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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 OSTI2022

Sooting tendencies of terpenes and hydrogenated terpenes as sustainable transportation biofuels

Terpenes are a diverse group of molecules that are synthesized by plants and microorganisms through combining units of isoprene (2-methyl-1,3-butadiene). They typically contain rings and methyl branches, which gives them high energy densities and low freezing points and makes them appealing candidates for sustainable transportation biofuels. Between the original biosynthesis and upgrading options such as hydrogenation, they have a large degree of freedom of structures, e.g., different carbon skeletons, positions of double bonds, and functional groups. Therefore, structure-property data is needed to downselect potential fuel candidates. Here, we measured the sooting tendencies of 17 C10 monoterpenes and 7 of their hydrogenated analogues. The hydrogenated compounds were custom synthesized, so the quantities were too small for conventional smoke point measurements. Thus, the sooting tendencies were quantified with yield sooting index (YSI), which is based on the soot yield in a fuel-doped non-premixed methane flame. Derived smoke points (DSPs) were estimated from a correlation between YSI and smoke point for other hydrocarbons. The YSI of terpenes and their derivatives varies widely from 85.6 to 248.5. The YSI follows the trend: terpenes > dihydroterpenes > tetrahydroterpenes. The DSPs of all the tetrahydroterpenes and some dihydroterpenes are higher than that of a Jet-A fuel sample, suggesting that they offer soot reduction benefits. Further, the YSIs depend strongly on molecular structure; for example, α-pinene and β-pinene have identical carbon skeletons and differ only in the position of one carbon-carbon double bond, but the YSI of α-pinene is 34% higher than that of β-pinene. Detailed decomposition analysis via density functional theory (DFT) suggests that compared with β-pinene, α-pinene requires fewer steps to form the first aromatic ring and the process is more thermodynamically favorable. The YSI difference between the pinenes is mainly affected by the identity of the products from the dominant decomposition pathways.

09 BIOMASS FUELS↗
DOE OSTI2024

Fuel property evaluation of unique fatty acid methyl esters containing β-hydroxy esters from engineered microorganisms

Unique fatty acid methyl esters (FAME) containing ..beta..-hydroxy esters were produced using an engineered microorganism by glucose fermentation. This study investigated the properties of the unique FAME mixture both neat and in blends with conventional diesel, as well as properties of ..beta..-hydroxy esters. The unique FAME blend contained relatively shorter-chain FAME (average fatty acid chain carbon number 14.6) with 58 % monounsaturated fatty acids and 9 % saturated and monounsaturated ..beta..-hydroxy acid chains. The unique FAME had significantly lower distillation T90 (321 °C versus 352 °C) and higher cetane number (56.7 versus 52) compared to soy biodiesel. Cloud points were within method repeatability. Unexpectedly (because of the lack of methylene-interrupted double bonds), the unique FAME had low oxidation stability (1.5 h) as determined by Rancimat induction period. Stability could be improved through addition of commonly used antioxidants. We speculate that monounsaturated ..beta..-hydroxy FAME may be the source of this instability. Blends with conventional diesel up to 50 vol% showed similar kinematic viscosity (within method repeatability) as blends of conventional FAME. The unique FAME had no effect on distillation T90 even at the 80% blend level. A 30 vol% blend into conventional diesel had a Rancimat induction period of only 2 h, very nearly the same as the neat unique FAME sample. The addition of antioxidants produced blends of acceptable stability. Based on an assessment of the properties of individual ..beta..-hydroxy FAME molecules, they have higher boiling point, higher cloud point, lower cetane number, and potentially lower storage stability than analogous FAME not having the ..beta..-hydroxy group. Removing them from the fuel product in the production process may result in a biodiesel product with superior properties to what is on the market today.

09 BIOMASS FUELS↗
DOE OSTI2020

Anharmonic Eigenvectors and Acoustic Phonon Disappearance in Quantum Paraelectric SrTiO 3

Pronounced anomalies in the SrTiO 3 dynamical structure factor, S(Q,E), including the disappearance of acoustic phonon branches at low temperatures, were uncovered with inelastic neutron scattering (INS) and simulations. The striking effect reflects anharmonic couplings between acoustic and optic phonons and the incipient ferroelectric instability near the quantum critical point. It is rationalized using a first-principles renormalized anharmonic phonon approach, pointing to nonlinear Ti-O hybridization causing unusual changes in real-space phonon eigenvectors, frequencies, group velocities, and scattering phase space. Lastly, our method is general and establishes how T dependences beyond the harmonic regime, assessed by INS mapping of large reciprocal-space volumes, provide real-space insights into anharmonic atomic dynamics near phase transitions.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Emergent pair density wave order across a Lifshitz transition

We numerically investigate the telltale signs of pair-density-wave order (PDW) in the Kondo-Heisenberg chain by focusing on the momentum resolved spectrum in different parameter regimes. Density matrix renormalization group calculations reveal that this phase is characterized by a dispersion with two minima and four Fermi points, indicating the emergence of an effective next-nearest-neighbor hopping that arises as a second-order effect to avoid magnetic frustration. The pairs appear in the spectrum as in-gap bound states with weight concentrated in the hole pockets. The low-energy physics can be understood by means of a generalized t−J model with next-nearest-neighbor hopping. Our results offer a guide for searching for experimental signatures, and for other models that can realize PDW physics.

Yang, Luhang [University of Tennessee Knoxville]↗
DOE OSTI2022

Enhancing HEP research in predominantly undergraduate institutions and community colleges

The long-term success of HEP lies in expanding inclusiveness beyond national labs and academic research institutions to a vast community of predominantly undergraduate institutions (PUI) and community colleges (CC). Institutions such as PUIs and CCs offer an early starting point in the pipeline that can mitigate issues of lack of diversity and underrepresented participation of different groups in HEP. However, there are many underlying systemic, structural, and cultural challenges that need to be addressed collectively. Experimental collaborations are largely populated by national labs and research-focused academic institutions (non-PUIs). The faculty at PUIs and CCs have a high teaching load that is detrimental to their research participation. In addition, there is a lack of guidance, access, and tough competition for securing research funding. The students also suffer from a lack of research infrastructure and technical equipment that can only be found at national labs and larger universities. There are existing successful efforts to enhance the HEP research experience of students and faculty members. This paper discusses ways to leverage these to provide more research opportunities and establish a sustainable national program targeting specifically the issues faced by communities at PUIs and CCs. The need for research mentoring and skill building for faculty members is also laid out. The changes discussed in this paper would make a direct impact on the current spectrum of challenges.

Bellis, Matt↗
DOE OSTI2020

Uncovering Non-Fermi-Liquid Behavior in Hund Metals: Conformal Field Theory Analysis of an SU(2)×SU(3) Spin-Orbital Kondo Model

Hund metals have attracted attention in recent years due to their unconventional superconductivity, which supposedly originates from non-Fermi-liquid (NFL) properties of the normal state. When studying Hund metals using dynamical mean-field theory, one arrives at a self-consistent “Hund impurity problem” involving a multiorbital quantum impurity with nonzero Hund coupling interacting with a metallic bath. If its spin and orbital degrees of freedom are screened at different energy scales, T sp < T orb , the intermediate energy window is governed by a novel NFL fixed point, whose nature had not yet been clarified. We resolve this problem by providing an analytical solution of a paradigmatic example of a Hund impurity problem, involving two spin and three orbital degrees of freedom. To this end, we combine a state-of-the-art implementation of the numerical renormalization group, capable of exploiting non-Abelian symmetries, with a generalization of Affleck and Ludwig’s conformal field theory (CFT) approach for multichannel Kondo models. We characterize the NFL fixed point of Hund metals in detail for a Kondo model with an impurity forming an SU ( 2 ) × SU ( 3 ) spin-orbital multiplet, tuned such that the NFL energy window is very wide. The impurity’s spin and orbital susceptibilities then exhibit striking power-law behavior, which we explain using CFT arguments. We find excellent agreement between CFT predictions and numerical renormalization group results. Our main physical conclusion is that the regime of spin-orbital separation, where orbital degrees of freedom have been screened but spin degrees of freedom have not, features anomalously strong local spin fluctuations: the impurity susceptibility increases as χ sp imp ~ ω – γ , with γ > 1 .

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Integrated Operations for Nuclear Business Operation Model Analysis and Industry Validation

The purpose of this report is to refine and analyze five work reduction opportunities first presented in INL/EXT-21-64134, Process for Significant Nuclear Work Function Innovation Based on Integrated Operations Concepts. This report seeks to further refine and analyze five work reduction opportunities first presented in the original report. Researchers selected five work reduction opportunities from the full Integrated Operations for Nuclear (ION) suite. A selected group of utilities then verified details and inputs from the original report. Categories for verification included capital cost, technology requirements, and savings. Researchers then modeled the data points and data ranges using probabilistic analysis which predicts the likelihood of positive or negative net present value. Research results show four out of the five work reduction opportunities have a greater than fifty percent chance of a positive net present value outcome when analyzed independently. When the five work reduction opportunities are grouped and analyzed together the model indicates a sixty percent chance that the outcome of all five taken together will be positive. The nuclear industry should interpret these results as encouraging. In line with the ION model, positive financial analysis supports the investment of capital dollars into existing nuclear power plants along the ION model. Implementation of the five work reduction opportunities in this report is likely to result in substantive long-term savings for the owners and operators of domestic nuclear power plants.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2024

Topological Kondo effect with spinful Majorana fermions

Motivated by the importance of studying topological superconductors beyond the mean-field approximation, we here investigate mesoscopic islands of time-reversal-invariant topological superconductors. We characterize the spectrum in the presence of strong order-parameter fluctuations in the presence of an arbitrary number of Kramers pairs of Majorana edge states and study the effect of coupling the Coulomb blockaded island to external leads. In the case of an odd fermionic parity on the island, we derive an unconventional Kondo Hamiltonian in which metallic leads couple to both topological Majorana degrees of freedom (which keep track of the parity in different leads) and the overall spin 1 2 in the island. For the simplest case of a single wire (two pairs of Majorana edge states), we demonstrate that anisotropies are irrelevant in the weak coupling renormalization group flow. This permits us to solve the Kondo problem in the vicinity of a Toulouse-type point using Abelian bosonization. We demonstrate a residual ground-state entropy of ln ( 2 ) , which is protected by spin-rotation symmetry, but reduced to ln ( 2 ) (as in the spinless topological Kondo effect) by symmetry-breaking perturbations. In the symmetric case, we further demonstrate the simultaneous presence of both Fermi-liquid and non-Fermi-liquid-like thermodynamics (depending on the observable) and derive charge and spin transport signatures of the Coulomb blockaded island. Published by the American Physical Society 2024

Materials Science↗
DOE OSTI2022

$c$-functions in flows across dimensions

We explore the notion of c-functions in renormalization group flows between theories in different spacetime dimensions. We discuss functions connecting central charges of the UV and IR fixed point theories on the one hand, and functions which are monotonic along the flow on the other. First, using the geometric properties of the holographic dual RG flows across dimensions and the constraints from the null energy condition, we construct a monotonic holographic c-function and thereby establish a holographic c-theorem across dimensions. Second, we use entanglement entropies for two different types of entangling regions in a field theory along the RG flow across dimensions to construct candidate c-functions which satisfy one of the two criteria but not both. In due process we also discuss an interesting connection between corner contributions to the entanglement entropy and the topology of the compact internal space. As concrete examples for both approaches, we holographically study twisted compactifications of 4d N =4 SYM and compactifications of 6d N = (2, 0) theories.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Photodriven Elimination of Chlorine From Germanium and Platinum in a Dinuclear Pt II →Ge IV Complex

Abstract Searching for a connection between the two‐electron redox behavior of Group‐14 elements and their possible use as platforms for the photoreductive elimination of chlorine, we have studied the photochemistry of [( o ‐(Ph 2 P)C 6 H 4 ) 2 Ge IV Cl 2 ]Pt II Cl 2 and [( o ‐(Ph 2 P)C 6 H 4 ) 2 ClGe III ]Pt III Cl 3 , two newly isolated isomeric complexes. These studies show that, in the presence of a chlorine trap, both isomers convert cleanly into the platinum germyl complex [( o ‐(Ph 2 P)C 6 H 4 ) 2 ClGe III ]Pt I Cl with quantum yields of 1.7 % and 3.2 % for the Ge IV –Pt II and Ge III –Pt III isomers, respectively. Conversion of the Ge IV –Pt II isomer into the platinum germyl complex is a rare example of a light‐induced transition‐metal/main‐group‐element bond‐forming process. Finally, transient‐absorption‐spectroscopy studies carried out on the Ge III –Pt III isomer point to a ligand arene–Cl . charge‐transfer complex as an intermediate.

Karimi, Mohammadjavad↗
DOE OSTI2022

Proton Tunable Analog Transistor for Low Power Computing

This project was broadly motivated by the need for new hardware that can process information such as images and sounds right at the point of where the information is sensed (e.g. edge computing). The project was further motivated by recent discoveries by group demonstrating that while certain organic polymer blends can be used to fabricate elements of such hardware, the need to mix ionic and electronic conducting phases imposed limits on performance, dimensional scalability and the degree of fundamental understanding of how such devices operated. As an alternative to blended polymers containing distinct ionic and electronic conducting phases, in this LDRD project we have discovered that a family of mixed valence coordination compounds called Prussian blue analogue (PBAs), with an open framework structure and ability to conduct both ionic and electronic charge, can be used for inkjet-printed flexible artificial synapses that reversibly switch conductance by more than four orders of magnitude based on electrochemically tunable oxidation state. Retention of programmed states is improved by nearly two orders of magnitude compared to the extensively studied organic polymers, thus enabling in-memory compute and avoiding energy costly off-chip access during training. We demonstrate dopamine detection using PBA synapses and biocompatibility with living neurons, evoking prospective application for brain - computer interfacing. By application of electron transfer theory to in-situ spectroscopic probing of intervalence charge transfer, we elucidate a switching mechanism whereby the degree of mixed valency between N-coordinated Ru sites controls the carrier concentration and mobility, as supported by density functional theory (DFT) .

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Advanced Characterization capability at INL/MFC

I am invited to give a 5-minute one slide presentation on the characterization capability of the Advanced Characterization group (U500) at the Mountain State Society of Electron Microscopy meeting on June 30th. I will only have bullet points information of the microscopy instruments we have at INL/MFC and the contact information of corresponding instrument scientists.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Grain boundary enhanced UN and U 3 Si 2 pellets with improved oxidation resistance

A method of forming a water resistant boundary on a fissile material for use in a water cooled nuclear reactor is described. The method comprises mixing a powdered fissile material selected from the group consisting of UN and U3Si2 with an additive selected from oxidation resistant materials having a melting or softening point lower than the sintering temperature of the fissile material, pressing the mixed fissile and additive materials into a pellet, sintering the pellet to a temperature greater than the melting point of the additive. Alternatively, if the melting point of the oxidation resistant particles is greater than the sintering temperature of UN or U3Si2, then the oxidation resistant particles can have a particle size distribution less than that of the UN or U3Si2.

Lahoda, Edward J.↗
DOE OSTI2020

Tuning Zr 12 O 22 Node Defects as Catalytic Sites in the Metal–Organic Framework hcp UiO-66

Defects in metal–organic frameworks (MOFs) play important roles in MOF reactivity and catalysis. Now, we report evidence of the reactivity and the quantitative characterization of the missing linker defects on the Zr 12 O 22 nodes in the MOF hcp UiO-66 (these are paired Zr 6 O 8 nodes bridged by OH groups) and those on the Zr 6 O 8 nodes of the MOF UiO-66. The defect sites catalyze the ring-opening reactions of epoxides with alcohols, and new sites formed by removal of bridging OH groups on the Zr 12 O 22 nodes also participate in the catalysis. The hcp UiO-66 was synthesized from UiO-66 and from molecular precursors, and, under various synthesis conditions, the nodes incorporated acetate ligands, where linkers were missing, and the number of these ligands was controlled by the synthesis conditions. These ligands are inhibitors of the catalytic reactions, and their removal by reaction with, for example, methanol (to form, for example, methyl acetate) preceded catalysis on the defect sites. The former MOF incorporated more defect sites than the latter, correspondingly being a more active catalyst. The defect sites on the Zr 12 O 22 nodes are 2–6 times more active per site than those on the isolated Zr 6 O 8 nodes, with the node-bridging OH groups increasing the catalytic activity of the neighboring node defect sites because new sites are formed by their removal. In conclusion, the results help point the way to the design and control of catalytic sites on metal oxide-like MOF nodes by tuning of the number and reactivity of the defect sites.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Quantizing a solitonic string

Quite often the zero mode dynamics on solitonic vortices are described by a non-conformal effective world-sheet sigma model (WSSM). We address the problem of solitonic string quantization in this case. As well-known, only critical strings with conformal WSSMs are self-consistent in ultra-violet (UV) domain. Thus, we look for the appropriate UV completion of the low-energy non-conformal WSSM. We argue that for the solitonic strings supported in well-defined bulk theories the UV complete WSSM has a UV fixed point which can be used for string quantization. As an example, we consider BPS non- Abelian vortices supported by four-dimensional (4D) N = 2 SQCD with the gauge group U(N) and Nf quark multiplets where N f ≥ N. In addition to translational moduli the non-Abelian vortex under consideration carries orientational and size moduli. Their low- energy dynamics are described by a two-dimensional N = (2, 2) supersymmetric weighted model, namely, WCP (N, N f – N ). Given our UV completion of this WSSM we find its UV fixed point. The latter defines a superconformal WSSM. We observe two cases in which this conformal WSSM, combined with the free theory for four translational moduli, has ten-dimensional target space required for superstrings to be critical.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Markovnikov alcohols via epoxide hydroboration by molecular alkali metal catalysts

Synthesis of branched “Markovnikov” alcohols is crucial to various chemical industries. The catalytic reduction of substituted epoxides under mild conditions is a highly attractive method for preparing such alcohols. Classical methods based on heterogeneous or homogeneous transition metal-catalyzed hydrogenation, hydroboration, or hydrosilylation usually suffer from poor selectivity, reverse regioselectivity, limited functional group compatibility, high cost, and/or low availability of the catalysts. Here we report the discovery of highly regioselective hydroboration of nonsymmetrical epoxides catalyzed by ligated archetypal reductants in organic chemistry – alkali metal triethylborohydrides. The chemoselectivity and turnover efficiencies of the present catalytic approach are excellent. Thus, terminal and internal epoxides with ene, yne, aryl, and halo groups were selectively and quantitatively reduced under a substrate-to-catalyst ratio (S/C) of up to 1000. Mechanistic investigations point to a mechanism reminiscent of frustrated Lewis pair action on substrates in which a nucleophile and Lewis acid act cooperatively on the substrate.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Phase diagrams and microstructures of aqueous short alkyl chain polyethylene glycol ether carboxylate and carboxylic acid triblock surfactant solutions

The surfactant C 8 Eo 8 CH 2 COOH (Akypo LF2) and its salts have a small hydrophobic and a significantly longer hydrophilic part. As a consequence, there must be a significant steric constraint, once these surfactant molecules form micelles. In addition, the partially charged headgroups should bring some additional fine-tuning via electrostatic interactions to this "essentially non-ionic" surfactant. Experiments: Phase diagrams of binary mixtures of water and C 8 Eo 8 CH 2 COOH are established over large concentration and temperature ranges, also at different pHs and in the presence of sodium and calcium ions. Surface tensions and osmotic pressures are measured to understand the systems. To evaluate the microstructures, also Dynamic Light Scattering and Small-Angle X-ray Scattering are performed.

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

Pseudo-equilibrium theory for extrinsic doping control of the topological semimetal Cd 3 As 2

The standard approach for predicting defect equilibria from first principles assumes that the solid-state system is initially in a thermodynamic equilibrium with the external atomic reservoirs. This “growth step” is then often followed by a temperature quench in a “pseudo-equilibrium” in which some or all defect concentrations are frozen in until only the Fermi level E F remains to be equilibrated. However, this protocol does not account for the possibility of site exchanges which can create important defect redistributions as long as short-range defect migration is kinetically permissible. To model this redistribution, we developed an approach to solve for the non-equilibrium chemical potentials as a function of temperature while maintaining the overall defect stoichiometry. We then apply this approach to the Dirac semimetal Cd 3 As 2 to model extrinsic doping with group 1/11 and 14 elements. Undoped Cd 3 As 2 exhibits an undesirable mismatch between E F and the Dirac point. This unintentional electron doping originates from intrinsic defects and is difficult to overcome through adjustment of synthesis conditions alone. Employing our pseudo-equilibrium modeling, we identify extrinsic doping strategies for realizing doping-balanced Cd 3 As 2 at the relatively low temperatures accessible in thin-film growth of this material.

36 MATERIALS SCIENCE↗