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DOE OSTI2022

Multifunctional Cu 2 TSiS 4 (T = Mn and Fe): Polar Semiconducting Antiferromagnets with Nonlinear Optical Properties

In this work, Cu 2 TSiS 4 (T = Mn and Fe) polycrystalline and single-crystal materials were prepared with high-temperature solid-state and chemical vapor transport methods, respectively. The polar crystal structure (space group Pmn2 1 ) consists of chains of corner-sharing and distorted CuS 4 , Mn/FeS 4 , and SiS 4 tetrahedra, which is confirmed by Rietveld refinement using neutron powder diffraction data, X-ray single-crystal refinement, electron diffraction, energy-dispersive X-ray spectroscopy, and second harmonic generation (SHG) techniques. Magnetic measurements indicate that both compounds order antiferromagnetically at 8 and 14 K, respectively, which is supported by the temperature-dependent (100–2 K) neutron powder diffraction data. Additional magnetic reflections observed at 2 K can be modeled by magnetic propagation vectors k = (1/2,0,1/2) and k = (1/2,1/2,1/2) for Cu 2 MnSiS 4 and Cu 2 FeSiS 4 , respectively. The refined antiferromagnetic structure reveals that the Mn/Fe spins are canted away from the ac plane by about 14°, with the total magnetic moments of Mn and Fe being 4.1(1) and 2.9(1) μ B , respectively. Both compounds exhibit an SHG response with relatively modest second-order nonlinear susceptibilities. Density functional theory calculations are used to describe the electronic band structures.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS2016

Optical Modeling and Polarization Calibration for CMB Measurements with Actpol and Advanced Actpol

The Atacama Cosmology Telescope Polarimeter (ACTPol) is a polarization sensitive upgrade to the Atacama Cosmology Telescope, located at an elevation of 5190 m on Cerro Toco in Chile. ACTPol uses transition edge sensor bolometers coupled to orthomode transducers to measure both the temperature and polarization of the Cosmic Microwave Background (CMB). Calibration of the detector angles is a critical step in producing polarization maps of the CMB. Polarization angle offsets in the detector calibration can cause leakage in polarization from E to B modes and induce a spurious signal in the EB and TB cross correlations, which eliminates our ability to measure potential cosmological sources of EB and TB signals, such as cosmic birefringence. We calibrate the ACTPol detector angles by ray tracing the designed detector angle through the entire optical chain to determine the projection of each detector angle on the sky. The distribution of calibrated detector polarization angles are consistent with a global offset angle from zero when compared to the EB-nulling offset angle, the angle required to null the EB cross-correlation power spectrum. We present the optical modeling process. The detector angles can be cross checked through observations of known polarized sources, whether this be a galactic source or a laboratory reference standard. To cross check the ACTPol detector angles, we use a thin film polarization grid placed in front of the receiver of the telescope, between the receiver and the secondary reflector. Making use of a rapidly rotating half-wave plate (HWP) mount we spin the polarizing grid at a constant speed, polarizing and rotating the incoming atmospheric signal. The resulting sinusoidal signal is used to determine the detector angles. The optical modeling calibration was shown to be consistent with a global offset angle of zero when compared to EB nulling in the first ACTPol results and will continue to be a part of our calibration implementation. The first array of detectors for Advanced ACTPol, the next generation upgrade to ACTPol, will be deployed in 2016.We plan to continue using both techniques and compare them to astrophysical source measurements for the Advanced ACTPol polarization calibration.

Koopman, Brian↗

DOE OSTI2023

Every-other-layer dipolar excitons in a spin-valley locked superlattice

Monolayer semiconducting transition metal dichalcogenides possess broken inversion symmetry and strong spin-orbit coupling, leading to a unique spin-valley locking effect. In 2H stacked pristine multilayers, spin-valley locking yields an electronic superlattice structure, where alternating layers correspond to barriers and quantum wells depending on the spin-valley indices. Here, in this work, we show that the spin-valley locked superlattice hosts a kind of dipolar exciton with the electron and hole constituents separated in an every-other-layer configuration: that is, either in two even or two odd layers. Such excitons become optically bright via hybridization with intralayer excitons. This effect is also manifested by the presence of multiple anti-crossing patterns in the reflectance spectra, as the dipolar exciton is tuned through the intralayer resonance by an electric field. The reflectance spectra further reveal an excited state orbital of the every-other-layer exciton, pointing to a sizable binding energy in the same order of magnitude as the intralayer exciton. As layer thickness increases, the dipolar exciton can form a one-dimensional Bose–Hubbard chain displaying layer number-dependent fine spectroscopy structures.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2025

Universal Electronic‐Structure Relationship Governing Intrinsic Magnetic Properties in Permanent Magnets

An electronic-structure-centered perspective is presented on permanent-magnet (PM) design, highlighting two key levers, that is, saturation magnetization (M s ), governed by 3d-band filling and exchange physics, and magnetocrystalline anisotropy energy (MAE), arising from spin-orbit coupling (SOC) on anisotropic orbital populations. Reviewing current practices, including DFT-based MAE/J ij extraction, atomistic-spin and micromagnetic modeling, and high-throughput machine learning (ML) pipelines, three bottlenecks limiting predictive discovery is identified that is i) electronic-structure accuracy for small MAE (sensitive to functional choice, Hubbard U, and many-body effects), ii) finite-temperature and kinetic realism (phonon/magnon renormalization, ordering kinetics), and iii) descriptor and multiscale decoupling (lack of SOC-weighted and orbital-resolved fingerprints). Deep dives into the electronic-structure of Nd─Fe─B and Fe─N show how these fingerprints govern magnetic performance, motivating DFT- and quantum-mechanics-based descriptors for discovery. Unbiased, structure-driven exploration, coupled with high-throughput simulations, ML, generative AI, and reasoning models, accelerates candidate identification and propagates insights across scales. Addressing supply-chain risks, on future needs of designing “critical-element-free” magnets with tailored microstructure and high energy products is emphasized. By integrating electronic fingerprints, AI reasoning, and multiscale modeling, a practical roadmap is provided for rare-earth-lean or rare-earth free, high-performance, sustainable PMs.

Singh, Prashant [Ames Laboratory, and Iowa State U↗

DOE OSTI2023

Polymer-based microfluidic device for on-chip counter-diffusive crystallization and in situ X-ray crystallography at room temperature

Proteins are long chains of amino acid residues that perform a myriad of functions in living organisms, including enzymatic reactions, signalling, and maintaining structural integrity. Protein function is determined directly by the protein structure. X-ray crystallography is the primary technique for determining the 3D structure of proteins, and facilitates understanding the effects of protein structure on function. The first step towards structure determination is crystallizing the protein of interest. We have developed a centrifugally-actuated microfluidic device that incorporates the fluid handling and metering necessary for protein crystallization. Liquid handling takes advantage of surface forces to control fluid flow and enable metering, without the need for any fluidic or pump connections. Our approach requires only the simple steps of pipetting the crystallization reagents into the device followed by either spinning or shaking to set up counter-diffusive protein crystallization trials. The use of thin, UV-curable polymers with a high level of X-ray transparency allows for in situ X-ray crystallography, eliminating the manual handling of fragile protein crystals and streamlining the process of protein structure analysis. We demonstrate the utility of our device using hen egg white lysozyme as a model system, followed by the crystallization and in situ, room temperature structural analysis of the hub domain of calcium–calmodulin dependent kinase II (CaMKIIβ).

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Evolution of the j - 1 anomalous states of the j - 3 multiplets

We report in the nuclear shell model the j -1 anomaly is associated with unusual ordering of the j and j -1 states of a j -3 split multiplet. In the mass regions placed away from the doubly magic nuclei, the j-1 levels are found to be below the respective j states. The anomalous ordering of the levels is most prominent in the silver isotopic chain, but a similar effect is observed also in other systems with pure three-hole configurations. The correlation between the Δ E = E j-1 - E j energy splitting, observed in some odd-mass nuclei, and the even-even core's 2 + level energy is well pronounced in the (28,50) neutron and proton shells and to a lesser extent in the lower and higher (20,28) and (50, 82)

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2020

Shape Changes in the N = 28 Island of Inversion: Collective Structures Built on Configuration-Coexisting States in 43 S

The neutron-rich nuclei in the N = 28 island of inversion have attracted considerable experimental and theoretical attention, providing great insight into the evolution of shell structure and nuclear shape in exotic nuclei. In this study, for the first time, quadrupole collectivity is assessed simultaneously on top of the 3/2 - ground state and the 7/2 - shape-coexisting isomer of 43 S, putting the unique interpretation of shape and configuration coexistence at N = 27 and 28 in the sulfur isotopic chain to the test. From an analysis of the electromagnetic transition strengths and quadrupole moments predicted within the shell model, it is shown that the onset of shape coexistence and the emergence of a simple collective structure appear suddenly in 43 S with no indication of such patterns in the N = 27 isotone 45 Ar.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

NASA NTRS2001

Spinning Rocket Simulator Turntable Design

Contained herein is the research and data acquired from the Turntable Design portion of the Spinning Rocket Simulator (SRS) project. The SRS Project studies and eliminates the effect of coning on thrust-propelled spacecraft. This design and construction of the turntable adds a structural support for the SRS model and two degrees of freedom. The two degrees of freedom, radial and circumferential, will help develop a simulated thrust force perpendicular to the plane of the spacecraft model while undergoing an unstable coning motion. The Turntable consists of a ten-foot linear track mounted to a sprocket and press-fit to a thrust bearing. A two-inch high column grounded by a Triangular Baseplate supports this bearing and houses the slip rings and pressurized, air-line swivel. The thrust bearing allows the entire system to rotate under the moment applied through the chain-driven sprocket producing a circumferential degree of freedom. The radial degree of freedom is given to the model through the helically threaded linear track. This track allows the Model Support and Counter Balance to simultaneously reposition according to the coning motion of the Model. Two design factors that hinder the linear track are bending and twist due to torsion. A Standard Aluminum "C" channel significantly reduces these two deflections. Safety considerations dictate the design of all the components involved in this project.

Miles, Robert W.↗

DOE OSTI2020

Achieving High Alignment of Conjugated Polymers by Controlled Dip-Coating

Realizing high polymer chain orientation and ordered thin-film microstructures is beneficial for efficient charge transport of conjugated polymers. However, achieving a high alignment degree remains a challenge due to the sensitive nature of polymers to the processing conditions. By simply varying concentrations during a dip-coating method, the component of polymer aggregates that adopt the planar backbones is enlarged and the ensuing assembly process is promoted. Herein, highly oriented polymer thin films of an isoindigo-based conjugated polymer (PII-2T) are prepared to enhance polymer orientation resulting in a drastic booming in carrier mobilities of organic field-effect-transistors (OFETs). The maximum mobility from aligned polymer films increases by up to 8.3 cm 2 V -1 s -1 , which is tenfold beyond the value evaluated from the unaligned direction or traditional spin-coated samples. The enhanced orientation can also reduce the adverse effects of the contact resistance and facilitate charge transport in transistors. This work demonstrates that the highly aligned conjugated polymer films can be approached by the dip-coating method while offers a latent cornerstone toward understanding the critical role of processing-related parameters in determining morphology of solution-coated thin films.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Green-Solvent Processed Blade-Coating Organic Solar Cells with an Efficiency Approaching 19% Enabled by Alkyl-Tailored Acceptors

Power-conversion-efficiencies (PCEs) of organic solar cells (OSCs) in laboratory, normally processed by spin-coating technology with toxic halogenated solvents, have reached over 19%. However, there is usually a marked PCE drop when the blade-coating and/or green-solvents toward large-scale printing are used instead, which hampers the practical development of OSCs. Here, a new series of N-alkyl-tailored small molecule acceptors named YR-SeNF with a same molecular main backbone are developed by combining selenium-fused central-core and naphthalene-fused end-group. Thanks to the N-alkyl engineering, NIR-absorbing YR-SeNF series show different crystallinity, packing patterns, and miscibility with polymeric donor. The studies exhibit that the molecular packing, crystallinity, and vertical distribution of active layer morphologies are well optimized by introducing newly designed guest acceptor associated with tailored N-alkyl chains, providing the improved charge transfer dynamics and stability for the PM6:L8-BO:YR-SeNF-based OSCs. As a result, a record-high PCE approaching 19% is achieved in the blade-coating OSCs fabricated from a green-solvent o-xylene with high-boiling point. Notably, ternary OSCs offer robust operating stability under maximum-power-point tracking and well-keep > 80% of the initial PCEs for even over 400 h. Our alkyl-tailored guest acceptor strategy provides a unique approach to develop green-solvent and blade-coating processed high-efficiency and operating stable OSCs, which paves a way for industrial development.

14 SOLAR ENERGY↗

DOE OSTI2025

Frequency shifts in the electron paramagnetic resonance spectrum of 39 K due to spin-exchange collisions with polarized 3 He and precise 3 He polarimetry

The Zeeman splittings and electron paramagnetic resonance frequencies of alkali-metal atoms are shifted in the presence of a polarized noble gas. For a spherical geometry, the shift is enhanced over what is expected classically by a dimensionless atomic parameter 𝜅 0 that is unique to each alkali-metal-atom–noble-gas pair. Here, we present a precise measurement of 𝜅 0 for the 39 K − 3 He system with a relative accuracy of better than 1%. A critical component of achieving subpercent accuracy involved characterizing the shape of our samples using both MRI and CT medical-imaging techniques. The parameter 𝜅 0 plays an important role in establishing the absolute polarization of 3 He in a variety of contexts, including polarized targets for electron-scattering experiments and MRI of the gas space of the lungs. Our measurement more than doubles the accuracy possible when using 𝜅 0 for polarimetry purposes. Just as important, the work presented here represents a direct measurement of 𝜅 0 for the 39 K − 3 He system; previous values for 𝜅 0 in the 39 K − 3 He system relied on a chain of measurements that were benchmarked by previous measurements of 𝜅 0 in the Rb- 3 He system.

Zeeman effect↗

DOE OSTI2026

Efficient Silicon Carbide (SiC) Fiber Manufacture: Continuous Processing of Novel Precursors via Modified Material Handling

General Atomics Electromagnetic Systems (GA-EMS) together with The Nonwovens Institute (NWI) and Harper International have executed on a development project to improve the production efficiency and reduce the production cost of silicon carbide (SiC) fiber – a critical material that advances US energy security and aerospace leadership. In the first budget period (BP1), the modified tow throughput (MTT) apparatus was developed, enabling fiber spinning in the form of loose coils rather than tightly packed spools (Figure 1) for batch processing of SiC fiber. This coil-based approach was proven to be capable of uniform fiber crosslinking and ceramic conversion, as well as demonstrating key process efficiencies while meeting the program fiber property targets.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

NASA NTRS2005

Liquid Crystalline Thermosets from Ester, Ester-Imide, and Ester-Amide Oligomers

Main chain thermotropic liquid crystal esters, ester-imides, and ester-amides were prepared from AA, BB, and AB type monomeric materials and were end-capped with phenylacetylene, phenylmaleimide, or nadimide reactive end-groups. The resulting reactive end-capped liquid crystal oligomers exhibit a variety of improved and preferred physical properties. The end-capped liquid crystal oligomers are thermotropic and have, preferably, molecular weights in the range of approximately 1000-15,OOO grams per mole. The end-capped liquid crystal oligomers have broad liquid crystalline melting ranges and exhibit high melt stability and very low melt viscosities at accessible temperatures. The end-capped liquid crystal oligomers are stable for up to an hour in the melt phase. These properties make the end-capped liquid crystal oligomers highly processable by a variety of melt process shape forming and blending techniques including film extrusion, fiber spinning, reactive injection molding (RIM), resin transfer molding (RTM), resin film injection (RFI), powder molding, pultrusion, injection molding, blow molding, plasma spraying and thermo-forming. Once processed and shaped, the end- capped liquid crystal oligomers were heated to further polymerize and form liquid crystalline thermosets (LCT). The fully cured products are rubbers above their glass transition temperatures. The resulting thermosets display many properties that are superior to their non-end-capped high molecular weight analogs.

Theodornus J Dingemans↗

NASA NTRS2005

Liquid crystalline thermosets from ester, ester-imide, and ester-amide oligomers

Main chain thermotropic liquid crystal esters, ester-imides, and ester-amides were prepared from AA, BB, and AB type monomeric materials and were end-capped with phenylacetylene, phenylmaleimide, or nadimide reactive end-groups. The resulting reactive end-capped liquid crystal oligomers exhibit a variety of improved and preferred physical properties. The end-capped liquid crystal oligomers are thermotropic and have, preferably, molecular weights in the range of approximately 1000-15,000 grams per mole. The end-capped liquid crystal oligomers have broad liquid crystalline melting ranges and exhibit high melt stability and very low melt viscosities at accessible temperatures. The end-capped liquid crystal oligomers are stable for up to an hour in the melt phase. These properties make the end-capped liquid crystal oligomers highly processable by a variety of melt process shape forming and blending techniques including film extrusion, fiber spinning, reactive injection molding (RIM), resin transfer molding (RTM), resin film injection (RFI), powder molding, pultrusion, injection molding, blow molding, plasma spraying and thermo-forming. Once processed and shaped, the end-capped liquid crystal oligomers were heated to further polymerize and form liquid crystalline thermosets (LCT). The fully cured products are rubbers above their glass transition temperatures. The resulting thermosets display many properties that are superior to their non-end-capped high molecular weight analogs.

Dingemans, Theodorous J.↗

NASA NTRS1998

Photonic and Opto-Electronic Applications of Polydiacetylene Films Photodeposited from Solution and Polydiacetylene Copolymer Networks

Polydiacetylenes (PDAS) are attractive materials for both electronic and photonic applications because of their highly conjugated electronic structures. They have been investigated for applications as both one-dimensional (linear chain) conductors and nonlinear optical (NLO) materials. One of the chief limitations to the use of PDAs has been the inability to readily process them into useful forms such as films and fibers. In our laboratory we have developed a novel process for obtaining amorphous films of a PDA derived from 2-methyl4-nitroaniline using photodeposition with Ultraviolet (UV) light from monomer solutions onto transparent substrates. Photodeposition from solution provides a simple technique for obtaining PDA films in any desired pattern with good optical quality. This technique has been used to produce PDA films that show potential for optical applications such as holographic memory storage and optical limiting, as well as third-order NLO applications such as all-optical refractive index modulation, phase modulation and switching. Additionally, copolymerization of diacetylenes with other monomers such as methacrylates provides a means to obtain materials with good processibility. Such copolymers can be spin cast to form films, or drawn by either melt or solution extrusion into fibers. These films or fibers can then be irradiated with UV to photopolymerize the diacetylene units to form a highly stable cross-linked PDA-copolymer network. If such films are electrically poled while being irradiated, they can achieve the asymmetry necessary for second-order NLO applications such as electro-optic switching. On Earth, formation of PDAs by the above mentioned techniques suffers from defects and inhomogeneities caused by convective flows that can arise during processing. By studying the formation of these materials in the reduced-convection, diffusion-controlled environment of space we hope to better understand the factors that affect their processing, and thereby, their nature and properties. Ultimately it may even be feasible to conduct space processing of PDAs for technological applications.

Paley, Mark S.↗

NASA NTRS2009

Functionalizing CNTs for Making Epoxy/CNT Composites

Functionalization of carbon nanotubes (CNTs) with linear molecular side chains of polyphenylene ether (PPE) has been shown to be effective in solubilizing the CNTs in the solvent components of solutions that are cast to make epoxy/CNT composite films. (In the absence of solubilization, the CNTs tend to clump together instead of becoming dispersed in solution as needed to impart, to the films, the desired CNT properties of electrical conductivity and mechanical strength.) Because the PPE functionalizes the CNTs in a noncovalent manner, the functionalization does not damage the CNTs. The functionalization can also be exploited to improve the interactions between CNTs and epoxy matrices to enhance the properties of the resulting composite films. In addition to the CNTs, solvent, epoxy resin, epoxy hardener, and PPE, a properly formulated solution also includes a small amount of polycarbonate, which serves to fill voids that, if allowed to remain, would degrade the performance of the film. To form the film, the solution is drop-cast or spin-cast, then the solvent is allowed to evaporate.

Chen, Jian↗

DOE OSTI2024

Dynamic Implications of Noncovalent Interactions in Amphiphilic Single-Chain Polymer Nanoparticles

Single-chain polymer nanoparticles (SCNPs) combine the chemical diversity of synthetic polymers with the intricate structure of biopolymers, generating versatile biomimetic materials. The mobility of polymer chain segments at length scales similar to secondary structural elements in proteins is critical to SCNP structure and thus function. However, the influence of noncovalent interactions used to form SCNPs (e.g., hydrogen-bonding and biomimetic secondary-like structure) on these conformational dynamics is challenging to quantitatively assess. To isolate the effects of noncovalent interactions on SCNP structure and conformational dynamics, we synthesized a series of amphiphilic copolymers containing dimethylacrylamide and monomers capable of forming these different interactions: (1) di(phenylalanine) acrylamide that forms intramolecular β-sheet-like cross-links, (2) phenylalanine acrylamide that forms hydrogen-bonds but lacks a defined local structure, and (3) benzyl acrylamide that has the lowest propensity for hydrogen-bonding. Each SCNP formed folded structures comparable to those of intrinsically disordered proteins, as observed by size exclusion chromatography and small angle neutron scattering. The dynamics of these polymers, as characterized by a combination of dynamic light scattering and neutron spin echo spectroscopy, was well described using the Zimm with internal friction (ZIF) model, highlighting the role of each noncovalent interaction to additively restrict the internal relaxations of SCNPs. These results demonstrate the utility of local scale interactions to control SCNP polymer dynamics, guiding the design of functional biomimetic materials with refined binding sites and tunable kinetics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Evaluated Nuclear Structure Data File (ENSDF)

Contains recommended nuclear structure and decay data for all the known nuclides, which are obtained following a critical review of all available experimental data, supplemented with systematic trend studies and theoretical models. ENSDF data include (i) nuclear level properties, such as observation source, energy, half-life, decay modes, spin and parity; (ii) gamma ray energies, intensities, multipolarities, mixing ratios and conversion coefficients; (iii) nuclear radiation energy and intensity as well as radiation-specific data for different radiation types, such as such as gammas, alphas, betas and neutrons. Data for about 220 nuclides are fully evaluated each year; additionally, many datasets are partially updated each year. Nearly all the evaluation work is supported by the US Nuclear Data Program. The National Nuclear Data Center at Brookhaven National Laboratory is responsible for coordinating the evaluation effort as well as its web and journal dissemination.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗