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At least 595 records · Page 33

Phase segregation mechanisms of small molecule-polymer blends unraveled by varying polymer chain architecture

As phase separation between the small-molecule semiconductor and the polymer binder is the key enabler of blend-based organic field-effect transistors (OFETs) fabricated by low-cost solution processing, it is crucial to understand the underlying phase separation mechanisms that determine the phase morphology, which significantly impacts device performance. Beyond the parameter space investigated in previous work, here we investigate the formation of blends by varying the branch architecture of the polymer binder and by shortening the solvent dry time using ultrasonic spray casting. The phase morphologies of the resulting blend films have been thoroughly characterized with a variety of techniques in three dimensions over multiple length scales, including AFM, energy-filtered transmission electron microscope, and neutron reflectivity, and have been correlated with electrical transport performance. From the results, we have inferred that the phase morphology is kinetically determined, limited by the inherent slow movement of polymer macromolecules. The kinetic picture, supported by molecular dynamics modeling, not only consistently explains our observations but also resolves inconsistencies in previous works. The achieved mechanistic understanding will guide further optimization of blend-based organic electronics, such as OFETs and organic photovoltaics.

36 MATERIALS SCIENCE↗

The Systematic Interpretation of Cosmic Ray Data (The Transport Project)

The Transport project's primary goals were to: (1) Provide measurements of critical fragmentation cross sections; (2) Study the cross section systematics; (3) Improve the galactic cosmic ray propagation methodology; and (4) Use the new cross section measurements to improve the interpretation of cosmic ray data. To accomplish these goals a collaboration was formed consisting of researchers in the US at Louisiana State University (LSU), Lawrence Berkeley Laboratory (LBL), Goddard Space Flight Center (GSFC), the University of Minnesota (UM), New Mexico State University (NMSU), in France at the Centre d'Etudes de Saclay and in Italy at the Universita di Catania. The US institutions, lead by LSU, were responsible for measuring new cross sections using the LBL HISS facility, analysis of these measurements and their application to interpreting cosmic ray data. France developed a liquid hydrogen target that was used in the HISS experiment and participated in the data interpretation. Italy developed a Multifunctional Neutron Spectrometer (MUFFINS) for the HISS runs to measure the energy spectra, angular distributions and multiplicities of neutrons emitted during the high energy interactions. The Transport Project was originally proposed to NASA during Summer, 1988 and funding began January, 1989. Transport was renewed twice (1991, 1994) and finally concluded at LSU on September, 30, 1997. During the more than 8 years of effort we had two major experiment runs at LBL, obtained data on the interaction of twenty different beams with a liquid hydrogen target, completed the analysis of fifteen of these datasets obtaining 590 new cross section measurements, published nine journal articles as well as eighteen conference proceedings papers, and presented more than thirty conference talks.

Guzik, T. Gregory↗

The Three-dimensional Collapse of a Rapidly Rotating 16 M ⊙ Star

I report on the three-dimensional (3D) hydrodynamic evolution of a rapidly rotating 16 M ⊙ star to iron core collapse. For the first time, I follow the 3D evolution of the angular momentum (AM) distribution in the iron core and convective shell burning regions for the final 10 minutes up to and including gravitational instability and core collapse. In 3D, convective regions show efficient AM transport that leads to an AM profile that differs in shape and magnitude from MESA within a few shell convective turnover timescales. For different progenitor models, such as those with tightly coupled Si/O convective shells, efficient AM transport in 3D simulations could lead to a significantly different AM distribution in the stellar interior affecting estimates of the natal neutron star or black hole spin. The results suggest that 3D AM transport in convective and rotating shell burning regions are critical components in models of massive stars and could qualitatively alter the explosion outcome and inferred compact remnant properties.

79 ASTRONOMY AND ASTROPHYSICS↗

Electromagnetic Chirps from Neutron Star-Black Hole Mergers

We calculate the electromagnetic signal of a gamma-ray flare coming from the surface of a neutron star shortly before merger with a black hole companion. Using a new version of the Monte Carlo radiation transport code Pandurata that incorporates dynamic spacetimes, we integrate photon geodesics from the neutron star surface until they reach a distant observer or are captured by the black hole. The gamma-ray light curve is modulated by a number of relativistic effects, including Doppler beaming and gravitational lensing. Because the photons originate from the inspiraling neutron star, the light curve closely resembles the corresponding gravitational waveform: a chirp signal characterized by a steadily increasing frequency and amplitude. We propose to search for these electromagnetic chirps using matched filtering algorithms similar to those used in LIGO data analysis.

gamma-ray burst↗

Power density in direct nuclear-pumped He-3 lasers

The interaction of neutron beams with He-3 gas is of interest for nuclear pumped lasers. The effects of spectral dependence of the neutron beam, neutron attenuation in the gas-filled laser tube, and transport of the charged-particle He-3(n, p)He-3 reaction products are treated in detail. An expression for the energy density as a function of position within the tube, tube radius, operating pressure, and neutron fluence is given. The maximum energy density within the optical cavity is achieved when the tube radius is 3.26/P where P (atm) is the operating pressure. The variation of radius by 50% above and below optimum will change the energy density at most by 10%, although performance degrades quickly for radii outside this range. If the optimum tube radius is used for each operating pressure, then the power density on the centerline (kW/cu cm) is given as 9.3 x 10 to the -18th power times the operating pressure times flux in a thermal neutron environment of flux (n/sq cm sec).

Wilson, J. W.↗

Hybrid Ionomer-Free Porous Transport Electrodes With Catalyst Coated Membranes for Enhanced Water Electrolysis

To promote industrial uptake of clean hydrogen production technologies such as polymer electrolyte membrane (PEM) water electrolyzers, advancements in catalyst layer (CL) morphology are required. We demonstrate how improved electrochemical performance can be achieved when using an ionomer free porous transport electrode (PTE) coupled with a traditional catalyst coated membrane (CCM) assembly in PEM water electrolyzers. Notably, we reveal that the superior performance achieved when utilizing a hybrid PTE and CCM assembly is due to enhanced ohmic performance caused by optimal contact with both the porous transport layer (PTL) and PEM interfaces. Using operando neutron radiography, we demonstrate that configurations utilizing a CCM resulted in more rapid water replenishment to reaction sites, indicating enhanced membrane hydration beneficial for performance. This enhanced membrane hydration coupled with improved contact area at the PEM-catalyst layer (CL) and PTL-CL interfaces was revealed through the reduced ohmic overpotentials of the hybrid PTE-CCM design, which achieved the lowest ohmic overpotential of 431 mV at 2000 mA cm−2. While the average in-plane water distributions are generally similar between cell configurations, we reveal that utilizing a PTE configuration promotes a more homogenous water distribution near the CL-membrane interface due to enhanced catalyst utilization.

Seip, Tess [ORNL] (ORCID:0000000232740594)↗

Laponite-Incorporated UiO-66-NH2-Polyethylene Oxide Composite Membranes for Protection against Chemical Warfare Agent Simulants

A strategy is developed to enhance the barrier protection of polyethylene oxide (PEO)-metal–organic framework (MOF) composite films against chemical warfare agent simulants. To achieve enhanced protection, an impermeable high-aspect-ratio filler in the form of Laponite RD (LRD) clay platelets was incorporated into a composite PEO film containing MOF UiO-66-NH 2 . The inclusion of the platelets aids in mitigating permeation of inert hydrocarbons (octane) and toxic chemicals (2-chloroethyl ethyl sulfide, 2-CEES) of dimensions/chemistry similar to prominent vesicant threats while still maintaining high water vapor transport rates (WVTR). By utilizing small-angle neutron scattering, small-angle X-ray scattering, and wide-angle X-ray scattering, the LRD platelet alignment of the films was determined, and the structure of the films was correlated with performance as a barrier material. Performance of the membranes against toxic chemical threats was assessed using permeation testing of octane and 2-CEES, a common simulant for the vesicant mustard gas, and breathability of the membranes was assessed using WVTR measurements. To assess their robustness, chemical exposure (in situ diffuse reflectance infrared Fourier transform spectroscopy) and mechanical (tensile strength) measurements were also performed. It was demonstrated that the barrier performance of the film upon inclusion of the LRD platelets exceeds that of other MOF-polymer composites found in the literature and that this approach establishes a new path for improving permselective materials for chemical protection applications.

36 MATERIALS SCIENCE↗

Diffusion characteristics of water molecules in a lamellar structure formed by triblock copolymers

The distribution and diffusion of water molecules are playing important roles in determining self-assembly and transport properties of polymeric systems. Small-angle neutron scattering (SANS) experiments and molecular dynamics (MD) simulation have been applied to understand the distribution of water molecules and their dynamics in the lamellar membrane formed by Pluronic L62 block copolymers. Penetration of water molecules into the polyethylene oxide (PEO) layers of the membranes has been estimated using scattering length density (SLD) profiles obtained from SANS measurements, which agree well with the molecular distribution observed from MD simulations. The water diffusion coefficient at different regions of the lamellar membrane was further investigated using MD simulation. The diffusion characteristic shows a transition from normal to anomalous diffusion as the position of the water molecule changes from the bulk to PEO and to the polypropylene oxide (PPO) layer. Here we find that water molecules within the PEO or PPO layers follow subdiffusive dynamics, which can be interpreted by the model of fractional Brownian motion.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Full Simulation of CMS for Run-3 and Phase-2

In this contribution we report the status of the CMS Geant4 simulation and the prospects for Run-3 and Phase-2. Firstly, we report about our experience during the start of Run-3 with Geant4 10.7.2, the common software package DD4hep for geometry description, and VecGeom runtime geometry library. In addition, FTFP_BERT_EMM Physics List and CMS configuration for tracking in magnetic field have been utilized. For the first time, for the Grid mass production of Monte-Carlo, this combination of components is used. Further simulation improvements are under development targeting Run-3 such as the switch to the new Geant4 11.1 in production, that provides several features important for the optimization of simulation, for example the new transportation process with built-in multiple scattering, neutron general process, custom tracking manager, G4HepEm sub-library, and others. We will present evaluation of various options, validation results, and the final choice of simulation configuration for 2023 production and beyond. The performance of the CMS full simulation for Run-2 and Run-3 will also be discussed. CMS development plan for the Phase-2 Geant4 based simulation is very ambitious, and it includes a new geometry description, physics, and simulation configurations. The progress on new detector descriptions and full simulation will be presented as well as the R&D in progress to reduce compute capacity needs.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Magnetic order in the van der Waals magnet VCl 3

Here, we investigated the structural and magnetic properties of single-crystalline VCl 3 , a newly synthesized member of the vanadium trihalide family. High-quality single crystals were grown by the chemical vapor transport method, and their behavior was characterized using neutron diffraction and thermodynamic measurements. We show that VCl 3 crystallizes in the BiI 3 -type structure at room temperature and undergoes a structural phase transition at 𝑇 𝑆 = 103.7⁢(5)⁢K that lowers the lattice symmetry, followed by a zigzag antiferromagnetic order with a propagation vector 𝑘 = (0,0.5,1) below 𝑇 𝑁 = 21.8⁢(1)⁢K. Neutron diffraction experiments indicate that the ordered moments are canted by approximately 21° away from the 𝑐 axis toward the 𝑎 axis, yielding a total moment of approximately 1.09⁢(2) ⁢𝜇 B /V 3+ . Field-dependent magnetization along the 𝑐 axis exhibits a half magnetization plateau, indicative of a field-stabilized fractional state. These results establish VCl 3 as a new platform for exploring structural transitions, anisotropic magnetism, and field-induced phases in vanadium-based honeycomb magnets.

Kao, Zeyu [Fudan Univ., Shanghai (China)]↗

Isotope-Specific Analysis of Neutron-Irradiated Lithium Aluminate Ceramics by Nuclear Magnetic Resonance Spectroscopy

The effects of neutron irradiation on lithium aluminate targets and the permeation of tritium into surrounding components are primary concerns in the development of materials for use in tritium production. The high specific activity and volatility of the tritium in activated samples greatly increase the challenges of experimental analysis. This paper reports the determination of the chemical forms and quantities of H-3 and Li-6 in irradiated and non-irradiated LiAlO2 by nuclear magnetic resonance (NMR) spectroscopy, and demonstrates that measurements can be performed in a non-destructive, safe manner to obtain isotope-selective, quantitative information on highly hazardous materials.

Tritium, solid state nuclear magnetic resonance sp↗

Bulk viscosity of two-flavor color superconducting quark matter in neutron star mergers

This work investigates the bulk viscosity of warm, dense, neutrino-transparent, color-superconducting quark matter, where damping of density oscillations in the kHz frequency range arises from weak-interaction-driven direct Urca processes involving quarks. We study the two-flavor red-green paired color-superconducting (2SC) phase, while allowing for the presence of unpaired strange quarks and blue color light quarks of all flavors. Our calculations are based on the SU(3) Nambu–Jona–Lasinio model, extended to include both vector interactions and the ‘t Hooft determinant term. The primary focus is on how variations in the NJL Lagrangian parameters—specifically, the diquark and vector coupling strengths—affect both the static properties of quark matter, such as its equation of state and composition, and its dynamical behavior, including bulk viscosity and associated damping timescales. We find that the bulk viscosity and corresponding damping timescale can change by more than an order of magnitude upon varying the vector coupling by a factor of two at high densities and by a lesser degree at lower densities. This sensitivity primarily arises from the susceptibility of 2SC matter, with a smaller contribution from modifications to the weak interaction rates. In comparison, changes in the diquark coupling have a more limited impact. The damping of density oscillations in 2SC matter is similar quantitatively to nucleonic matter and can be a leading mechanism of dissipation in merging hybrid stars containing color superconducting cores.

Gravitational Waves↗

Double-Layer Kagome Metals Pt 3 Tl 2 and Pt 3 In 2

The connectivity and inherent frustration of the kagome lattice can produce interesting electronic structures and behaviors in compounds containing this structural motif. Here we report the properties of Pt 3 X 2 (X = In and Tl) that adopt a double-layer kagome net structure related to that of the topologically nontrivial high-temperature ferromagnet Fe 3 Sn 2 and the density wave hosting compound V 3 Sb 2 . We examined the structural and physical properties of single crystal Pt 3 Tl 2 and polycrystalline Pt 3 In 2 using X-ray and neutron diffraction, magnetic susceptibility, heat capacity, and electrical transport measurements, along with density functional theory calculations of the electronic structure. Our calculations show that Fermi levels lie in pseudogaps in the densities of states with several bands contributing to transport, and this is consistent with our Hall effect, magnetic susceptibility, and heat capacity measurements. Although electronic dispersions, characteristic of simple kagome nets with nearest-neighbor hopping, are not clearly seen, likely due to the extended nature of the Pt 5d states, we do observe moderately large and non-saturating magnetoresistance values and quantum oscillations in the magnetoresistance and magnetization associated with the kagome nets of Pt.

36 MATERIALS SCIENCE↗

The cosmic ray electron spectrum and its modulation from 1968 through 1972

Over the past five years we have measured the energy spectrum of primary cosmic ray electrons with both a balloon-borne and a satellite absorption spectrometer. All of the balloon flights used identical equipment that was launched each summer from Fort Churchill, Manitoba, Canada. The satellite, OGO-5, has been in an eccentric orbit since March 1968. Together these instruments provide the electron spectrum over a range of energy from 20 MeV to 20 GeV. This wide range and the substantial span of time covered by the measurements permit a detailed study of the solar modulation of electrons. These results are compared with the modulation of the nuclear components as observed by a neutron monitor and interpreted using the cosmic ray transport equation.

Fulks, G.↗

Naturally induced secondary radiation in interplanetary space: Preliminary analyses for gamma radiation and radioisotope production from thermal neutron activation

Thermal neutron activation analyses were carried out for various space systems components to determine gamma radiation dose rates and food radiation contamination levels. The space systems components selected were those for which previous radiation studies existed. These include manned space vehicle radiation shielding, liquid hydrogen propellant tanks for a Mars mission, and a food supply used as space vehicle radiation shielding. The computational method used is based on the fast neutron distribution generated by the BRYNTRN and HZETRN transport codes for Galactic Cosmic Rays (GCR) at solar minimum conditions and intense solar flares in space systems components. The gamma dose rates for soft tissue are calculated for water and aluminum space vehicle slab shields considering volumetric source self-attenuation and exponential buildup factors. In the case of the lunar habitat with regolith shielding, a completely exposed spherical habitat was assumed for mathematical convenience and conservative calculations. Activation analysis of the food supply used as radiation shielding is presented for four selected nutrients: potassium, calcium, sodium, and phosphorus. Radioactive isotopes that could represent a health hazard if ingested are identified and their concentrations are identified. For nutrients soluble in water, it was found that all induced radioactivity was below the accepted maximum permissible concentrations.

Plaza-Rosado, Heriberto↗

Nucleon-Nucleon Total Cross Section

The total proton-proton and neutron-proton cross sections currently used in the transport code HZETRN show significant disagreement with experiment in the GeV and EeV energy ranges. The GeV range is near the region of maximum cosmic ray intensity. It is therefore important to correct these cross sections, so that predictions of space radiation environments will be accurate. Parameterizations of nucleon-nucleon total cross sections are developed which are accurate over the entire energy range of the cosmic ray spectrum.

Norbury, John W.↗

Tracking Molecular Transport Across Oil/Aqueous Interfaces: Insight into “Antagonistic” Binding in Solvent Extraction

Liquid/liquid (L/L) interfaces play a key, yet poorly understood, role in a range of complex chemical phenomena where time-evolving interfacial structures and transient supramolecular assemblies act as gatekeepers to function. Here, for this study, we employ surface-specific vibrational sum frequency generation combined with neutron and X-ray scattering methods to track the transport of dioctyl phosphoric acid (DOP) and di-(2-ethylhexyl) phosphoric acid (DEHPA) ligands used in solvent extraction at buried oil/aqueous interfaces away from equilibrium. Our results show evidence for a dynamic interfacial restructuring at low ligand concentrations in contrast to expectation. These time-varying interfaces arise from the transport of sparingly soluble interfacial ligands into the neighboring aqueous phase. These results support a proposed “antagonistic” role of ligand complexation in the aqueous phase that could serve as a holdback mechanism in kinetic liquid extractions. These findings provide new insights into interfacially controlled chemical transport at L/L interfaces and how these interfaces vary chemically, structurally, and temporally in a concentration-dependent manner and present potential avenues to design selective kinetic separations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Optimization of the Second Target Station cold source moderators using an automated workflow

The Second Target Station (STS) at the US Department of Energy’s Oak Ridge National Laboratory is designed to become the world’s highest peak-brightness spallation source of cold neutrons. Successful completion of the STS, which is currently in the preliminary design phase, will provide transformative new capabilities to examine novel materials for future technologies. At STS, neutrons will be generated by spallation reactions in a solid tungsten target. They will be moderated and thermalized in two cold (20 K) para-hydrogen moderators. Careful optimization of these moderators is essential to the project’s success. To find optimal moderator designs, an advanced optimization workflow integrates high-fidelity neutronics calculations using the Monte Carlo N-Particle (MCNP) transport code MCNP6.2 with state-of-the-art optimization algorithms in the Dakota optimization toolkit. For each design iteration, a parametrized solid CAD geometry is generated in Creo and automatically converted into an unstructured mesh geometry by Attila 4MC for the neutronics calculation with MCNP. Iterations repeat until optimal designs are found. Herein this paper presents the results of a sensitivity and optimization study for the cylindrical and tube moderators. Both moderators can be optimized for maximum peak brightness, maximum time-integrated brightness, or any combination between these extremes. Maximum peak brightness is achieved by using smaller optimal dimensions of the moderators, whereas maximum time-integrated brightness is achieved by using larger dimensions. A Pareto front details the designs that optimally balance both brightness metrics. The Pareto front can be found in only 40–110 iterations with 4–5 design parameters when using the efficient global and Pareto-set optimization algorithms in Dakota. Additionally, important engineering constraints can be taken into account, such as the coupling between the cylindrical moderator radius and aluminum vessel wall thicknesses required to ensure structural integrity of the vessels. This interaction has a significant impact on the resulting optimal designs. Our new, highly efficient, fully automated optimization workflow will be used to optimize additional STS components in the future and can be adopted for design and optimization studies at other experimental neutron and accelerator facilities.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗