a pair of test gears.

Mark, W. D.↗

NASA NTRS1983

Numerical simulations of loops heated to solar flare temperatures. I - Gasdynamics. II - X-ray and UV spectroscopy

The NRL's Dynamic Flux Tube Model is used to numerically simulate the dynamic response of a coronal magnetic loop to an energy input of the order encountered in solar flares. The coronal plasma is heated by the deposition of flare energy at the top of the loop to more than 10 million K, yielding a conduction front that moves toward the chromosphere, where the plasma is heated by the large downward conductive flux and ablates upward to the coronal part of the loop at velocities of a few hundred km/sec. The conduction front simultaneously produces chromospheric ablation and compresses the material ahead of it. With the aid of compressional instabilities, the compressed plasma grows throughout the flare heating phase, presenting a possible source of the flare optical continuum emission which is correlated with soft X-ray radiation. The observational consequences of rapidly heated loop gas dynamic processes are discussed. In the second part of this presentation, the dynamical calculation results previously obtained are used to predict the spectral line intensities, profiles and wavelengths of several X-ray lines and the UV line of Fe XXI at 1354.1 A. Three different viewing orientations of the loop are considered.

Cheng, C.-C.↗

NASA NTRS1983

The High Spectral Resolution Lidar

The High Spectral Resolution Lidar (HSRL) system was developed for the remote measurement of atmospheric optical properties. Measurements are obtained by the separation of the backscattered signal into aerosol and molecular channels using a high spectral resolution Fabry-Perot optical interferometer to separate the aerosol contributions to backscatter near the laser wavelength from the Doppler-shifted molecular component of the backscatter. The transmitter consists of an optically pumped pulsed dye laser of the oscillator-amplifier design which emits at 467.88 nm, with a bandwidth of less than 0.3 pm. The transmitter and receiver share a common Schmidt-Cassegrain telescope, although they do not share the same field stop, but rather two conjugate stops. The HSRL system uses a computer-controlled dual-channel photon-counting data acquisition system providing for stable measurements at very low power levels and an excellent dynamic range. The system has been used to obtain airborne measurements of height profiles of aerosol and molecular backscatter cross sections.

Eloranta, E. W.↗