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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 127 records · Page 7
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Processing Effects on the Self-Assembly of Brush Block Polymer Photonic Crystals

Here,the self-assembly of poly(dimethylsiloxane)-b-poly(trimethylene carbonate) (PDMS-b-PTMC) bottlebrush block polymers was investigated under different processing conditions. Small-angle X-ray scattering (SAXS) and UV/Visible spectroscopy provided insight into the self-assembly and structure in response to heating and applied pressure. In the absence of applied pressure (i.e., before annealing), the PDMS-b-PTMC bottlebrush block polymers are white solids and adopt small, randomly oriented lamellar grains. Heating the materials to 140 °C in the absence of applied pressure appears to “lock in” the isotropic, short-range-ordered state, preventing the formation of the long-range-ordered lamellar structure responsible for photonic properties. Applying modest anisotropic pressure (3 psi) between parallel plates at ambient temperature orients the short-range lamellar grains; however, applied pressure alone does not produce long-range order. Only when the bottlebrush block polymers were heated (>100 °C) under modest pressure (3 psi) were long-range-ordered photonic crystals formed. Analysis of the SAXS data motivated analogies to liquid crystals and revealed the potential self-assembly pathway. These results provide insight into the structure and self-assembly of bottlebrush block polymers with low glass transition temperature side chains in response to different processing conditions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Design of multi-scale protein complexes by hierarchical building block fusion

A systematic and robust approach to generating complex protein nanomaterials would have broad utility. We develop a hierarchical approach to designing multi-component protein assemblies from two classes of modular building blocks: designed helical repeat proteins (DHRs) and helical bundle oligomers (HBs). We first rigidly fuse DHRs to HBs to generate a large library of oligomeric building blocks. We then generate assemblies with cyclic, dihedral, and point group symmetries from these building blocks using architecture guided rigid helical fusion with new software named WORMS. X-ray crystallography and cryo-electron microscopy characterization show that the hierarchical design approach can accurately generate a wide range of assemblies, including a 43 nm diameter icosahedral nanocage. The computational methods and building block sets described here provide a very general route to de novo designed protein nanomaterials.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Medial packing and elastic asymmetry stabilize the double-gyroid in block copolymers

Triply-periodic networks are among the most complex and functionally valuable self-assembled morphologies, yet they form in nearly every class of biological and synthetic soft matter building blocks. In contrast to simpler assembly motifs – spheres, cylinders, layers – networks require molecules to occupy variable local environments, confounding attempts to understand their formation. Here, we examine the double-gyroid network phase by using a geometric formulation of the strong stretching theory of block copolymer melts, a prototypical soft self-assembly system. The theory establishes the direct link between molecular packing, assembly thermodynamics and the medial map, a generic measure of the geometric center of complex shapes. We show that “medial packing” is essential for stability of double-gyroid in strongly-segregated melts, reconciling a long-standing contradiction between infinite- and finite-segregation theories. Additionally, we find a previously unrecognized non-monotonic dependence of network stability on the relative entropic elastic stiffness of matrix-forming to tubular-network forming blocks. The composition window of stable double-gyroid widens for both large and small elastic asymmetry, contradicting intuitive notions that packing frustration is localized to the tubular domains. This study demonstrates the utility of optimized medial tessellations for understanding soft-molecular assembly and packing frustration via an approach that is readily generalizable far beyond gyroids in neat block copolymers.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Gaps and ways forward in atmospheric blocking and extreme weather research

Atmospheric blocking often results in significant weather extremes, such as heatwaves, droughts, cold spells, and floods in mid-latitude regions. However, the physical processes behind blocking and its response to climate change are not well understood, which undermines predictions and decision-making for climate mitigation and adaptation. As a phenomenon with a timescale at the interface of weather and climate, blocking interacts with various elements of the climate system and connects short-term weather events to long-term climate extremes. Understanding atmospheric blocking is crucial, given that climate change may impact its frequency, duration, and geographic distribution. This perspective discusses new experimental approaches to improve our understanding of this important subject.

Wang, Lei [Purdue University, West Lafayette, IN (↗
DOE OSTI2024

Blueprinting extendable nanomaterials with standardized protein blocks

A wooden house frame consists of many different lumber pieces, but because of the regularity of these building blocks, the structure can be designed using straightforward geometrical principles. The design of multicomponent protein assemblies, in comparison, has been much more complex, largely owing to the irregular shapes of protein structures. Here we describe extendable linear, curved and angled protein building blocks, as well as inter-block interactions, that conform to specified geometric standards; assemblies designed using these blocks inherit their extendability and regular interaction surfaces, enabling them to be expanded or contracted by varying the number of modules, and reinforced with secondary struts. Using X-ray crystallography and electron microscopy, we validate nanomaterial designs ranging from simple polygonal and circular oligomers that can be concentrically nested, up to large polyhedral nanocages and unbounded straight ‘train track’ assemblies with reconfigurable sizes and geometries that can be readily blueprinted. Because of the complexity of protein structures and sequence–structure relationships, it has not previously been possible to build up large protein assemblies by deliberate placement of protein backbones onto a blank three-dimensional canvas; the simplicity and geometric regularity of our design platform now enables construction of protein nanomaterials according to ‘back of an envelope’ architectural blueprints.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Decadal predictability of North Atlantic blocking and the NAO

Can multi-annual variations in the frequency of North Atlantic atmospheric blocking and mid-latitude circulation regimes be skilfully predicted? Recent advances in seasonal forecasting have shown that mid-latitude climate variability does exhibit significant predictability. However, atmospheric predictability has generally been found to be quite limited on multi-annual timescales. New decadal prediction experiments from NCAR are found to exhibit remarkable skill in reproducing the observed multi-annual variations of wintertime blocking frequency over the North Atlantic and of the North Atlantic Oscillation (NAO) itself. This is partly due to the large ensemble size that allows the predictable component of the atmospheric variability to emerge from the background chaotic component. The predictable atmospheric anomalies represent a forced response to oceanic low-frequency variability that strongly resembles the Atlantic Multi-decadal Variability (AMV), correctly reproduced in the decadal hindcasts thanks to realistic ocean initialization and ocean dynamics. The occurrence of blocking in certain areas of the Euro-Atlantic domain determines the concurrent circulation regime and the phase of known teleconnections, such as the NAO, consequently affecting the stormtrack and the frequency and intensity of extreme weather events. Therefore, skilfully predicting the decadal fluctuations of blocking frequency and the NAO may be used in statistical predictions of near-term climate anomalies, and it provides a strong indication that impactful climate anomalies may also be predictable with improved dynamical models.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Minimal implicit-solvent coarse-grained simulation of Pluronic block copolymers with ionic liquids

Pluronic block copolymers, composed of poly(ethylene oxide) (PEO) and poly(propylene oxide) (PPO) in a triblock structure (PEO–PPO–PEO), are well known for their amphiphilic character and ability to self‐assemble into micelles in aqueous solution. The addition of ionic liquids (ILs) can further modulate the core–shell structures of these copolymers, influencing their stability, critical micellization temperature, and size. However, fully atomistic simulations often become prohibitively expensive due to the size and complexity of these systems. In this work, coarse‐grained simulations using a minimal implicit‐solvent model were performed to examine how two classes of ILs, namely, 1‐alkyl‐3‐methylimidazolium ([C n C 1 im]) and 1‐alkyl‐3‐methylpyrrolidinium ([C n C 1 pyrr]), change the micellization of Pluronic block copolymers in aqueous solution. The effects of IL concentration and alkyl group length were investigated, and the model greatly improved the efficiency of simulating large‐scale micelle systems. Furthermore, the numerical simulations are qualitatively compared with experimental investigations. Our results show that adding ILs expands the micelle core by embedding IL tails among the PPO blocks, thereby increasing overall micelle size. Less polar ILs generally induce more pronounced micellar growth. However, the effect of IL tail length on conformation and micellar packing is non‐monotonic. Up to moderate chain lengths (around C8–C10), the IL tails can extend sufficiently to increase local separation within the micelle; at longer tail lengths, enhanced hydrophobic clustering and steric hindrance cause the tails to bend or fold, capping further expansion. In addition, although block copolymer chains tend to pack more closely in the presence of longer‐tailed ILs, the random coil size of an individual polymer chain does not necessarily shrink. Meanwhile, these insights provide a deeper understanding of how Pluronic/IL systems interact, informing applications in drug delivery, cosmetics, food, and environmental engineering. Finally, our minimal implicit‐solvent model can be applied to larger systems and longer timescales, substantially reducing computational cost while reproducing key structural trends observed experimentally.

Atomistic simulations↗
DOE OSTI2022

Thin film block copolymer self-assembly for nanophotonics

The nanophotonic engineering of light–matter interactions has profoundly changed research behind the design and fabrication of optical materials and devices. Metasurfaces—arrays of subwavelength nanostructures that interact resonantly with electromagnetic radiation—have emerged as an integral nanophotonic platform for a new generation of ultrathin lenses, displays, polarizers and other devices. Their success hinges on advances in lithography and nanofabrication in recent decades. While existing nanolithography techniques are suitable for basic research and prototyping, issues of cost, throughput, scalability, and substrate compatibility may preclude their use for many metasurface applications. Patterning via spontaneous self-assembly of block copolymer thin films offers an enticing alternative for nanophotonic manufacturing that is rapid, inexpensive, and applicable to large areas and diverse substrates. This review discusses the advantages and disadvantages of block copolymer-based nanopatterning and highlights recent progress in their use for broadband antireflection, surface enhanced Raman spectroscopy, and other nanophotonic applications. Here recent advances in diversification of self-assembled block copolymer nanopatterns and improved processes for enhanced scalability of self-assembled nanopatterning using block copolymers are also discussed, with a spotlight on directions for future research that would enable a wider array of nanophotonic applications.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2021

Quantum magnetism of iron-based ladders: Blocks, spirals, and spin flux

Motivated by increasing experimental evidence of exotic magnetism in low-dimensional iron-based materials, we present a comprehensive theoretical analysis of magnetic states of the multiorbital Hubbard ladder in the orbital-selective Mott phase (OSMP). Here, the model we used is relevant for iron-based compounds of the AFe 2 X 3 family (where A=Cs, Rb, Ba, K are alkali metals and X=S, Se are chalcogenides). To reduce computational effort, and obtain almost exact numerical results in the ladder geometry, we utilize a low-energy description of the Hubbard model in the OSMP—the generalized Kondo-Heisenberg Hamiltonian. Our main result is the doping vs interaction magnetic phase diagram. We reproduce the experimental findings on the AFe 2 X 3 materials, especially the exotic block magnetism of BaFe 2 Se 3 (antiferromagnetically coupled 2×2 ferromagnetic islands of the ↑↑↓↓ form). As in recent studies of the chain geometry, we also unveil block magnetism beyond the 2×2 pattern (with block sizes varying as a function of the electron doping) and also an interaction-induced frustrated block-spiral state (a spiral order of rigidly rotating ferromagnetic islands). Moreover, we predict new phases beyond the one-dimensional system: a robust regime of phase separation close to half filling, incommensurate antiferromagnetism for weak interaction, and a quantum spin-flux phase of staggered plaquette spin currents at intermediate doping. Finally, exploiting the bonding/antibonding band occupations, we provide an intuitive physical picture giving insight into the structure of the phase diagram.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Optimization of a Welding Procedure for Making Critical Aluminum Welds on the LBNF Absorber Core Block

The LBNF Absorber consists of thirteen 6061-T6 aluminum core blocks. The core blocks are water cooled with de-ionized (DI) water which becomes radioactive during beam operations. The cooling water flows through gun-drilled channels in the core blocks. A weld quality optimization was performed to produce National Aeronautical Standard 1514 Class I quality welds on the aluminum core blocks. This was not successful in all cases. An existing Gas Tungsten Arc Welding Procedure Specification was fine tuned to minimize, in most cases, and eliminate detect-able tungsten inclusions in the welds. All the weld coupons, however passed welding inspection as per the piping code: ASME B31.3 Normal Fluid Service. Tungsten electrode diameter, type, and manufacturer were varied. Some of the samples were pre-heated and others were not. It was observed that larger diameter electrodes, 5/32 in., with pre-heated joints resulted in welds with the least number of tungsten inclusions. It is hypothesized that thinner electrodes breakdown easily and get lodged into the weld pool during the welding process. This breakdown is further enhanced by the large temperature differential between the un-preheated sample and the hot electrode.

43 PARTICLE ACCELERATORS↗
DOE OSTI2023

Enhancing Plastic Recycling Through Nano-Scale Structure Analysis in Custom Block Copolymer Filaments (Rev.1)

As plastic production continues to increase, new methods to combat plastic waste are needed. This paper explores upcycling, a way to increase the utility or value of waste plastic. This can be done using block copolymers as compatibilizers. Block copolymers are made of two immiscible polymer blocks that phase separate on the nanoscale, forming small structures. The orientation of these nano-scale structures influences mechanical properties, and we show that orientation can be controlled by directional 3D (three dimensional) printing. Using small-angle X-ray scattering (SAXS), we analyze block copolymer filaments extruded at varying speeds. The SAXS data provide a baseline understanding of nano-scale structure in these unique filaments for future use in 3D printing experiments.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Optimization of a Welding Procedure for Making Critical Aluminum Welds on the LBNF Absorber Core Block

he LBNF Absorber consists of thirteen 6061-T6 aluminum core blocks. The core blocks are water cooled with de-ionized (DI) water which becomes radioactive during beam operations. The cooling water flows through gun-drilled channels in the core blocks. A weld quality optimization was performed to produce National Aeronautical Standard (NAS) 1514 Class I quality welds on the aluminum core blocks. This was not successful in all cases. An existing Gas Tungsten Arc Welding (GTAW) Welding Procedure Specification (WPS) was fine tuned to minimize, in most cases, and eliminate detectable tungsten inclusions in the welds. All the weld coupons however, passed welding inspection as per the piping code: ASME B31.3 Normal Fluid Service. Tungsten electrode diameter, type, and manufacturer were varied. Some of the samples were pre-heated and others were not. It was observed that larger diameter electrodes, 5/32 in., with pre-heated joints resulted in welds with the least number of tungsten inclusions. It is hypothesized that thinner electrodes breakdown easily and get lodged into the weld pool during the welding process. This breakdown is further enhanced by the large temperature differential between the un-preheated sample and the hot electrode.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Block-Structured Operator Inference for Coupled Multiphysics Model Reduction

This work presents a block-structured formulation of Operator Inference as a way to learn structured reduced-order models for multiphysics systems. The approach specifies the governing equation structure for each physics component and the structure of the coupling terms. Once the multiphysics structure is specified, the reduced-order model is learned from snapshot data following the nonintrusive Operator Inference methodology. In addition to preserving physical system structure, which in turn permits preservation of system properties such as stability and second-order structure, the block-structured approach has the advantages of reducing the overall dimensionality of the learning problem and admitting tailored regularization for each physics component. The numerical advantages of the block-structured formulation over a monolithic Operator Inference formulation are demonstrated for aeroelastic analysis, which couples aerodynamic and structural models. For the benchmark test case of the AGARD 445.6 wing, block-structured Operator Inference provides an average 20% online prediction speedup over monolithic Operator Inference across subsonic and supersonic flow conditions in both the stable and fluttering parameter regimes while preserving the accuracy achieved with monolithic Operator Inference.

42 ENGINEERING↗
DOE OSTI2021

Modeling and Analysis of the Transport and Disposal of Beryllium Moderator Blocks and Greater than Class C (GTCC) Waste

Radioactive waste in the United states is categorized based on its source, radioactivity, and security risk. The categorization method employed by the Nuclear Regulatory Committee (NRC) for low-level radioactive waste is not currently applied to any waste generated by the Department of Energy (DOE) or disposed of in DOE facilities. As a result, there is a large volume of DOE-generated waste with characteristics similar to the NRC’s “Greater than Class C” (GTCC) waste category which presently do not have a path for long-term disposal. Much of this waste cannot undergo the standard commercial disposition process due to it being categorized as Transuranic (TRU) waste under DOE guidelines, due to elevated concentrations of key fission products. Possible solutions to this dilemma are explored in the Environmental Impact Statement for the “Disposal of Greater-Than-Class-C Low Level Radioactive Wave” (EIS-0375). This paper analyzes several EIS possible paths for disposal for this “orphaned” waste. One example that highlights this categorization issue is the spent beryllium cladding that has been extracted from the Advanced Test Reactor (ATR) at Idaho National Laboratory (INL) throughout its operational lifetime. These beryllium blocks surround the reactor’s main chambers and components and serve as neutron moderators. This paper will use this particular waste form to analyze the economic and technological viability of transporting and storing this material under the storage and transportation criteria of the Waste isolation Pilot Plant (WIPP), which was deemed the most feasible disposition path according to the EIS. The example of this waste form used in this paper that highlights this categorization issue is the spent beryllium cladding extracted from Idaho National Laboratory’s (INL) Advanced Test Reactor (ATR). These beryllium blocks surround the reactor’s components and serve as neutron moderators, and thus have accumulated high concentration of high-activity transuranic isotopes. This paper analyzed the viability of transporting and storing this material under the storage and transportation criteria of the five primary disposition paths covered in EIS-0375. An array of calculations was carried out to assess the viability of the various disposition paths for the beryllium shipments as well as other waste shipments that fall within the GTCC category. Modeling with MCNP 6.2 was conducted to determine whether the beryllium blocks could be safely stored and transported within a 72-B cask; the standard shipping container for remote-handled, transuranic waste, while also meeting regulatory limits at various disposition paths. A cost analysis of the transportation and long-term disposal paths mentioned in the EIS was also carried out using available data and information from similar waste shipments. Lastly, a geochemical analysis of the various geological repository discussed in the EIS was also carried out using the Geochemists Workbench Release 14. Long-term disposal of the beryllium blocks at the Waste Isolation Pilot Plant (WIPP) proved to be the most cost-effective long-term disposition option of the ones considered in the EIS. A dose rate calculation at both contact and remote-handling distances indicate that the analyzed beryllium shipments should not exceed the exposure limits at any of the considered locations. Greater-than-class-C waste has been left in a regulatory state of limbo for years, resulting in backlogs of inventory across several research sites in the United States. Due to its high activity and presence of transuranic isotopes, it is imperative to ensure that it remains inaccessible and sequestered both in its short-term interim as well as a long-term geologic time scale. The information and assessments done in the paper could potentially serve as a reference for any future shipments of this waste form at the WIPP facility as well as other disposition paths that may be considered in the future.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2022

Inadvertent actuation block valve for a small modular nuclear reactor

An inadvertent actuation block valve includes inlet and outlet orifices being in selective fluid communication via a chamber. A disc is disposed within the chamber and a bellows is configured to contract at a predetermined pressure differential between reactor fluid entering a reference pressure orifice and control fluid entering the inlet orifice. When the bellows contracts, the disc engages the outlet orifice and isolates fluid communication between the inlet and outlet orifices. The inadvertent actuation block valve prevents inadvertent opening of an emergency core cooling valve when a reactor is at operating pressure that is above the predetermined set pressure range. The inadvertent actuation block valve permits the emergency cooling valves to open and to remain open when reactor pressure is below the predetermined set pressure range. The inadvertent actuation block valve does not impede long term emergency cooling that occurs when the reactor is at low pressure.

O'Brien, Hugh S.↗
DOE OSTI2023

Hybrid cam bore sand core with metal chills for cast aluminum block

A system for making a hybrid cam bore sand core with metal chills for an engine block includes an engine block cast of an aluminum material. A camshaft bore extends through the engine block. A cam bore sand core with at least one metal chill is positioned within the camshaft bore. A body portion of the at least one metal chill is positioned in direct contact with a cam bearing surface of at least one cam bearing member during casting of the engine block to increase a cooling rate of the at least one cam bearing member and create a crystalline material depth of the cam bearing member having enhanced mechanical properties.

Petrus, Ronald J.↗
DOE OSTI2021

Nonoverlapping block smoothers for the Stokes equations

Overlapping block smoothers efficiently damp the error contributions from highly oscillatory components within multigrid methods for the Stokes equations but they are computationally expensive. This paper is concentrated on the development and analysis of new block smoothers for the Stokes equations that are discretized on staggered grids. These smoothers are nonoverlapping and therefore desirable due to reduced computational costs. Traditional geometric multigrid methods are based on simple pointwise smoothers. However, using multigrid methods to efficiently solve more difficult problems such as the Stokes equations leads to computationally more expensive smoothers, for example, overlapping block smoothers. Nonoverlapping smoothers are less expensive, but have been considered less efficient in the literature. In this paper, we develop new nonoverlapping smoothers, the so-called triad-wise smoothers, and show their efficiency within multigrid methods to solve the Stokes equations. In addition, we compare overlapping and nonoverlapping smoothers by measuring their computational costs and analyzing their behavior by the use of local Fourier analysis.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

A Segregated Approach for Modeling the Electrochemistry in the 3-D Microstructure of Li-Ion Batteries and Its Acceleration Using Block Preconditioners

Abstract Battery performance is strongly correlated with electrode microstructure. Electrode materials for lithium-ion batteries have complex microstructure geometries that require millions of degrees of freedom to solve the electrochemical system at the microstructure scale. A fast-iterative solver with an appropriate preconditioner is then required to simulate large representative volume in a reasonable time. In this work, a finite element electrochemical model is developed to resolve the concentration and potential within the electrode active materials and the electrolyte domains at the microstructure scale, with an emphasis on numerical stability and scaling performances. The block Gauss-Seidel (BGS) numerical method is implemented because the system of equations within the electrodes is coupled only through the nonlinear Butler–Volmer equation, which governs the electrochemical reaction at the interface between the domains. The best solution strategy found in this work consists of splitting the system into two blocks—one for the concentration and one for the potential field—and then performing block generalized minimal residual preconditioned with algebraic multigrid, using the FEniCS and the Portable, Extensible Toolkit for Scientific Computation libraries. Significant improvements in terms of time to solution (six times faster) and memory usage (halving) are achieved compared with the MUltifrontal Massively Parallel sparse direct Solver. Additionally, BGS experiences decent strong parallel scaling within the electrode domains. Last, the system of equations is modified to specifically address numerical instability induced by electrolyte depletion, which is particularly valuable for simulating fast-charge scenarios relevant for automotive application.

25 ENERGY STORAGE↗