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DOE OSTI2023

Solution Structure and Scaling Laws of Cylindrical and Tapered Bottlebrush Polymers

Bottlebrush polymers are a unique class of macromolecular architectures with a plethora of potential industrial and pharmaceutical applications that critically depend on the bottlebrush shape and dimensions. Here, a systematic series of 12 cylindrical and 12 cone-shaped (tapered) bottlebrush polymers with poly(tert-butyl acrylate) (PtBA) or polystyrene (PS) side chains were synthesized using the sequential addition of macromonomers ring-opening metathesis polymerization (SAM-ROMP) grafting-through method. Small-angle neutron scattering (SANS) studies on dilute solutions of the two types of bottlebrush polymers provided noninvasive characterization of their structural dimensions and chain conformations. Simulated SANS traces, generated using coarse-grained molecular dynamics simulations, reproduced the distinctive features observed in the experimental SANS signals and provided necessary validation for data modeling. The combined analysis of experimental and simulated SANS signals yielded key structural and conformational parameters, including the bottlebrush radius, length, and Kuhn length as well as the excluded volume parameter and the correlation length of the polymer side chains. Importantly, the obtained structural parameters followed well-defined scaling laws as a function of the backbone and side chain degrees of polymerization, as predicted by mean field theories. In conclusion, these findings provide clear experimental and computational evidence of the interdependence of structural and conformational properties in an important class of polymer architectures.

36 MATERIALS SCIENCE↗

DOE OSTI2025

In Situ Diffraction and Ex Situ Transmission X‐Ray Microscopy Studies of Solid‐State Upcycling for NMC Cathodes

Upcycling of recycled LiNi 0.6 Mn 0.2 Co 0.2 O 2 (NMC622) cathodes offers an economical route to produce cathode materials with increased energy density (i.e., LiNi 0.8 Mn 0.1 Co 0.1 O 2 , NMC811) that meet the performance needs of present-day electric vehicles. In this work, solid-state upcycling of NMC622 via calcination with Ni(OH) 2 and LiOH was monitored using in situ synchrotron powder X-ray diffraction measurements. Sequential Rietveld refinements indicate that the calcination proceeds by initially converting Ni(OH) 2 to a rocksalt NiO phase followed by lithiation of NiO to form LiNiO 2 (LNO), with both NMC and LNO phases present in nearly equal proportions at the calcination endpoint. Variable-energy transmission X-ray microscopy tomograms of upcycled samples reveal that the NMC and LNO domains are intermixed at sub-micron length scales. Depth-dependent analysis of multi-elemental fitting maps matches the expected NMC811 composition at the secondary particle level and indicates that transition metal diffusion is not limited by the secondary particle size.

cathode upcycling↗

DOE OSTI2024

Energy characteristics of multi-chiller load distribution algorithms in a large office building

Here, this study evaluates the energy efficiency of multi-chiller systems in large office buildings, focusing on their optimization across various climate zones as defined by ASHRAE. Using EnergyPlus for simulations, the research examines five different load distribution algorithms in multi-chiller systems that range from one to ten chillers, aiming to understand their effectiveness in 15 distinct climate zones. The primary objectives of the study include identifying the energy efficiency of multi-chiller systems in each climate zone, determining the appropriate number of chillers for each zone, and evaluating the performance of the load distribution algorithms. Based on the U.S. Department of Energy’s commercial building model, the results suggest that multi-chiller systems can significantly reduce cooling energy consumption in various climates. Among the algorithms evaluated, the Sequential Uniform Part Load Ratio (SUPLR) algorithm demonstrates notable efficiency, especially in the 4A climate zone (Baltimore), where it achieves substantial energy savings. Applying the SUPLR algorithm in a multi-chiller setup with four chillers in this zone leads to an estimated 24.5 % reduction in energy usage, equivalent to 183 MW annually. The research indicates that a range of 3 to 5 chillers is typically optimal for most climate zones. In-depth analysis in the 4A climate zone highlights the importance of minimizing operation hours at low Part Load Ratios (PLR) to ensure that chillers operate at a high Coefficient of Performance (COP). This strategy underscores the potential of well-designed multi-chiller systems to reduce cooling energy demand, particularly in climates with transitional seasons. This study provides an overview of the energy-saving potential of multi-chiller systems, applicable across a variety of climatic scenarios.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

NASA NTRS1988

EUVE/XTE orbit decay study

The Explorer Platform (EP) program currently comprises two missions, the Extreme Ultraviolet Explorer (EUVE) and the X-ray Timing Explorer (XTE), each of which consists of a scientific payload mounted to the EP. The EP has no orbit maintenance capability. The EP with the EUVE payload will be launched first. At the end of the EUVE mission, the spacecraft will be serviced by the Space Transportation System (STS), and the EUVE instrument will be exchanged for the XTE. The XTE mission will continue until reentry or reservicing by the STS. Because the missions will be using the EP sequentially, the orbit requirements are unusually constrained by orbit decay rates. The initial altitude must be selected so that, by the end of the EUVE mission (2.5 years), the spacecraft will have decayed to an altitude within the STS capabilities. In addition, the payload exchange must occur at an altitude that ensures meeting the minimum XTE mission lifetime (3 years) because no STS reboost will be available. Studies were performed using the Goddard Mission Analysis System to estimate the effects of mass, cross-sectional area, and solar flux on the fulfillment of mission requirements. In addition to results from these studies, conclusions are presented as to the accuracy of the Marshall Space Flight Center solar flux predictions.

Richon, K.↗

NASA NTRS2012

Variable-Speed Simulation of a Dual-Clutch Gearbox Tiltrotor Driveline

This investigation explores the variable-speed operation and shift response of a prototypical two-speed dual-clutch transmission tiltrotor driveline in forward flight. Here, a Comprehensive Variable-Speed Rotorcraft Propulsion System Modeling (CVSRPM) tool developed under a NASA funded NRA program is utilized to simulate the drive system dynamics. In this study, a sequential shifting control strategy is analyzed under a steady forward cruise condition. This investigation attempts to build upon previous variable-speed rotorcraft propulsion studies by 1) including a fully nonlinear transient gas-turbine engine model, 2) including clutch stick-slip friction effects, 3) including shaft flexibility, 4) incorporating a basic flight dynamics model to account for interactions with the flight control system. Through exploring the interactions between the various subsystems, this analysis provides important insights into the continuing development of variable-speed rotorcraft propulsion systems.

DeSmidt, Hans↗

NASA NTRS2016

Statistical Emulator for Expensive Classification Simulators

Expensive simulators prevent any kind of meaningful analysis to be performed on the phenomena they model. To get around this problem the concept of using a statistical emulator as a surrogate representation of the simulator was introduced in the 1980's. Presently, simulators have become more and more complex and as a result running a single example on these simulators is very expensive and can take days to weeks or even months. Many new techniques have been introduced, termed criteria, which sequentially select the next best (most informative to the emulator) point that should be run on the simulator. These criteria methods allow for the creation of an emulator with only a small number of simulator runs. We follow and extend this framework to expensive classification simulators.

Ross, Jerret↗

DOE OSTI2022

Generating Sequential PV Deployment Scenarios for High Renewable Distribution Grid Planning

This paper introduces a novel approach for generating solar photovoltaic (PV) plant deployment scenarios for grid integration planning. The approach guarantees consistency among scenarios of the same deployment by ensuring that higher penetration scenarios contain PV units deployed in lower penetration scenarios. It also constrains the size and spatial distribution of the PV plants and considers three placement types. A case study on a real-world distribution system proves that the precepts of scenario consistency, deployment diversity, and placement are met. The study further investigates the impact of the resulting scenarios via a stochastic hosting capacity analysis. Results indicate that the ratio between PV and load sizes, referred to as the nodal PV penetration factor (NPPF), is a key driver of the grid integration impact. By reducing the NPPF from 5 to 2, the maximum hosting capacity increased by at least 112%. The study also reveals that scenarios under random placement can lead to higher hosting capacity values.

ENERGY PLANNING, POLICY, AND ECONOMY,SOLAR ENERGY↗

DOE OSTI2022

Search for new physics in the lepton plus missing transverse momentum final state in proton-proton collisions at $\sqrt{s} =$ 13 TeV

A search for physics beyond the standard model (SM) in final states with an electron or muon and missing transverse momentum is presented. The analysis uses data from proton-proton collisions at a centre-of-mass energy of 13 TeV, collected with the CMS detector at the LHC in 2016–2018 and corresponding to an integrated luminosity of 138 fb−1. No significant deviation from the SM prediction is observed. Model-independent limits are set on the production cross section of W’ bosons decaying into lepton-plus-neutrino final states. Within the framework of the sequential standard model, with the combined results from the electron and muon decay channels a W’ boson with mass less than 5.7 TeV is excluded at 95% confidence level. Results on a SM precision test, the determination of the oblique electroweak W parameter, are presented using LHC data for the first time. These results together with those from the direct W’ resonance search are used to extend existing constraints on composite Higgs scenarios. This is the first experimental exclusion on compositeness parameters using results from LHC data other than Higgs boson measurements.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

NASA NTRS1974

First results from the crop identification technology assessment for remote sensing /CITARS/

The CITARS task design, including objectives, analysis methodology and experimental procedures, is described and first results from this effort are presented. The extensive ground truth data set acquired for the CITARS task is described and discussed in some detail. Results of the accuracy tests for the photo interpretative CITARS ground truth are given. Results of the assessment of the ERTS MSS data for cloud cover and electronic quality are presented. Some results of the geometric correction and registration of the time sequential CITARS ERTS data are given. Finally, the field boundary selection problem is addressed and the results of the use of new technology for boundary selection are presented.

Hall, F. G.↗

DOE OSTI2022

Generating Sequential PV Deployment Scenarios for High Renewable Distribution Grid Planning: Preprint

ENERGY PLANNING, POLICY, AND ECONOMY,SOLAR ENERGY↗

NASA NTRS1997

Modeling of Rolling Element Bearing Mechanics: Computer Program Updates

The Rolling Element Bearing Analysis System (REBANS) extends the capability available with traditional quasi-static bearing analysis programs by including the effects of bearing race and support flexibility. This tool was developed under contract for NASA-MSFC. The initial version delivered at the close of the contract contained several errors and exhibited numerous convergence difficulties. The program has been modified in-house at MSFC to correct the errors and greatly improve the convergence. The modifications consist of significant changes in the problem formulation and nonlinear convergence procedures. The original approach utilized sequential convergence for nested loops to achieve final convergence. This approach proved to be seriously deficient in robustness. Convergence was more the exception than the rule. The approach was changed to iterate all variables simultaneously. This approach has the advantage of using knowledge of the effect of each variable on each other variable (via the system Jacobian) when determining the incremental changes. This method has proved to be quite robust in its convergence. This technical memorandum documents the changes required for the original Theoretical Manual and User's Manual due to the new approach.

Ryan, S. G.↗

DOE OSTI2023

Reaction–Diffusion Coupling Facilitates the Sequential Precipitation of Metal Ions from Battery Feedstock Solutions

Here, the development of new technologies for chemical separations is urgently needed to meet the surging demand for critical materials that has strained resources and caused environmental challenges. Inspired by the classic Liesegang experiment, we demonstrated the separation of critical metal ions based on the coupling of ion diffusion and precipitation kinetics. For this purpose, a model feedstock solution simulating dissolved battery electrodes was placed on top of a hydrogel loaded with a precipitating agent, namely sodium hydroxide. As the lithium, manganese, cobalt, and nickel ions diffused into the gel, a gradient of precipitates formed along the length of the reactor. Elemental analysis of the spatially distributed precipitates showed the enrichment of nickel near the gel-solution interface, followed by the formation of an almost pure (>96%) manganese product further along the reactor. Optimization experiments revealed that a sodium hydroxide concentration of 10 mM and a gel/solution volume ratio of 2:1 favored efficient separations. The robustness of the method was demonstrated in four out of five feedstock compositions of typically used battery cathodes. Our proof-of-concept experiments present a paradigm for critical materials separations that does not require specialty chemicals, binding agents, membranes, or toxic solvents.

25 ENERGY STORAGE↗

DOE OSTI2021

Numerical Analysis of Fuel Effects on Advanced Compression Ignition Using a Cooperative Fuel Research Engine Computational Fluid Dynamics Model

Growing environmental concerns and demand for a better fuel economy are driving forces that motivate the research for more advanced engines. Multi-mode combustion strategies have gained attention for their potential to provide high thermal efficiency and low emissions for light-duty applications. These strategies target optimizing the engine performance by correlating different combustion modes to load operating conditions. The extension from boosted spark ignition (SI) mode at high loads to advanced compression ignition (ACI) mode at low loads can be achieved by increasing the compression ratio and utilizing intake air heating. Further, in order to enable an accurate control of intake charge condition for ACI mode and rapid mode-switches, it is essential to gain fundamental insights into the autoignition process. Within the scope of ACI, homogeneous charge compression ignition (HCCI) mode is of significant interest. It is known for its potential benefits, operation at low fuel consumption, low NOx, and particulate matter (PM) emissions. In the present work, a virtual Cooperative Fuel Research (CFR) engine model is used to analyze fuel effects on ACI combustion. In particular, the effect of fuel octane sensitivity (S) (at constant Research Octane Number (RON)) on autoignition propensity is assessed under beyond-RON (BRON) and beyond-MON (BMON) ACI conditions. The three-dimensional CFR engine computational fluid dynamics (CFD) model employs a finite-rate chemistry approach with a multi-zone binning strategy to capture autoignition. Two binary blends with Research Octane Number (RON) of 90 are chosen for this study: primary reference fuel (PRF) with S = 0 and toluene–heptane (TH) blend with S = 10.8, representing paraffinic and aromatic gasoline surrogates. Reduced mechanisms for these blends are generated from a detailed gasoline surrogate kinetic mechanism. Simulation results with the reduced mechanisms are validated against experimental data from an in-house CFR engine, with respect to in-cylinder pressure, heat release rate, and combustion phasing. Thereafter, the sensitivity of combustion behavior to ACI operating condition (BRON versus BMON), air-fuel ratio (λ = 2 and 3), and engine speed (600 and 900 rpm) is analyzed for both fuels. It is shown that the sensitivity of a fuel’s autoignition characteristics to λ and engine speed significantly differs at BRON and BMON conditions. Moreover, this sensitivity is found to vary among fuels, despite the same RON. It is also observed that the presence of low-temperature heat release (LTHR) under BRON condition leads to more sequential autoignition and longer combustion duration than BMON condition. Finally, the study indicates that the octane index (OI) fails to capture the trend in the variation of autoignition propensity with S under the BMON condition.

33 ADVANCED PROPULSION SYSTEMS↗

DOE OSTI2020

The hidden geometry of particle collisions

We establish that many fundamental concepts and techniques in quantum field theory and collider physics can be naturally understood and unified through a simple new geometric language. The idea is to equip the space of collider events with a metric, from which other geometric objects can be rigorously defined. Our analysis is based on the energy mover’s distance, which quantifies the “work” required to rearrange one event into another. This metric, which operates purely at the level of observable energy flow information, allows for a clarified definition of infrared and collinear safety and related concepts. A number of well-known collider observables can be exactly cast as the minimum distance between an event and various manifolds in this space. Jet definitions, such as exclusive cone and sequential recombination algorithms, can be directly derived by finding the closest few-particle approximation to the event. Several area- and constituent-based pileup mitigation strategies are naturally expressed in this formalism as well. Finally, we lift our reasoning to develop a precise distance between theories, which are treated as collections of events weighted by cross sections. In all of these various cases, a better understanding of existing methods in our geometric language suggests interesting new ideas and generalizations.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

NASA NTRS1985

Gravity wave vertical energy flux at 95 km

A three-field photometer (3FP) located at Mt. Torrens near Adelaide, is capable of monitoring different airglow emissions from three spaced fields in the sky. A wheel containing up to six different narrow bandpass interference filters can be rotated, allowing each of the filters to be sequentially placed into each of the three fields. The airglow emission of interest is the 557.7 nm line which has an intensity maximum at 95 km. Each circular field of view is located at the apexes of an equilateral triangle centered on zenith with diameters of 5 km and field separations of 13 km when projected to the 95-km level. The sampling period was 30 seconds and typical data lengths were between 7 and 8 hours. The analysis and results from the interaction of gravity waves on the 557.7 nm emission layer are derived using an atmospheric model similar to that proposed by Hines (1960) where the atmosphere is assumed isothermal and perturbations caused by gravity waves are small and adiabatic, therefore, resulting in linearized equations of motion. In the absence of waves, the atmosphere is also considered stationary. Thirteen nights of quality data from January 1983 to October 1984, covering all seasons, are used in this analysis.

Jacob, P. G.↗

NASA NTRS1989

Unconditionally stable concurrent procedures for transient finite-element analysis

A family of algorithms was outlined which would appear to be particularly well-suited for implementation in a parallel environment. This is due to the fact that for any partition of the mesh each subdomain in the partition can be processed over a time step simultaneously and independently of the rest. The method eliminates the need for assembling and factorizing large global arrays while retaining the unconditional stability properties of the algorithms used at the local level. To critically appraise the proposed methodology, two limiting cases were considered: element-by-element mesh partitions, and coarse mesh partitions. It was concluded that while the proposed methodology can be useful in sequential machines, it would appear to be promising as it bears on computation. It should also be emphasized that extensions of the method to nonlinear problems are possible.

Ortiz, Michael↗

NASA NTRS2010

Multiple Velocity Profile Measurements in Hypersonic Flows using Sequentially-Imaged Fluorescence Tagging

Nitric-oxide planar laser-induced fluorescence (NO PLIF) was used to perform velocity measurements in hypersonic flows by generating multiple tagged lines which fluoresce as they convect downstream. For each laser pulse, a single interline, progressive scan intensified CCD camera was used to obtain separate images of the initial undelayed and delayed NO molecules that had been tagged by the laser. The CCD configuration allowed for sub-microsecond acquisition of both images, resulting in sub-microsecond temporal resolution as well as sub-mm spatial resolution (0.5-mm x 0.7-mm). Determination of axial velocity was made by application of a cross-correlation analysis of the horizontal shift of individual tagged lines. Quantification of systematic errors, the contribution of gating/exposure duration errors, and influence of collision rate on fluorescence to temporal uncertainty were made. Quantification of the spatial uncertainty depended upon the analysis technique and signal-to-noise of the acquired profiles. This investigation focused on two hypersonic flow experiments: (1) a reaction control system (RCS) jet on an Orion Crew Exploration Vehicle (CEV) wind tunnel model and (2) a 10-degree half-angle wedge containing a 2-mm tall, 4-mm wide cylindrical boundary layer trip. The experiments were performed at the NASA Langley Research Center's 31-inch Mach 10 wind tunnel.

Bathel, Brett F.↗

DOE OSTI2026

Fragmentation dynamics of CS 2 dications and trications following S 2p ionization

Here, we present the results from a detailed study of the fragmentation dynamics of CS$_2^{2+}$ and CS$_2^{3+}$, formed in intense femtosecond soft x-ray pulses above the sulfur 2p edge, primarily through single core photoionization from the S 2p site, and subsequent Auger–Meitner decay(s). By combining three-dimensional velocity map imaging with covariance analysis, we determine the relative momenta of the ions produced in each two- and three-body fragmentation channel, at significantly higher ion count rates than conventional coincidence measurements. We shed new light on the wide range of fragmentation channels observed from the CS 2 dication and trication, including channels that involve ionization-induced bond formation and fragmentations producing undetected neutral cofragments. In the latter case, a “native frames” approach is used to isolate contributions from concerted and sequential fragmentations and extract dynamical information about each step of a concerted fragmentation process. While dications often fragment sequentially, the trication is dominated by concerted fragmentation. The main trication fragmentation channel into S + + C + + S + can be well-approximated by classical Coulombic simulations of the ground-state geometry distribution, reflecting both the nature of the trication potential energy surface and the rapid multiple ionization prior to substantial structural dynamics. This study demonstrates ways in which fundamental insights into the fragmentation dynamics of polycations following x-ray ionization may be extracted, which will be beneficial to future studies that employ time-resolved x-ray Coulomb explosion imaging to study ultrafast photochemistry.

Allum, Felix [Deutsches Elektronen-Synchrotron (DE↗