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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 OSTI2025

Advances and Challenges in Low‐Temperature Upcycling of Waste Polyolefins via Tandem Catalysis

Abstract Polyolefin waste is the largest polymer waste stream that could potentially serve as an advantageous hydrocarbon feedstock. Upcycling polyolefins poses significant challenges due to their inherent kinetic and thermodynamic stability. Traditional methods, such as thermal and catalytic cracking, are straightforward but require temperatures exceeding 400 °C for complete conversion because of thermodynamic constraints. We summarize and critically compare recent advances in upgrading spent polyolefins and model reactants via kinetic (and thermodynamic) coupling of the endothermic C─C bond cleavage of polyolefins with exothermic reactions including hydrogenation, hydrogenolysis, metathesis, cyclization, oxidation, and alkylation. These approaches enable complete conversion to desired products at low temperatures (<300 °C). The goal is to identify challenges and possible pathways for catalytic conversions that minimize energy and carbon footprints.

C-C cleavage↗
DOE OSTI2018

Influence of Magnetite Nanoparticles and Quantum Dots on the Expression of Reference Genes in Peripheral Blood Cells

We studied the influence of magnetite nanoparticles (FeO•Fe{sub 2}O{sub 3}) and quantum dots (CdSe/ZnS coated with mercaptopropionic acid) on the expression of 5 common reference genes (BA, B2M, PPIA, UBC, and YWHAZ) in peripheral blood cells from 20 volunteers by reverse transcription PCR method. The stability of the expression of reference genes varied depending of the cells type and chemical structure of nanoparticles. The level of YWHAZ mRNA after exposure by nanoparticles demonstrated highest stability in lymphocytes, neutrophils, and monocytes. Stability of YWHAZ expression was confirmed by Western blotting. Our findings suggest that YWHAZ is the most suitable as the reference gene.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2021

Experimental Protocols for Studying Organic Non-aqueous Redox Flow Batteries

We report that Redox flow batteries (RFBs) are promising devices for grid-scale energy storage due to the decoupling of power and energy, which can be independently scaled by the electrode area and storage tank size, respectively. To date, only aqueous RFBs, such as the vanadium RFB, have been implemented commercially. Nevertheless, the limited energy densities and high-cost materials may preclude their wider market penetration. Organic non-aqueous redox-flow batteries (O-NRFBs), which utilize redox-active organic molecules (ROMs), have been offered as an attractive alternative. Many possible advantages include the use of earth-abundant elements (C, H, N, O, S, F), wherein the ROMs can be prepared from low-cost and sustainable materials. Additionally, a large variety of electroactive moieties are accessible as building blocks, providing a synthetic platform to tune the properties of ROMs through rational design. As a consequence, the development of novel ROMs has attracted researchers with diverse backgrounds, prompting remarkable innovations in the past decade. However, consistency in experimental protocols (e.g., electrochemical methods, cycling stability, experimental conditions) has not coincided with this uptick in research, leading to sometimes ambiguous and incomparable results. This is further convoluted by the complexity innate to battery development, such as cell design, detection, and characterization of reactions and active components. The O-NRFB application imposes stringent requirements on the physical or/and chemical processes involved in electrochemical cycling. Yet such considerations are often overlooked. Further, while quantum mechanical calculations provide a convenient tool for evaluating and selecting ROM candidates, this simulation is not always performed. Thus, in this Energy Focus, we detail a means to standardize experimental protocols for studies of O-NRFBs and suggest practices to facilitate fundamental understanding and development of ROMs.

25 ENERGY STORAGE↗
DOE OSTI2022

Scaling Behavior of Thermally Driven Fractures in Deep Low‐Permeability Formations: A Plane Strain Model With 1‐D Heat Conduction

Abstract Injection of cold fluids through/into deep formations may cause significant cooling, thermal stress, and possible thermal fracturing. In this study, the thermal fracturing of low‐permeability formations under one‐dimensional heat conduction was investigated using a plane strain model. Dimensionless governing equations, with dimensionless fracture length , aperture , spacing , time , and effective confining stress , were derived. Solution of single thermal fracture was derived analytically, while solution of multiple fractures with constant (or dynamic) spacing were obtained using the displacement discontinuity method (and stability analysis). For single fracture, increases nonlinearly with and then transitions to scaling law , indicating that late‐time fracture length increases linearly with the square root of cooling time. For constantly spaced fractures, deviates from the single‐fracture solution at a later for a larger , showing slower propagation under inter‐fracture stress interaction . For dynamically spaced fractures, fracture arrest induced by stress interaction was determined by the stability analysis; the fully transient solution provides evolution of dimensionless fracture length, spacing, aperture, and pattern; a similar scaling law, with , obtained shows the effect of both stress interaction and fracture arrest. The solution and scaling law provide fast predictions for all reservoir and cooling conditions using (single) model parameter . Application to a geothermal site with demonstrates that thermal fractures reach 0.67, 6.25, and 78.00 m in length, 0.49, 2.30, and 13.00 m in spacing, and 0.43, 2.09, and 12.19 mm in aperture at 1, 100, and 10,000 days.

Chen, Bin↗
DOE OSTI2025

Ineffectiveness of formamidine in suppressing ultralow thermal conductivity in cubic hybrid perovskite FAPbI 3

Understanding lattice dynamics and thermal transport mechanisms in cubic hybrid organic–inorganic perovskites remain challenging due to strong anharmonicity and phase transitions. Here, we investigate the thermal transport behavior in benchmark cubic hybrid perovskite FAPbI 3 by coupling first principles-based anharmonic lattice dynamics with a linearized Wigner transport equation. Using the Temperature-Dependent Effective Potential (TDEP) method, we stabilize the negative soft modes, primarily dominated by organic FA + cations. Our calculations predict an ultra-low thermal conductivity of ~$0.63\,{\rm{W}}{{\rm{m}}}^{-1}{{\rm{K}}}^{-1}$ at 300 K, following a temperature dependence of T −0.740 . Contrary to common assumptions, we find that the [PbI 3 ] 1- units, rather than FA + cations, dominate thermal resistance. Furthermore, we demonstrate that anharmonic force constants are highly temperature-sensitive, relying on 0-K force constants significantly underestimates thermal conductivity. Our study not only elucidates the microscopic mechanisms governing thermal transport in FAPbI 3 but also provides a robust framework for modeling heat conduction in hybrid organic-inorganic compounds.

Zheng, Jiongzhi [Dartmouth College, Hanover, NH (U↗
DOE OSTI2019

Mechanisms of alumina growth via atomic layer deposition on nickel oxide and metallic nickel surfaces

We aim at elucidating the mechanism of the trimethyl aluminum (TMA) decomposition on oxidized nickel (NiO) and metallic nickel (Ni) facets in the absence of a source of hydroxyl groups. This TMA decomposition mechanism constitutes the earliest stage of growth of Al 2 O 3 coatings with the atomic layer decomposition (ALD) method, which stabilizes nickel catalysts in energy-intensive processes such as the dry reforming of methane. Our first-principles calculations suggest thermodynamic favorability for the TMA decomposition on metallic nickel compared to oxidized nickel. Moreover, the decomposition of TMA on metallic nickel showed almost no differences in terms of energy barriers between flat and stepped surfaces. Regarding the impact of the CH 3 radicals formed after TMA decomposition, we calculated stronger adsorption on metallic nickel facets than on oxidized nickel, and these adsorption energies are comparable to the adsorption energies calculated in earlier works on Al 2 O 3 ALD growth on palladium surfaces. These results lead us to believe in the growth of porous Al 2 O 3 coatings triggered by CH 3 contamination rather than due to preferential TMA decomposition on stepped and/or defective facets. The CH 3 radicals are likely to be thermally stable at temperatures used during Al 2 O 3 ALD processes, partially passivating the surface towards further TMA decomposition.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Controlling chaos faster

Predictive feedback control is an easy-to-implement method to stabilize unknown unstable periodic orbits in chaotic dynamical systems. Predictive feedback control is severely limited because asymptotic convergence speed decreases with stronger instabilities which in turn are typical for larger target periods, rendering it harder to effectively stabilize periodic orbits of large period. Here, we study stalled chaos control, where the application of control is stalled to make use of the chaotic, uncontrolled dynamics, and introduce an adaptation paradigm to overcome this limitation and speed up convergence. This modified control scheme is not only capable of stabilizing more periodic orbits than the original predictive feedback control but also speeds up convergence for typical chaotic maps, as illustrated in both theory and application. The proposed adaptation scheme provides a way to tune parameters online, yielding a broadly applicable, fast chaos control that converges reliably, even for periodic orbits of large period.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

A numerical study of crack initiation in a bcc iron system based on dynamic bifurcation theory

Crack initiation under dynamic loading conditions is studied under the framework of dynamic bifurcation theory. An atomistic model for BCC iron is considered to explicitly take into account the detailed molecular interactions. To understand the strain-rate dependence of the crack initiation process, we first obtain the bifurcation diagram from a computational procedure using continuation methods. The stability transition associated with a crack initiation, as well as the connection to the bifurcation diagram, is studied by comparing direct numerical results to the dynamic bifurcation theory [R. Haberman, SIAM J. Appl. Math. 37, 69–106 (1979)].

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

The high temperature photoluminescence and optical absorption of undoped ZnO single crystals and thin films

The photoluminescence of undoped ZnO single crystals up to 1350 °C and the optical absorption of stress-relaxed, epitaxial ZnO thin films up to 1100 °C are reported. The photoluminescence intensity and power dependence with illumination flux are related to the crystal growth methods and stabilize after high temperature annealing. The observation of excitonic recombination at very high temperatures requires high illumination flux. It is found that the zero phonon line model reproduces the shift and the band gap narrowing as well as the free excitonic transition up to the cross-over with a defect level at 2.83 eV that occurs at 800 °C. A phenomenological model of the excitonic recombination band shape, taking account exciton-phonon losses and defect levels provides an excellent fit up to 2.2–2.4 eV (1100 °C). At these cross-over temperatures, an energy transfer is observed between the free exciton transition and defect transitions. However, at temperature above 1100 °C, the decrease of the band gap and the increase of thermal radiation, as well as the restrictions of our experimental set-up and particularly the illumination flux of the exciting laser, limit the analysis of the photoluminescence spectra measurements.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Two-dimensional perovskite heterostructures for single crystal semiconductor devices

Two-dimensional (2D) perovskites have gained much attention lately owing to their excellent optoelectronic properties, chemical tunability, and environmental stability. Multiple methods have been devised to synthesize high quality 2D perovskite single crystals, and recent progress in fabricating its heterostructures is notable as well. In particular, with growing interest in 2D van der Waals heterostructures, 2D perovskites have become a strong candidate as a new building block for heterostructures to reveal unique physical properties across different interfaces. Until now, various heterostructure devices of 2D perovskite single crystals with other types of 2D materials such as transition metal dichalcogenides (TMDs) and graphene have been studied, which have shown intriguing results including interlayer excitons and enhanced electronic properties. Here, we introduce various synthetic approaches to realize 2D perovskite single crystals and unique characteristics of their single crystal heterostructures fabricated with precision, possessing sharp interfaces. Moreover, recent studies of semiconductor devices based on 2D perovskite single crystal heterostructures are discussed in-depth. New perspectives to further the horizon in the field of 2D perovskite heterostructures are suggested in this work including the consideration of metal–2D material van der Waals contact, application of dry transfer techniques, electric bias driven ion diffusion studies, and nanocrystal array fabrication. 2D perovskite heterostructure single crystal devices factoring in these novel perspectives will further uncover the true potential of these materials for highly efficient and stable semiconductor devices.

Physics↗
DOE OSTI2017

Operational Experience from LCLS-II Cryomodule Testing

This paper describes the initial operational experience gained from testing Linac Coherent Light Source II (LCLS-II) cryomodules at Fermilab’s Cryomodule Test Facility (CMTF). Strategies for a controlled slow cooldown to 100 K and a fast cooldown past the niobium superconducting transition temperature of 9.2 K will be described. The test stand for the cryomodules at CMTF is sloped to match gradient in the LCLS-II tunnel at Stanford Linear Accelerator (SLAC) laboratory, which adds an additional challenge to stable liquid level control. Control valve regulation, Superconducting Radio-Frequency (SRF) power compensation, and other methods of stabilizing liquid level and pressure in the cryomodule 2.0 K SRF cavity circuit will be discussed. Several different pumping configurations using cold compressors and warm vacuum pumps have been used on the cryomodule 2.0 K return line and the associated results will be described.

Wang, Renzhuo↗
DOE OSTI2022

Convert Widespread Paraelectric Perovskite to Ferroelectrics

While nature provides a plethora of perovskite materials, only a few exhibit large ferroelectricity and possibly multiferroicity. The majority of perovskite materials have the nonpolar CaTiO 3 (CTO) structure, limiting the scope of their applications. Based on the effective Hamiltonian model as well as first-principles calculations, we propose a general thin-film design method to stabilize the functional BiFeO 3 (BFO)- type structure, which is a common metastable structure in widespread CTO-type perovskite oxides. It is found that the improper antiferroelectricity in CTO-type perovskite and ferroelectricity in BFO-type perovskite have distinct dependences on mechanical and electric boundary conditions, both of which involve oxygen octahedral rotation and tilt. Thus the above difference can be used to stabilize the highly polar BFO-type structure in many CTO-type perovskite materials.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Model Reduction for Compressible Cavity Simulations Towards Uncertainty Quantification of Structural Loading

This report summarizes FY16 progress towards enabling uncertainty quantification for compressible cavity simulations using model order reduction (MOR). The targeted application is the quantification of the captive-carry environment for the design and qualification of nuclear weapons systems. To accurately simulate this scenario, Large Eddy Simulations (LES) require very fine meshes and long run times, which lead to week-long runs even on parallel state-of-the-art super- computers. MOR can reduce substantially the CPU-time requirement for these simulations. We describe two approaches for model order reduction for nonlinear systems, which can yield significant speed-ups when combined with hyper-reduction: the Proper Orthogonal Decomposition (POD)/Galerkin approach and the POD/Least-Squares Petrov Galerkin (LSPG) approach. The implementation of these methods within the in-house compressible flow solver SPARC is discussed. Next, a method for stabilizing and enhancing low-dimensional reduced bases that was developed as a part of this project is detailed. This approach is based on a premise termed "minimal subspace rotation", and has the advantage of yielding ROMs that are more stable and accurate for long-time compressible cavity simulations. Numerical results for some laminar cavity problems aimed at gauging the viability of the proposed model reduction methodologies are presented and discussed.

42 ENGINEERING↗