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DOE OSTI2022

Highly Efficient Organosulfur and Lithium-Metal Hosts Enabled by C@Fe 3 N Sponge

Lithium-organosulfur (Li-OS) batteries, despite possessing high theoretical specific capacity, encounter a few practical challenges, including unsatisfactory lifespan and low active material utilization under realistic conditions. Here, diisoropyl xanthogen polysulfide (DIXPS) has been selected as a model organosulfur compound to investigate the practical feasibility of Li-OS batteries under realistic conditions. A well-designed freestanding carbon sponge decorated with Fe 3 N nanoparticles (C@Fe 3 N) is introduced into the Li-OS cells as a scaffold for both Li and DIXPS. The lithiophilic property of the C@Fe 3 N host guides uniform lithium deposition at the anode, and the catalysis of the DIXPS conversion reaction promotes the kinetics at the cathode. Impressively, the synergistic effect of C@Fe 3 N leads to an extremely stable cycling performance over 1000 cycles in a Li-OS full cell under realistic conditions.

25 ENERGY STORAGE↗

DOE OSTI2023

Dual Tunability for Uncatalyzed N‐Alkylation of Primary Amines Enabled by Plasma‐Microdroplet Fusion

Abstract The fusion of non‐thermal plasma with charged microdroplets facilitates catalyst‐free N‐alkylation for a variety of primary amines, without halide salt biproduct generation. Significant reaction enhancement (up to >200×) is observed over microdroplet reactions generated from electrospray. This enhancement for the plasma‐microdroplet system is attributed to the combined effects of energetic collisions and the presence of reactive oxygen species (ROS). The ROS (e.g., O 2 ⋅ − ) act as a proton sink to increase abundance of free neutral amines in the charged microdroplet environment. The effect of ROS on N‐alkylation is confirmed through three unique experiments: (i) utilization of radical scavenging reagent, (ii) characterization of internal energy distribution, and (iii) controls performed without plasma, which lacked reaction acceleration. Establishing plasma discharge in the wake of charged microdroplets as a green synthetic methodology overcomes two major challenges within conventional gas‐phase plasma chemistry, including the lack of selectivity and product scale‐up. Both limitations are overcome here, where dual tunability is achieved by controlling reagent concentration and residence time in the microdroplet environment, affording single or double N‐alkylated products. Products are readily collected yielding milligram quantities in eight hours. These results showcase a novel synthetic strategy that represents a straightforward and sustainable C−N bond‐forming process.

Chemistry↗

DOE OSTI2023

Diversifying and perennializing plants in agroecosystems alters retention of new C and N from crop residues

Abstract Managing soils to retain new plant inputs is key to moving toward a sustainable and regenerative agriculture. Management practices, like diversifying and perennializing agroecosystems, may affect the decomposer organisms that regulate how new residue is converted to persistent soil organic matter. Here we tested whether 12 years of diversifying/perennializing plants in agroecosystems through extended rotations or grassland restoration would decrease losses of new plant residue inputs and, thus, increase retention of carbon (C) and nitrogen (N) in soil. We tracked dual‐labeled ( 13 C and 15 N), isotopically enriched wheat ( Triticum aestivum ) residue in situ for 2 years as it decomposed in three agroecosystems: maize–soybean (CS) rotation, maize–soybean–wheat plus red clover and cereal rye cover crops (CSW2), and spring fallow management with regeneration of natural grassland species (seven to 10 species; SF). We measured losses of wheat residue (C wheat and N wheat ) in leached soil solution and greenhouse gas fluxes, as well as how much was recovered in microbial biomass and bulk soil at 5‐cm increments down to 20 cm. CSW2 and SF both had unique, significant effects on residue decomposition and retention dynamics that were clear only when using nuanced metrics that able to tease apart subtle differences. For example, SF retained a greater portion of C wheat in 0–5 cm surface soils (155%, p = 0.035) and narrowed the C wheat to N wheat ratio ( p < 0.030) compared to CS. CSW2 increased an index of carbon‐retention efficiency, C wheat retained in the mesocosm divided by total measured, from 0.18 to 0.27 (49%, p = 0.001), compared to CS. Overall, we found that diversifying and extending the duration of living plants in agroecosystems can lead to greater retention of new residue inputs in subtle ways that require further investigation to fully understand.

McDaniel, Marshall D.↗

DOE OSTI2021

Sub-Microsecond Polarization Switching in (Al,Sc)N Ferroelectric Capacitors Grown on Complementary Metal-Oxide-Semiconductor-Compatible Aluminum Electrodes

In this work, the frequency-dependent ferroelectric properties of 45 nm (Al,Sc)N films sputter deposited on complementary metal–oxide–semiconductor (CMOS)-compatible Al metal electrodes are measured and compared. Low in-plane compressive stress (-10 ± 20 MPa) is observed in (Al,Sc)N thin films deposited on Al electrodes. The (Al,Sc)N films exhibit an imprint in the measured coercive fields (E c ) of -4.3/+5.3 MV cm -1 at 10 kHz. Using positive-up negative-down (PUND) measurements, ferroelectric switching is observed within ≈200 ns of an applied voltage pulse, which demonstrates the ability of ferroelectric (Al,Sc)N to achieve the fast read/write speeds desired in memory devices.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

DOE OSTI2024

Leveraging Curvature on N–Doped Carbon Materials for Hydrogen Storage

Carbon sorbent materials have shown great promise for solid-state hydrogen (H 2 ) storage. Modification of these materials with nitrogen (N) dopants has been undertaken to develop materials that can store H 2 at ambient temperatures. In this work density functional theory (DFT) calculations are used to systematically probe the influence of curvature on the stability and activity of undoped and N-doped carbon materials toward H binding. Specifically, four models of carbon materials are used: graphene, [5,5] carbon nanotube, [5,5] D 5d -C 120 , and C 60 , to extract and correlate the thermodynamic properties of active sites with varying degrees of sp 2 hybridization (curvature). From the calculations and analysis, it is found that graphitic N-doping is thermodynamically favored on more pyramidal sites with increased curvature. In contrast, it is found that the hydrogen binding energy is weakly affected by curvature and is dominated by electronic effects induced by N-doping. These findings highlight the importance of modulating the heteroatom doping configuration and the lattice topology when developing materials for H 2 storage.

08 HYDROGEN↗

DOE OSTI2021

SnS Homojunction Solar Cell with n-Type Single Crystal and p-Type Thin Film

Herein, a pn homojunction SnS solar cell is fabricated for the first time by the deposition of p-type SnS polycrystalline thin films on the recently reported large n-type SnS single crystals. The p-type thin films consist of columnar grains that grow along the <100> direction, which is the same orientation as the n-type single crystal. In addition, the interface of the pn homojunctions is void-free and compositionally sharp. The SnS homojunction solar cell achieves an open-circuit voltage (VOC) of 360 mV, which is as large as the highest VOC of previously reported SnS-based heterojunction solar cells. The built-in potential of the homojunction cell is 0.92 eV, which is close to the bandgap energy of SnS (≈1.1 eV), and larger than reported for heterojunctions (≈0.7 eV). The resulting 1.4% conversion efficiency (n) of the homojunction solar cell is smaller than the record 4–5% in heterojunctions, mainly due to the low short-circuit current density (J SC ) of 7.5 mA cm -2 . Once the device structure of the homojunction cell is optimized to efficiently collect the photogenerated carriers and achieve a comparable J SC as the conventional heterojunction cells (≈25 mA cm -2 ), high n exceeding 4–5% will be realized with improving the VOC.

14 SOLAR ENERGY↗

DOE OSTI2023

Determining all thermodynamic transport coefficients for an interacting large N quantum field theory

Thermodynamic transport coefficients can be calculated directly from quantum field theory without requiring analytic continuation to real time. We determine all second-order thermodynamic transport coefficients for the uncharged N-component massless (critical) scalar field theory with quartic interaction in the large N limit, for any value of the coupling. We find that in the large N limit, all thermodynamic transport coefficients for the interacting theory can be expressed analytically in terms of the in-medium mass and sums over modified Bessel functions. We expect our technique to allow a similar determination of all thermodynamic transport coefficients for all theories that are solvable in the large N limit, including certain gauge theories.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2023

Soft and collinear limits in $\mathcal{N}$ = 8 supergravity using double copy formalism

It is known that $\mathcal{N}$ = 8 supergravity is dual to $\mathcal{N}$ = 4 super Yang-Mills (SYM) via the double copy relation. Using the explicit relation between scattering amplitudes in the two theories, we calculate the soft and collinear limits in $\mathcal{N}$ = 8 supergravity from know results in $\mathcal{N}$ = 4 SYM. In our application of double copy, a particular self-duality condition is chosen for scalars that allows us to constrain and determine the R-symmetry indices of the supergravity states in the collinear limit.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2020

Holographic interfaces in $ \mathcal{N} $ = 4 SYM: Janus and J-folds

We find the holographic dual to the three classes of superconformal Janus interfaces in N = 4 SYM that preserve three-dimensional N = 4, N = 2, and N = 1 supersymmetry. The solutions are constructed in five-dimensional SO(6) maximal gauged supergravity and are then uplifted to type IIB supergravity. Corresponding to each of the three classes of Janus solutions, there are also AdS 4 × S 1 × S 5 J-fold backgrounds. These J-folds have a non-trivial SL(2, Z) monodromy for the axio-dilaton on the S 1 and are dual to three dimensional superconformal field theories.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2020

Effective gravitational couplings of four-dimensional $ \mathcal{N} $ = 2 supersymmetric gauge theories

The low energy effective couplings of a four-dimensional N = 2 supersymmetric gauge theory to topological invariants of the background gravitational field are described by two functions A and B. These two functions play an important role in the study of topologically twisted four-dimensional N = 2 supersymmetric gauge theories and in the computation of central charges of N = 2 superconformal theories. In this paper, we compute A and B from the partition function in the Ω-background for SU(2) gauge theories. Our results not only confirm the predicted expressions of the effective gravitational couplings, but also give the previously undetermined overall multiplicative factors. We also analyze A and B for the SU(N) super-Yang-Mills theory, and confirm all the previous predictions.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2025

Dynamics of heavy quarks in strongly coupled $\mathcal{N}$ = 4 SYM plasma

We calculate the probability distribution P(k) for a heavy quark with velocity v propagating through strongly coupled N = 4 SYM plasma in the ’t Hooft limit (N c → ∞, λ = g 2 N c → ∞) at a temperature T to acquire a momentum k due to interactions with the plasma. This distribution encodes the well-known drag coefficient η D and the transverse and longitudinal momentum diffusion coefficients κ T and κ L . The jet quenching parameter $\hat{q}$ can be extracted from P(k) for v = 1. Going beyond these known Gaussian characteristics of P(k), our calculation determines all of the higher order and mixed moments to leading order in 1/$\sqrt{λ}$ for the first time. These non-Gaussian features of P(k) include qualitatively novel correlations between longitudinal energy loss and transverse momentum broadening at nonzero v. We show that all higher moments scale characteristically with an effective temperature of the boosted plasma in the heavy quark rest frame, and we demonstrate that these non-Gaussian characteristics can be sizable in magnitude and even dominant in physically relevant situations. We use these results to derive a Kolmogorov equation for the evolution of the probability distribution for the total momentum of a heavy quark that propagates through strongly coupled plasma. This evolution equation accounts for all higher order correlations between transverse momentum broadening and longitudinal energy loss, which we have calculated from first principles. It reduces to a Fokker-Planck equation when truncated to only include the effects of η D , κ T and κ L . Remarkably, while heavy quarks do not reach kinetic equilibrium with the plasma if evolved with this Fokker-Planck equation, by showing that the Boltzmann distribution is a static solution of the all-order Kolmogorov equation that we have derived we demonstrate that heavy quarks do reach kinetic equilibrium if evolved with this equation. Our results thus provide a dynamically complete framework for understanding the thermalization of a heavy quark that may be initially far from equilibrium in the strongly coupled N = 4 SYM plasma — as well as new insight into heavy quark transport and equilibration in quark-gluon plasma.

Holography and Hydrodynamics↗

DOE OSTI2025

BPS and near-BPS black holes in AdS 5 and their spectrum in $\mathcal{N}$ = 4 SYM

We study quantum corrections in the gravitational path integral around nearly 1/16-BPS black holes in asymptotically AdS 5 × S 5 space, dual to heavy states in 4D N = 4 super Yang-Mills. The analysis provides a gravitational explanation of why 1/16-BPS black holes exhibit an exact degeneracy at large N and why all such states have the same charges, confirming the belief that the superconformal index precisely counts the entropy of extremal black holes. We show the presence of a gap of order N −2 between the 1/16-BPS black holes and the lightest near-BPS black holes within the same charge sector. This is the first example of such a gap for black hole states within the context of AdS 5 holography. We also derive the spectrum of near-BPS states that lie above this gap. Our computation relies on finding the correct version of the N = 2 super-Schwarzian theory which captures the breaking of the SU(1, 1|1) symmetry when the black hole has finite temperature and non-zero chemical potential. Finally, we comment on possible stringy and non-perturbative corrections that can affect the black hole spectrum.

AdS-CFT Correspondence↗

DOE OSTI2022

Soft integrals and soft anomalous dimensions at $\mathrm{N^3LO}$ and beyond

We calculate soft phase-space and loop master integrals for the computation of color-singlet cross sections through N 3 LO in perturbative QCD. Our results are functions of homogeneous transcendental weight and include the first nine terms in the expansion in the dimensional regulator ϵ. We discuss the application of our results to the computation of deeply-inelastic scattering and e + e - annihilation processes. We use these results to compute the perturbative coefficient functions for the Drell-Yan and gluon-fusion Higgs boson production cross sections to higher orders in ϵ through N 3 LO in QCD in the limit where only soft partons are produced on top of the colorless final state. Furthermore, we extract the anomalous dimension of the inclusive threshold soft function and of the N-Jettiness beam and jet functions to N 4 LO in perturbative QCD.

higher-order perturbative calculations↗

DOE OSTI2022

Concurrent Precipitation of Nb(C,N) and Metastable M 23 C 6 in Alloy 347H at 700°C and 750°C: Computer Simulations and Comparison to Experiment

Here, we present our results for the concurrent precipitation of metastable M 23 C 6 , Nb(C,N) secondary precipitates, and the Nb(C,N) primary crystals in 347H austenitic stainless steel. For precipitation modeling, we have accounted for the elastic contribution to interfacial energy, and for the Fe-spin-polarization for NbC/Fe and M 23 C 6 /Fe interfacial energy values: for NbC/Fe ~ 0.63 J/m 2 . For M 23 C 6 precipitates, an error function was used to describe the interfacial energy growth with particle size. In precipitation simulations, the average size of the primary Nb(C,N) particles remained ~ 1 μm at 700°C and ~ 0.3 μm at 750°C. The M 23 C 6 precipitates at 750°C dissolved after 120 h (our simulations) compared to 300 h (experiments). The Nb(C,N)/Fe interfacial energy was not affected by the nitrogen additions. With these modifications, reasonable agreement with the available experimental data was obtained, which allows using them in the development of the 2nd-phase particle-informed creep theory.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Effect of N 2 - and CO 2 -containing shielding gases on composition modification and carbonitride precipitation in wire arc additive manufactured grade 91 steel

Additive manufacturing (AM) represents a promising technique to fabricate metallic alloys with greater control of the resulting material features as compared to traditional manufacturing routes. Recently, there is greater interest in AM research on 9 wt% Cr ferritic/martensitic (F/M) steels, which are commonly studied for use in the nuclear energy industry. This work aims to prove that wire arc AM can manufacture F/M steels with adequate mechanical properties in multiple processing atmospheres and aims to study how shielding gas composition can be leveraged during fabrication to induce specific precipitation pathways. The effect of shielding gas composition on MX (M=Nb and/or V, Xdouble bondC and/or N) carbonitride precipitation in a 9 wt% Cr ferritic/martensitic (F/M) steel alloy known as Grade 91 was studied using N 2 and CO 2 gas additions to an inert Ar shielding gas atmosphere during wire arc AM. The N and C atoms present in the processing atmospheres were absorbed into the melt pools during fabrication. Due to their differing affinities for precipitate-forming reactions, the varying levels of C and N between the samples contributed to differences in final carbonitride composition and morphologies. Such precipitate behavior is of interest as carbonitrides have been shown to contribute to increased mechanical performance. This increased performance was studied via electron microscopy and tested for strength, ductility, and fracture properties.

36 MATERIALS SCIENCE↗

DOE OSTI2026

Advancing Ethanol-to-Jet cost Effectiveness via direct conversion to n -Butene-Rich olefins and Co-Product Valorization

Ethanol is a promising feedstock for sustainable aviation fuel production; however, conventional routes face significant energy and cost challenges, particularly due to the ethanol dehydration step to ethylene. Here, this study leverages breakthrough experimental data to perform comprehensive techno-economic and life-cycle assessments of an innovative ethanol-to-jet process. The process employs a single-step catalytic conversion, enabled by multifunctional Cu-ZrO 2 /SBA-16 catalyst, to directly upgrade ethanol into a mixed olefin stream rich in n-butene. The single-step conversion eliminates the costly ethanol dehydration step in the conventional process. High selectivity toward n-butene offers key advantages: it simplifies downstream oligomerization into jet-range hydrocarbons and enables the co-production of renewable n-butene alongside sustainable aviation fuel. The analysis estimates a minimum fuel selling price as low as $\$$2.50 per gallon, whether using corn ethanol or cellulosic ethanol from corn stover. Life cycle CO 2 equivalent emissions are projected to be as low as 10.6 g CO 2 eq/MJ sustainable aviation fuel, representing over 70% reduction compared to conventional petroleum-based jet fuel. This one-step ethanol upgrading approach not only facilitates SAF and n-butene co-production but also provides operational flexibility. The ability to tailor product outputs allows the ethanol-to-jet process to adapt to varying feedstocks, incentive programs, and market dynamics, ultimately enhancing the economic viability of sustainable aviation fuel production.

Xu, Yiling [Pacific Northwest National Laboratory ↗

DOE OSTI2026

Chemical bonding, phase stability and magnetic property in Sm 2 Fe 17 X 3 (X=H, C, N): A first-principles perspective

As a promising alternative to Nd–Fe–B magnets, the critical rare earth free Sm 2 Fe 17 X 3 (X = C, N) exhibits potential for high-performance magnets. However, their poor phase stability remains a major obstacle to developing bulk magnets. We investigated the phase stability and intrinsic magnetic properties of Sm 2 Fe 17 X 3 (X = H, C, N) using first-principles calculations and chemical bond analysis. The formation energies are negative, while the decomposition energies are −1.53, 0.348, and −0.74 eV per formula unit for X = H, C, and N, respectively, which is responsible for the weak thermal stability. Our chemical bond analysis reveals that the bonding asymmetry between Sm–X and Fe–X interactions creates local structural distortions and degrades the phase stability of Sm 2 Fe 17 X 3 . The project Crystal Orbital Hamilton Population (-pCOHP) analysis indicates that the Sm–X bonding remains positive up to the Fermi level, indicating stable bonding interactions. Here, in contrast, the Fe–X bonding becomes negative near the Fermi level, signifying anti-bonding contributions that reduce structural stability. Interstitial atoms X expand the lattice and enhance Fe magnetic moments, but Fe–X bonding suppresses neighboring Fe moments. Electron transfer from Sm to X modifies the valence state of Sm and the crystal field at the site, contributing to enhanced magnetocrystalline anisotropy in Sm 2 Fe 17 X 3 . Among the interstitial elements, carbon and nitrogen—with their larger atomic radius and higher electronegativity—induce greater lattice expansion and form stronger bonds with neighboring Sm and Fe atoms compared to hydrogen. Consequently, Sm 2 Fe 17 X 3 (X = C and N) exhibits better phase stability and significant improvement in magnetic properties.

Chemical bonding↗

DOE OSTI2022

Re-evaluation of rate constants for the reaction N 2 H 4 (+ M) $^→_←$ NH 2 + NH 2 (+ M)

Rate constants for the dissociation/recombination reaction N 2 H 4 (+ M) $^→_←$ NH 2 + NH 2 (+ M) are determined by a combination of quantum-chemical calculations and statistical unimolecular rate theory. Between 1100 and 2500 K, limiting low-pressure rate constants for hydrazine dissociation in the bath gas Ar of k 0 = [Ar] 6.1 × 10 20 (T/1000 K) –7.3 exp (-34490 K/T) cm 3 mol –1 s –1 , limiting high-pressure rate constants of k ∞ = 7.6 × 10 16 (T/1000 K) –1.0 exp(-33600 K/T) s –1 , and center broadening factors of the falloff curves (between 1100 and 1600 K in Ar) of F cent = 0.71 exp(- T/1460 K) + 0.29 exp(- T/21 K) + exp(-13400 K/T) were calculated. Using equilibrium constants K C = 1.7 × 10 3 (T/1000 K) –1.5 exp(-33,460 K/T) mol cm –3 , between 300 and 600 K limiting low-pressure rate constants for the reverse recombination of NH 2 radicals in the bath gas N 2 of k rec,0 = [N 2 ] 4.4 × 10 20 (T/400 K) –6.9 exp (-1630 K/T) cm 6 mol –2 s –1 , limiting high-pressure rate constants of k rec,∞ = 4.4 × 10 13 (T/1000 K) 0.44 exp(-140 K/T) cm 3 mol -1 s –1 , and center broadening factors (between 300 and 600 K in N 2 ) of F cent = exp(- T/1130 K) + exp (-10340 K/T) were obtained. A comparison with experimental results for hydrazine dissociation from the literature suggests incomplete falloff extrapolations toward k ∞ and experimental problems in the determination of k 0 at temperatures above about 1600 K. Finally, implications of the present re-evaluated rate constants for the modeling of high temperature ammonia oxidation kinetics are discussed, showing an only small influence of their precise values on the overall properties of the process.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗