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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 235 records · Page 13
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Iterative HOMER with uncertainties

We present iHOMER, an iterative version of the HOMER method to extract Lund fragmentation functions from experimental data. Through iterations, we address the information gap between latent and observable phase spaces and systematically remove bias. To quantify uncertainties on the inferred weights, we use a combination of Bayesian neural networks and uncertainty-aware regression. We find that the combination of iterations and uncertainty quantification produces well-calibrated weights that accurately reproduce the data distribution. A parametric closure test shows that the iteratively learned fragmentation function is compatible with the true fragmentation function.

Butter, Anja [Heidelberg Univ. (Germany); Sorbonne↗
DOE OSTI2021

A New Complex Borohydride LiAl(BH4)2Cl2

A new mixed alkali metal–aluminum borohydride LiAl(BH4)2Cl2 has been prepared via mechanochemical synthesis from the 2LiBH4–AlCl3 mixture. Structural characterization, performed using a combination of X-ray powder diffraction and solid-state NMR methods, indicates that the LiAl(BH4)2Cl2 phase adopts a unique 3D framework and crystallizes in an orthorhombic structure with the space group C2221, a = 11.6709(6) Å, b = 8.4718(4) Å, c = 7.5114(3) Å. The material shows excellent dehydrogenation characteristics, where hydrogen evolution starts at Tons = 70 °C, releasing approximately 2 wt.% of nearly pure (99.8 vol.%) hydrogen and a very small amount (~0.2 vol.%) of diborane. When compared to halide-free mixed alkali metal–aluminum borohydrides, the presence of Al‒Cl bonding in the LiAl(BH4)2Cl2 structure likely prevents the formation of Al(BH4)3 upon decomposition, thus suppressing the formation of diborane.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Kinematic Variables and Feature Engineering for Particle Phenomenology

Kinematic variables have been playing an important role in collider phenomenology, as they expedite discoveries of new particles by separating signal events from unwanted background events and allow for measurements of particle properties such as masses, couplings, spins, etc. For the past 10 years, an enormous number of kinematic variables have been designed and proposed, primarily for the experiments at the Large Hadron Collider, allowing for a drastic reduction of high-dimensional experimental data to lower-dimensional observables, from which one can readily extract underlying features of phase space and develop better-optimized data-analysis strategies. We review these recent developments in the area of phase space kinematics, summarizing the new kinematic variables with important phenomenological implications and physics applications. We also review recently proposed analysis methods and techniques specifically designed to leverage the new kinematic variables. As machine learning is nowadays percolating through many fields of particle physics including collider phenomenology, we discuss the interconnection and mutual complementarity of kinematic variables and machine learning techniques. We finally discuss how the utilization of kinematic variables originally developed for colliders can be extended to other high-energy physics experiments including neutrino experiments.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Kekulé valence bond order in the honeycomb lattice optical Su-Schrieffer-Heeger model and its relevance to graphene

We perform sign-problem-free determinant quantum Monte Carlo simulations of the optical Su- Schrieffer-Heeger model on a half-filled honeycomb lattice. In particular, we investigate the model’s semi-metal (SM) to Kekulé Valence Bond Solid (KVBS) phase transition at zero and finite temper- atures as a function of phonon energy and interaction strength. Using hybrid Monte Carlo sampling methods we can simulate the model near the adiabatic regime, allowing us to access regions of parameter space relevant to graphene. Our simulations suggest that the SM-KVBS transition is weakly first-order at all temperatures, with graphene situated close to the phase boundary in the SM region of the phase diagram. Furthermore, our results highlight the important role bond-stretching phonon modes play in the formation of KVBS order in strained graphene-derived systems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Colloidal quantum dot based infrared detectors: extending to the mid-infrared and moving from the lab to the field

Quantum dots (QDs) that absorb in the mid-wave infrared (MWIR) regime (3–5 μm) have recently generated significant interest as possible detector materials for MWIR cameras, with promises to reduce materials and device fabrication costs and potentially increase device operating temperatures. However, these materials have been primarily explored in single pixel devices – not multi-pixel cameras – and their current performance lags behind that of commercially available MWIR cameras based on single crystalline materials. To realize the potential of QD MWIR photodetectors with imaging capabilities, improvements are needed in the quality of the MWIR-absorbing QD materials, ligands dictating inter-QD charge transport, ordering of QD films, device architectures, and scalability of these methods to larger areas. With three families of QDs being researched – lead-, silver-, and mercury-based chalcogenides – as well as a multitude of possible capping ligands and film deposition techniques, the experimental phase space for MWIR QDs is vast. Here, we provide a roadmap, considering the pros and cons of various film deposition and ligand exchange techniques, as well as reintroduce lessons learned over years of research on QD film formation. We also extracted and created a database of reported quantum dot photodetectors’ performance and fabrication methods and have developed an interactive data visualization dashboard for this database, which provides researchers in the field a quick snapshot of the existing state of the art. Finally, we outline figures of merit and information that should be presented in papers moving forward which would help to clarify the reported results, as well as offer ideas for future steps. We provide a database visualization of the QD photodetector literature at https://public.tableau.com/app/profile/tom.nakotte/viz/IRQDphotodetectors_16384709473480/Dashboard1#1.

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

A universal implementation of radiative effects in neutrino event generators

Due to the similarities between electron-nucleus (eA) and neutrino-nucleus scattering (νA), eA data can contribute key information to improve cross-section modeling in eA and hence in νA event generators. However, to compare data and generated events, either the data must be radiatively corrected or radiative effects need to be included in the event generators. We implemented a universal radiative corrections program that can be used with all reaction mechanisms and any eA event generator. Our program includes real photon radiation by the incident and scattered electrons, and virtual photon exchange and photon vacuum polarization diagrams. It uses the “extended peaking” approximation for electron radiation and neglects charged hadron radiation. This method, validated with GENIE, can also be extended to simulate νA radiative effects. This work facilitates data-event-generator comparisons used to improve νA event generators for the next-generation of neutrino experiments. Program Title: emMCRadCorr CPC Library link to program files:https://doi.org/10.17632/hmsxg82vnf.1 Developer's repository link:https://github.com/e4nu/emMCRadCorr Licensing provisions: AGPLv3 Programming language:C++ Nature of problem: Radiative effects can significantly modify the event kinematics and the resulting cross-sections. Such effects must be accounted for when comparing event generators to eA data. Existing radiative correction codes are tailored to specific processes and topologies, and are limited to a restricted phase space defined by the spectrometer acceptance. Therefore, a more general approach is required to apply radiative corrections to semi-inclusive and exclusive eA measurements. Solution method: Our program incorporates real photon radiation from both the incident and scattered electrons, as well as virtual photon exchange and photon vacuum polarization effects. It employs the “extended peaking” approximation for electron radiation while neglecting contributions from charged hadron radiation. The code is fully decoupled from event generator codes and can be used for all event generators in the market.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Combined First-Principles and Experimental Investigation into the Reactivity of Codeposited Chromium–Carbon under Pressure

High-pressure synthesis in the diamond anvil cell suffers from the lack of a general approach for the control of precursor stoichiometry and homogeneity. Here, we present results from a new method we have developed that uses magnetron cosputtering to prepare stoichiometrically precise and atomically mixed amorphous films of Cr:C. Laser-heated diamond anvil cell experiments carried out on a flake of this sample at pressures between 13.5 and 24.3 GPa lead to the observation of Cr 3 C (Pnma) over the entire pressure range–in good agreement with our in-house theoretical predictions–but also reveal two other metastable phases that were not expected: a novel monoclinic chromium carbide phase and the NaCl-type CrC (Fm3̅m) phase. The unexpected stability of CrC is investigated by using first-principles methods, revealing a large stabilizing effect tied to substoichiometry at the carbon site. These results offer an important case study into the current limitations of crystal structure prediction methods with regard to phase complexity and bolster the growing need for advanced theoretical approaches that can more completely survey experimentally unexplored phase space.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Grand canonical inverse design of multicomponent colloidal crystals

Inverse design methods are powerful computational approaches for creating colloidal systems which self-assemble into a target morphology by reverse engineering the Hamiltonian of the system. Despite this, these optimization procedures tend to yield Hamiltonians which are too complex to be experimentally realized. An alternative route to complex structures involves the use of several different components, however, conventional inverse design methods do not explicitly account for the possibility of phase separation into compositionally distinct structures. We present an inverse design scheme for multicomponent colloidal systems by combining active learning with a method to directly compute their ground state phase diagrams. This explicitly accounts for phase separation and can locate stable regions of Hamiltonian parameter space which grid-based surveys are prone to miss. Using this we design low-density, binary structures with Lennard-Jones-like pairwise interactions that are simpler than in the single component case and potentially realizable in an experimental setting. This reinforces the concept that ground states of simple, multicomponent systems might be rich with previously unappreciated diversity, enabling the assembly of non-trivial structures with only few simple components instead of a single complex one.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Machine learning for nonintrusive model order reduction of the parametric inviscid transonic flow past an airfoil

Fluid flow in the transonic regime finds relevance in aerospace engineering, particularly in the design of commercial air transportation vehicles. Computational fluid dynamics models of transonic flow for aerospace applications are computationally expensive to solve because of the high degrees of freedom as well as the coupled nature of the conservation laws. While these issues pose a bottleneck for the use of such models in aerospace design, computational costs can be significantly minimized by constructing special, structure-preserving surrogate models called reduced-order models. In this work, we propose a machine learning method to construct reduced-order models via deep neural networks and we demonstrate its ability to preserve accuracy with a significantly lower computational cost. In addition, our machine learning methodology is physics-informed and constrained through the utilization of an interpretable encoding by way of proper orthogonal decomposition. Application to the inviscid transonic flow past the RAE2822 airfoil under varying freestream Mach numbers and angles of attack, as well as airfoil shape parameters with a deforming mesh, shows that the proposed approach adapts to high-dimensional parameter variation well. Notably, the proposed framework precludes the knowledge of numerical operators utilized in the data generation phase, thereby demonstrating its potential utility in the fast exploration of design space for diverse engineering applications. Comparison against a projection-based nonintrusive model order reduction method demonstrates that the proposed approach produces comparable accuracy and yet is orders of magnitude computationally cheap to evaluate, despite being agnostic to the physics of the problem.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Quantifying carrier density in monolayer MoS 2 by optical spectroscopy

The successful design and device integration of nanoscale heterointerfaces hinges upon precise manipulation of both ground- and excited-state charge carrier (electron and hole) densities. However, it is particularly challenging to quantify these charge carrier densities in nanoscale materials, leading to uncertainties in the mechanisms of many carrier density-dependent properties and processes. Here, we demonstrate a method that utilizes steady-state and transient absorption spectroscopies to correlate monolayer MoS 2 electron density with the easily measured metric of excitonic optical absorption quenching in a variety of mixed-dimensionality s-SWCNT/MoS 2 heterostructures. By employing a 2D phase-space filling model, the resulting correlation elucidates the relationship between charge density, local dielectric environment, and concomitant excitonic properties. The phase-space filling model is also able to describe existing trends from the literature on transistor-based measurements on MoS 2 , WS 2 , and MoSe 2 monolayers that were not previously compared to a physical model, providing additional support for our method and results. The findings provide a pathway to the community for estimating both ground- and excited-state carrier densities in a wide range of TMDC-based systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

K-means-driven Gaussian Process data collection for angle-resolved photoemission spectroscopy

Abstract We propose the combination of k-means clustering with Gaussian Process (GP) regression in the analysis and exploration of 4D angle-resolved photoemission spectroscopy (ARPES) data. Using cluster labels as the driving metric on which the GP is trained, this method allows us to reconstruct the experimental phase diagram from as low as 12% of the original dataset size. In addition to the phase diagram, the GP is able to reconstruct spectra in energy-momentum space from this minimal set of data points. These findings suggest that this methodology can be used to improve the efficiency of ARPES data collection strategies for unknown samples. The practical feasibility of implementing this technology at a synchrotron beamline and the overall efficiency implications of this method are discussed with a view on enabling the collection of more samples or rapid identification of regions of interest.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2020

Synthesis, Structural Characterization and Chemical Bonding of Sr 7 Li 6 Sn 12 and its Quaternary Derivatives with Eu and Alkaline Earth Metal (Mg, Ca, Ba) Substitutions. A Tale of Seven Li‐Containing Stannides and Two Complex Crystal Structures

In this paper, we discuss the synthesis and the structural characterization of the new ternary compound Sr 7 Li 6 Sn 12 and its six quaternary derivatives, where alkaline earth metals (Ca, Mg, Ba) and the rare earth metal Eu are substituted, yielding crystalline phases of monoclinic or orthorhombic symmetry. The title compounds were synthesized via high‐temperature solid‐state reactions of the corresponding elements. The crystal structures were determined by single‐crystal X‐ray diffraction methods. The (Sr,Ca) 7 Li 6 Sn 12 and Eu 7 (Mg,Li) 6 Sn 12 phases represent a new structure type (space group P 2/ m , No. 10) while Sr 7 Li 6 Sn 12 and the rest of the title phases crystallize in the orthorhombic base‐centered space group Cmmm (No. 65) which is similar to the Eu 7 Li 8– x Sn 10+ x ( x ≈ 2.0) phase with the Ce 7 Li 8 Ge 10 structure type (Pearson code oC 50). Careful examination of the resulting structures shows intricate disordering between Li and Sn atoms, which is governed by the total number of valence electrons. The discussion of experimental results is also supported by DFT electronic structure calculations.

Osman, Hussien H.↗
DOE OSTI2026

A search for microscopic black holes, string balls, and sphalerons in proton-proton collisions at $\sqrt{s}=13$ TeV

A search for microscopic black holes, string balls, and electroweak sphalerons using proton-proton collisions at $\sqrt{s}=13$ TeV recorded with the CMS detector at the CERN LHC during the 2016–2018 data taking, and corresponding to an integrated luminosity of 138 fb −1 , is presented. Two search strategies based on control samples in data are used. Model-independent limits on the cross section of physics phenomena with multiple energetic jets, leptons, and photons are set using a method that relies on the shape invariance of the scalar sum of the transverse momenta of all objects in the event. Model-dependent limits on black hole and sphaleron production are set using a newly introduced method that has been developed for the identification of collider events with distinct kinematic features by separating them into classes based on phase space proximity. In the context of models with large extra dimensions, semiclassical black holes and string balls with masses below 8.4–11.4 TeV and 9.0–10.7 TeV, respectively, are excluded at 95% confidence level, significantly extending the reach beyond previous searches. Results of a dedicated search for electroweak sphalerons are used to derive an upper limit of 0.0034 at 95% confidence level on the fraction of quark-quark interactions, with a center-of-mass energy above the nominal sphaleron transition energy threshold of 9 TeV, that result in a sphaleron transition.

Beyond Standard Model↗
DOE OSTI2025

Cosmological perturbation theory for large scale structure in phase space

We develop a framework for Large Scale Structure (LSS) perturbation theory, that solves the Vlasov-Poisson system of equations for the distribution function in full phase space. This approach relaxes the usual apriori assumption of negligible velocity dispersion underlying the Standard Perturbation Theory (SPT). We apply the new method to rederive the usual SPT kernels up to third order in the perturbative expansion. We also show that a counterterm, identical to the one introduced by standard Effective Field Theory (EFT) methods, naturally arises within our framework. We finish by making a precise connection to EFT techniques, which reveals the necessity of the EFTofLSS to self-consistently model the long-wavelength fluid, and illustrates the importance of having theoretical control over short distance fluctuations.

Cosmological perturbation theory in GR and beyond↗
DOE OSTI2024

Accelerating Thermochemical Equilibrium Calculations for Nuclear Reactor Applications

Thermochemical properties play a key role in modeling and simulation of several key phenomena in nuclear reactors. There has been an increasing interest in incorporating CALPHAD-based formulations in multiphysics simulations including for Molten Salt Reactors where knowledge of phase evolution of the salt and the chemical potentials of various elements are of utmost importance in source term analyses and redox control. However, the size of such simulations is often limited by the high computational cost of full thermodynamic equilibrium calculations. This work discusses the current efforts aimed at accelerating thermochemical equilibrium calculations for multiphysics simulations performed using the open-source finite element / finite volume code Multiphysics Object Oriented Simulation Environment (MOOSE) [1]. While several methods have been proposed for accelerating phase equilibrium calculations [2], most focus on relatively small systems and often rely on a- priori knowledge of the state-space of the system. Nuclear materials, however, are often multi-component systems owing to the evolution of composition under irradiation and an approach based on a-priori mapping of phase diagram is often not enough. This work is aimed at demonstrating an on-the-fly surrogate modeling framework that uses active learning to reduce the number of full equilibrium calculations that must be performed. By combining with efficient coupling approaches, the surrogate framework helps in reducing the computational cost of thermodynamic equilibrium informed multiphysics simulations of nuclear materials. The performance is benchmarked against full coupling with the thermochemistry library Thermochimica [3]. This work uses a machine learning based approach for constructing surrogate models to predict the stable phases in a multicomponent system. The surrogates were constructed using neural networks and Gaussian process classification. In this work, we compare the relative performance of the two methods. We also demonstrate the use of caching previous calculations by interpolating the values from nearest neighbors. References [1] Lindsay, A.D., et al. "2.0 – MOOSE: Enabling massively parallel multiphysics simulation", SoftwareX, 20 (2022): 101202. [2] Roos, W.A. and Zietsman J.H. "Accelerating complex chemical equilibrium calculations – A Review", Calphad, 77 (2022): 102380. [3] Piro, M.H.A., et al. "The thermochemistry library Thermochimica", Computational Materials Science, 67 (2013): 266-272.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Hole–hole Tamm–Dancoff-approximated density functional theory: A highly efficient electronic structure method incorporating dynamic and static correlation

The study of photochemical reaction dynamics requires accurate as well as computationally efficient electronic structure methods for the ground and excited states. While time-dependent density functional theory (TDDFT) is not able to capture static correlation, complete active space self-consistent field methods neglect much of the dynamic correlation. Hence, inexpensive methods that encompass both static and dynamic electron correlation effects are of high interest. Here, we revisit hole–hole Tamm–Dancoff approximated (hh-TDA) density functional theory for this purpose. The hh-TDA method is the hole–hole counterpart to the more established particle–particle TDA (pp-TDA) method, both of which are derived from the particle–particle random phase approximation (pp-RPA). In hh-TDA, the N-electron electronic states are obtained through double annihilations starting from a doubly anionic (N+2 electron) reference state. In this way, hh-TDA treats ground and excited states on equal footing, thus allowing for conical intersections to be correctly described. Furthermore, the treatment of dynamic correlation is introduced through the use of commonly employed density functional approximations to the exchange-correlation potential. Additionally, we show that hh-TDA is a promising candidate to efficiently treat the photochemistry of organic and biochemical systems that involve several low-lying excited states—particularly those with both low-lying ππ* and nπ* states where inclusion of dynamic correlation is essential to describe the relative energetics. In contrast to the existing literature on pp-TDA and pp-RPA, we employ a functional-dependent choice for the response kernel in pp- and hh-TDA, which closely resembles the response kernels occurring in linear response and collinear spin-flip TDDFT.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

A $C^1$-Conforming Arbitrary-Order Two-Dimensional Virtual Element Method for the Fourth-Order Phase-Field Equation

We present a two-dimensional conforming virtual element method for the fourth-order phase-field equation. Our proposed numerical approach to the solution of this high-order phase-field (HOPF) equation relies on the design of an arbitrary-order accurate, virtual element space with $C^1$ global regularity. Such regularity is guaranteed by taking the values of the virtual element functions and their full gradient at the mesh vertices as degrees of freedom. Attaining high-order accuracy requires also edge polynomial moments of the trace of the virtual element functions and their normal derivatives. In this work, we detail the scheme construction, and prove its convergence by deriving error estimates in different norms. A set of representative test cases allows us to assess the behavior of the method.

97 MATHEMATICS AND COMPUTING↗