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At least 1,045 records · Page 58

Towards a UV model of kinetic mixing and portal matter

The nature of dark matter (DM) and how it might interact with the particles of the Standard Model (SM) is an ever-growing mystery. It is possible that the existence of new “dark sector” forces, yet undiscovered, are the key to solving this fundamental problem, and one might hope that in the future such forces might even be “unified” with the ones we already know in some UV-complete framework. In this paper, following a bottom-up approach, we attempt to take the first steps in the construction of such a framework. The much-discussed possibility of the kinetic mixing (KM) of the “dark photon” with the hypercharge gauge boson of the SM via loops of portal matter (PM) fields, charged in both sectors, offers an attractive starting point for these efforts. Given the anticipated finite strength of the KM in a UV-complete theory, the absence of anomalies, and the lifetime constraints on the PM fields arising from cosmic microwave background and nucleosynthesis constraints, PM must behave as vector-like copies of the known SM fermion fields, such as those which appear naturally in, e.g., E 6 -type models. Within such a setup, the SM and their corresponding partner PM fields would be related by a new S U ( 2 ) I gauge symmetry. With this observation as a springboard, we construct a generalization of these ideas where S U ( 2 ) I is augmented by an additional U ( 1 ) I Y factor so that the light dark photon is the result of a symmetry breaking analogous to the SM, i.e., S U ( 2 ) I × U ( 1 ) I Y → U ( 1 ) D , but with U ( 1 ) D now also broken at the ≲ GeV scale. While SM fields are U ( 1 ) D singlets, as in the conventional dark photon approach, they transform nontrivially under the full S U ( 2 ) I × U ( 1 ) I Y gauge group. This approach leads to numerous interesting signatures, both at low energies and at colliders, and can be viewed as an initial step in the construction of a more UV-complete framework.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Geopolymer Lunar Concrete under Reduced-Pressure Curing and Vacuum Exposure

Geopolymer concrete has emerged as a promising material for constructing habitats, roads, landing pads, and other necessary infrastructure on the lunar surface. Proper in-situ resource utilization (ISRU) is an important aspect of any candidate lunar construction material. Geopolymer concrete is effective at ISRU, as the lunar regolith can be used in the “as found” condition and mixed with an alkaline solution, such as sodium silicate and sodium hydroxide, which could also be mostly produced in-situ. It is envisioned that any concrete material on the lunar surface would be deposited with additive manufacturing techniques and would require a temporary environmental enclosure to mitigate the harsh lunar environment during construction and curing, such as pressure and temperature. Data are needed to set a benchmark for the conditions to be achieved within the deployable environmental enclosure during printing, as well as the resultant material properties after the enclosure is removed. This novel study investigated the influence of reduced atmospheric pressures during the initial curing period on the compressive strength of geopolymer lunar concrete created with two types of lunar regolith simulant. The simulants used in the study represent the regolith for the lunar mare (OPRL2N) and lunar highlands (OPRH2N) regions. Results show a noticeable decline in strength with a reduction in pressure and visible degradation. After the deployable environmental enclosure is removed from the printed segment of infrastructure on the lunar surface, it would then be exposed to the harsh vacuum environment. To understand the importance of curing time required within the deployable enclosure before it is removed, samples were cast and cured for different lengths of time and then exposed to a vacuum chamber capable of achieving 100 mTorr. Control samples were also cast at the same time but left in a standard laboratory environment after curing. The weight change and compressive strength as a function of time in the vacuum chamber were monitored for up to 56 days. The results showed that exposure to the vacuum limits further reaction and strength gain in comparison to control samples left in the laboratory environment. This research is in strong alignment with the 2020 NASA Technology Taxonomy materials area (12.1) and the in-situ resource utilization area (7.1), as it provides necessary data on the geopolymer lunar concrete material to support safe and sustainable options for maintaining a human presence on the Moon.

Moon to Mars Planetary Autonomous Construction Tec↗

Evaluation of Braided Stiffener Concepts for Transport Aircraft Wing Structure Applications

Braided composite materials have potential for application in aircraft structures. Stiffeners, wing spars, floor beams, and fuselage frames are examples where braided composites could find application if cost effective processing and damage requirements are met. Braiding is an automated process for obtaining near-net shape preforms for fabrication of components for structural applications. Previous test results on braided composite materials obtained at NASA Langley indicate that damage tolerance requirements can be met for some applications. In addition, the braiding industry is taking steps to increase the material through-put to be more competitive with other preform fabrication processes. Data are presented on the compressive behavior of three braided stiffener preform fabric constructions as determined from individual stiffener crippling test and three stiffener wide panel tests. Stiffener and panel fabrication are described and compression data presented for specimens tested with and without impact damage. In addition, data are also presented on the compressive behavior of the stitched stiffener preform construction currently being used by McDonnell Douglas Aerospace in the NASA ACT wing development program.

Deaton, Jerry W.↗

CA Risk Assessment Approaches

Current single-Pc approach work well when subtended by appropriate hypothesis-testing framework. Reframing construct in terms of miss distance distribution would confer certain advantages such as reducing to same import as Pc, but still convey some additional information. Methods to incorporate known uncertainties in covariances and HBR should be pursued that can also be framed in terms of miss distance distribution. We present Plausibilistic II and Possibilistic constructs, to determine their adequacy and viable recommendation.

Conjunction↗

Images constructed from computed flowfields

A method for constructing interferograms, schlieren, and shadowgraphs from ideal- and real-gas, two- and three-dimensional computed flowfileds is described. The computational grids can be structured or unstructured, and multiple grids are an option. The constructed images are compared to experimental images for several types of flow, including a ramp, a blunt-body, a nozzle, and a reacting flow. The constructed images simulate the features observed in the experimental images. They are sensitive to errors in the flowfield solutions and can be used to identify solution errors. In addition, techniques for obtaining phase shifts from experimental finite-fringe interferograms and for removing experimentally induced phase-shift errors are discussed. Both the constructed images and calculated phase shifts can be used for validation of computational fluid dynamics (CFD) codes.

Yates, Leslie A.↗

Effect of electrolyte composition on rock salt surface degradation in NMC cathodes during high-voltage potentiostatic holds

Surface degradation of lithium-ion cathodes at high voltages represents a significant barrier to increasing the useable energy of conventional cathodes. Though much work has been focused on mitigating the detrimental effects of such phenomena, the complex and correlated mechanisms involved have made progress difficult. Herein, the effect of electrolyte identity on surface degradation is examined. LiNi0.5Mn0.3Co0.2O2 (NMC532)/Li4Ti5O12 (LTO) full cells were constructed using three different electrolytes: a baseline organic carbonate electrolyte, a baseline organic carbonate electrolyte with an oxidizable additive, and a fluorinated carbonate electrolyte. Each system was subjected to a 60 h potentiostatic hold at 3.05 V (4.6 V vs. Li+/Li) and subsequently deconstructed for characterization via transmission electron microscopy (TEM) and electron energy loss spectroscopy (EELS). Molecular simulations were carried out on each distinct component of the three electrolytes in contact with crystal surfaces of an NMC532 particle. Results indicate an affinity for the additive-containing electrolyte to extract atomic oxygen from the cathode surface, whereas the fluorinated electrolyte components have negligible interactions. Hydrogen abstraction from the baseline electrolyte is facilitated by the NMC532 surface. TEM analysis of cathode surfaces, after the potentiostatic holds, revealed that the NMC532 particles cycled with the additive-containing electrolyte underwent significant surface degradation, including changes to local crystal structure in a region penetrating 20-40 nm from the surface; consistent with oxygen and lithium loss from the cathode material. However, the NMC532 in contact with the fluorinated electrolyte showed a disordered layer of just a few nm in thickness, similar to the depth of crystal disorder observed in pristine NMC532 primary particles. EELS data of the oxygen K-edge also indicated transition metal (TM) reduction, consistent with oxygen loss and changes in crystal structure extending into the cathode surface for each of the electrolytes surveyed. These surface reactions, including oxygen loss, are shown to correlate well with elevated oxidation currents and surface reconstructions of cathode particles.

cathode/electrolyte interface↗

SAXS analysis of a soluble cytosolic NgBR construct including extracellular and transmembrane domains

The Nogo-B receptor (NgBR) is involved in oncogenic Ras signaling through directly binding to farnesylated Ras. It recruits farnesylated Ras to the non-lipid-raft membrane for interaction with downstream effectors. However, the cytosolic domain of NgBR itself is only partially folded. The lack of several conserved secondary structural elements makes this domain unlikely to form a complete farnesyl binding pocket. We find that inclusion of the extracellular and transmembrane domains that contain additional conserved residues to the cytosolic region results in a well folded protein with a similar size and shape to the E.coli cis-isoprenyl transferase (UPPs). Small Angle X-ray Scattering (SAXS) analysis reveals the radius of gyration (R g ) of our NgBR construct to be 18.2 Å with a maximum particle dimension (D max ) of 61.0 Å. Ab initio shape modeling returns a globular molecular envelope with an estimated molecular weight of 23.0 kD closely correlated with the calculated molecular weight. Both Kratky plot and pair distribution function of NgBR scattering reveal a bell shaped peak which is characteristic of a single globularly folded protein. In addition, circular dichroism (CD) analysis reveals that our construct has the secondary structure contents similar to the UPPs. However, this result does not agree with the currently accepted topological orientation of NgBR which might partition this construct into three separate domains. This discrepancy suggests another possible NgBR topology and lends insight into a potential molecular basis of how NgBR facilitates farnesylated Ras recruitment.

59 BASIC BIOLOGICAL SCIENCES↗

Nonperturbative analysis of field theories quantized on the light cone (Final Scientific Report for ER41087)

The primary focus of the work was the development of methods for the nonperturbative solution of quantum chromodynamics (QCD) in a form that yields wave functions for the eigenstates, from which hadronic properties can be computed. The principal approach was to use a light-front Hamiltonian formulation. In light-front coordinates, t+z/c plays the role of time, with t the ordinary time, z a space direction, and c the speed of light. This leads to a relativistic formulation that retains useful characteristics of nonrelativistic treatments. A bound state of many constituents can be represented by wave functions that define probabilities for each possible arrangement of internal momenta. These functions satisfy integral equations that can be approximated numerically to yield a matrix representation. The matrix problem can be solved by iterative methods. The approximate wave functions can then be used to compute properties of the bound state. Methods have been developed for model theories and gauge theories, including quantum electrodynamics and theories that are supersymmetric. The work has required the development of new numerical algorithms and computer codes for singular integral equations and eigenvalue problems. A key aspect of the work is the construction of practical procedures for nonperturbative regularization and renormalization. Two methods of regularization have been studied. One is the addition of heavy Pauli--Villars (PV) particles to the Lagrangian, with their metrics and couplings tuned to provide the necessary cancellations in the regularization. The other method of regularization is the addition of supersymmetric partners, to extend a theory to a supersymmetric form. The supersymmetric theories were solved by the supersymmetric discrete light-cone quantization (SDLCQ) method. The most significant accomplishments of the project were the SDLCQ calculation of direct evidence for a Maldacena duality conjecture, construction of a practical light-front quantization for QED in an arbitrary covariant gauge, and invention of the light-front coupled-cluster method, designed to eliminate the need for Fock-space truncations.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Probing the molecular design of hyper-branched aryl polyesters towards lubricant applications

We report novel polymeric materials that may be used as viscosity index improvers (VII) for lubricant applications. Our efforts included probing the comb-burst hyper-branched aryl polyester architecture for beneficial viscosity and friction behavior when utilized as an additive in a group I oil. The monomer was designed as to undergo polymerization via polycondensation within the architectural construct (AB2), typical of hyperbranched polymers. The monomer design was comprised of aliphatic arms (12 or 16 methylenes) to provide the necessary lipophilicity to achieve solubility in a non-polar medium. Once polymerized, via catalyst and heat, the surface alcohols were functionalized with fatty acids (lauric and palmitic). Controlling the aliphatic nature of the internal arms and peripheral end-groups provided four unique flexible polymer designs. Changing the reaction time and concentration provided opportunities to investigate the influence of molecular weight and branching density on oil-solubility, viscosity, and friction. Oil-solubility was found to decrease with fewer internal carbons, but the number of internal carbons appears to have little influence on the bulk solution viscosity. At concentrations of 2 wt % in a group I base oil, these polymer additives demonstrated an improved viscosity index and reduced friction coefficient, validating the basic approach.

Robinson, Joshua W.↗

Modeled Results of Four Residential Energy Efficiency Measure Packages for Deriving Advanced Building Construction Research Targets

The Advanced Building Construction (ABC) Initiative from the U.S. Department of Energy Building Technologies Office is working to accelerate industrialized construction innovations for decarbonizing buildings. To inform performance and cost targets for research under the ABC Initiative, this analysis used the ResStock™ tool to evaluate the energy savings, utility bill impacts, and carbon emissions impacts of four simulated upgrade packages with specific target performance levels on a large sample of residential dwelling units (approximately 550,000) representative of the U.S. housing stock.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

Bringing the Flight Surgeon Console Into the Artemis Era: Constructing A Quick Reference Guide for the Orion Vehicle

BACKGROUND: Historically, NASA flight surgeons working on control console have had access to a quick reference guide that provides tailored clinical information for a variety of medical conditions, symptoms, and events that crew members may experience on the International Space Station (ISS). With the development of the Orion vehicle and its new medical system intended for the Artemis missions, a new quick reference guide is required to reflect the capabilities of this new medical system. OVERVIEW: The Flight Surgeon Quick Reference Guide(FSQRG)offers a variety of information to flight surgeons. For each condition/symptom/event, the guide describes what actions and procedures crew members will perform either automatically or at the instruction of the flight surgeon. The guide describes what further information should be collected, lists potential diagnoses, and further actions available to be taken by the Flight Surgeon or crew. The guide also describes what medications are available to the crew, common clinical decision-making tools, and other terrestrial practices. Due to the significant differences between the ISS and the Orion vehicle in both structure and mission scope, Orion’s medical system is significantly smaller than the ISS’s. When constructing the new guide for the Orion vehicle we began with the ISS version of the guide as a template. We then replaced ISS crew procedure references with their Orion counterpart if one existed. We also added new Orion crew procedure references where clinically appropriate. Reductions or additions to the medical equipment/medication references were made until they were consistent with resources available on Orion. Finally, we constructed a resource matrix that allows flight surgeons to easily identify the location of medications and equipment required for crew procedures. DISCUSSION: The information provided in the updated FSQRG allows flight surgeons to make quick and clinically accurate decisions that can be accomplished within the scope of the Orion vehicle medical system. This timely and accurate decision making becomes more important as missions go beyond low earth orbit and communication becomes more delayed. Such quick reference guides also have the potential to reflect medical systems on future vehicles, missions, and partner vehicles.

Anderson carter↗

Cogeneration of electricity and liquid fuels using an HTGR as the heat source - 18698

A high temperature gas-cooled reactor (HTGR) used for cogeneration of electricity and liquid transportation fuels was modeled. The model consisted of two HTGRs, each transferring heat through: - a steam generator (SG) to a supercritical Rankine Cycle (SCRC) producing electricity, and - an intermediate heat exchanger (IHX) to a biomass gasifier and Fischer-Tropsch (FT) process producing gasoline, jet fuel, diesel, liquefied petroleum gas (LPG) and/or naphtha. The individual systems and components in the cogeneration model are mature technologies and commercially available, because minimizing the need for additional innovation increases the overall probability of success for a new and unique hybrid system. Technical evaluations of cogeneration on the island of Oahu in the State of Hawaii, using eucalyptus and sugarcane as the biomass feedstock, indicated that high thermal efficiency was achievable and that the concept is technically viable. Economic evaluations of cogeneration, based on construction and finance costs and current electricity and liquid fuel prices, indicated that the cogeneration plant is economically viable. Additional analyses quantified the potential number of jobs created in the state and the reduction in carbon emissions. Further analyses indicated that cogeneration would significantly enhance Hawaii's energy security. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

Images constructed from computed flow fields

A method for constructing interferograms, schlieren, and shadowgraphs from ideal- and real-gas, two- and three-dimensional computed flow fields is described. The computational grids can be structured or unstructured, and multiple grids are an option. The constructed images are compared to experimental images for several types of flow, including a ramp, a blunt-body, a nozzle, and a reacting flow. The constructed images simulate the features observed in the experimental images. They are sensitive to errors in the flow-field solutions and can be used to identify solution errors. In addition, techniques for obtaining phase shifts from experimental finite-fringe interferograms and for removing experimentally induced phase-shift errors are discussed. Both the constructed images and calculated phase shifts can be used for validation of computational fluid dynamics (CFD) codes.

Yates, Leslie A.↗

Hartree potential dependent exchange functional

We introduce a novel non-local ingredient for the construction of exchange density functionals: the reduced Hartree parameter, which is invariant under the uniform scaling of the density and represents the exact exchange enhancement factor for one- and two-electron systems. The reduced Hartree parameter is used together with the conventional meta-generalized gradient approximation (meta-GGA) semilocal ingredients (i.e., the electron density, its gradient, and the kinetic energy density) to construct a new generation exchange functional, termed u-meta-GGA. This u-meta-GGA functional is exact for the exchange of any one- and two-electron systems, is size-consistent and non-empirical, satisfies the uniform density scaling relation, and recovers the modified gradient expansion derived from the semiclassical atom theory. For atoms, ions, jellium spheres, and molecules, it shows a good accuracy, being often better than meta-GGA exchange functionals. Our construction validates the use of the reduced Hartree ingredient in exchange-correlation functional development, opening the way to an additional rung in the Jacob’s ladder classification of non-empirical density functionals.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Bayesian prior construction for uncertainty quantification in first-principles statistical mechanics

First-principles statistical mechanics enables the prediction of thermodynamic and kinetic properties of materials, but is computationally expensive. Many approaches require surrogate models to calculate energies within Monte Carlo or molecular dynamics simulations. Inexpensive surrogates such as cluster expansions enable otherwise intractable calculations by interpolating data from higher accuracy methods, such as Density Functional Theory (DFT). Surrogate models introduce uncertainty into downstream calculations, in addition to any uncertainty inherent to DFT calculations. Bayesian frameworks address this by quantifying uncertainty and incorporating expert knowledge through priors. However, constructing effective priors remains challenging. This work introduces and describes practical strategies for building Bayesian cluster expansions, focusing on basis truncation, hyperparameter selection, and ground state replication. We analyze multiple basis truncation schemes, compare cross-validation to the evidence-approximation for hyperparameter optimization, and provide methods to find and enforce ground-state-preserving models through priors. Additionally, we compare the uncertainties between different approximations to DFT (LDA, PBE, SCAN) against the uncertainty introduced with the use of cluster expansion surrogate models. These approaches are demonstrated on the BCC Li x Mg 1-x and Li x Al 1-x alloys, which are both of interest for solid-state Li batteries. Our results provide guidelines for constructing and utilizing Bayesian cluster expansions, thereby improving the transparency of materials modeling. Furthermore, the approaches and insights developed in this work can be transferred to a wide range of cluster expansion surrogate models, including the atomic cluster expansion and related machine-learned interatomic potential architectures.

Alloy theory↗

Automatic Generation of CFD-Ready Surface Triangulations from CAD Geometry

This paper presents an approach for the generation of closed manifold surface triangulations from CAD geometry. CAD parts and assemblies are used in their native format, without translation, and a part's native geometry engine is accessed through a modeler-independent application programming interface (API). In seeking a robust and fully automated procedure, the algorithm is based on a new physical space manifold triangulation technique which was developed to avoid robustness issues associated with poorly conditioned mappings. In addition, this approach avoids the usual ambiguities associated with floating-point predicate evaluation on constructed coordinate geometry in a mapped space, The technique is incremental, so that each new site improves the triangulation by some well defined quality measure. Sites are inserted using a variety of priority queues to ensure that new insertions will address the worst triangles first, As a result of this strategy, the algorithm will return its 'best' mesh for a given (prespecified) number of sites. Alternatively, the algorithm may be allowed to terminate naturally after achieving a prespecified measure of mesh quality. The resulting triangulations are 'CFD-ready' in that: (1) Edges match the underlying part model to within a specified tolerance. (2) Triangles on disjoint surfaces in close proximity have matching length-scales. (3) The algorithm produces a triangulation such that no angle is less than a given angle bound, alpha, or greater than Pi - 2alpha This result also sets bounds on the maximum vertex degree, triangle aspect-ratio and maximum stretching rate for the triangulation. In addition to tile output triangulations for a variety of CAD parts, tile discussion presents related theoretical results which assert the existence of such all angle bound, and demonstrate that maximum bounds of between 25 deg and 30 deg may be achieved in practice.

Aftosmis, M. J.↗

CHARMM-GUI Drude prepper for molecular dynamics simulation using the classical Drude polarizable force field

Explicit treatment of electronic polarizability in empirical force fields (FFs) represents an extension over a traditional additive or pairwise FF and provides a more realistic model of the variations in electronic structure in condensed phase, macromolecular simulations. To facilitate utilization of the polarizable FF based on the classical Drude oscillator model, Drude Prepper has been developed in CHARMM-GUI. Drude Prepper ingests additive CHARMM protein structures file (PSF) and pre-equilibrated coordinates in CHARMM, PDB, or NAMD format, from which the molecular components of the system are identified. These include all residues and patches connecting those residues along with water, ions, and other solute molecules. This information is then used to construct the Drude FF-based PSF using molecular generation capabilities in CHARMM, followed by minimization and equilibration. In addition, inputs are generated for molecular dynamics (MD) simulations using CHARMM, GROMACS, NAMD, and OpenMM. Validation of the Drude Prepper protocol and inputs is performed through conversion and MD simulations of various heterogeneous systems that include proteins, nucleic acids, lipids, polysaccharides, and atomic ions using the aforementioned simulation packages. Stable simulations are obtained in all studied systems, including 5 μs simulation of ubiquitin, verifying the integrity of the generated Drude PSFs. Additionally, the ability of the Drude FF to model variations in electronic structure is shown through dipole moment analysis in selected systems. Finally, the capabilities and availability of Drude Prepper in CHARMM-GUI is anticipated to greatly facilitate the application of the Drude FF to a range of condensed phase, macromolecular systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Influence of Electrolyte Additives on Interfacial Stability of Manganese-Rich Lithium-Ion Battery Cathodes

Affordable, long-lasting energy storage has become critical to support increased electricity demand in recent years. Cobalt-free, lithium- and manganese-rich lithium nickel manganese oxide (LMR-NM) cathodes stand to reduce cost and supply-chain concerns associated with traditional cobalt-containing cathodes for lithium-ion batteries by leveraging more earth-abundant materials; however, they have shown issues with long-term cycling stability. Here, we investigate lithium difluoro(oxalate)borate (LiDFOB), tris(trimethylsilyl) phosphite (TMSPi), and vinylene carbonate (VC) electrolyte additives for their ability to improve cycling performance of LMR-NM (0.3 Li 2 MnO 3 + 0.7 LiMn 0.5 Ni 0.5 0 2 ) cells. Cryogenic scanning transmission electron microscopy (cryo-STEM) with electron energy loss spectroscopy enables the construction of a structure–function relationship between cathode electrolyte interphase (CEI) characteristics and the electrochemical performance of cells aged with these additives. We find the combination of 2 wt % TMSPi + 1 wt % LiDFOB performs better than any single additive, achieving a 28% improvement in specific capacity over the baseline electrolyte after long-term cycling. We attribute this to LiDFOB mitigating Mn ion dissolution, with cryo-STEM showing Mn stabilized up to the CEI surface, coupled with improved CEI structure and chemistry enabled by TMSPi, evidenced by a moderately thick (∼7–15 nm) CEI that appears to protect against further electrolyte reactions with the particle. These results, achieved through site-specific nanoscale characterization, directly reveal mechanisms through which electrolyte engineering can improve the performance of earth-abundant cathodes, enabling informed development of more affordable and reliable batteries to meet future energy storage needs.

25 ENERGY STORAGE↗