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DOE OSTI2022

An Engineered Multifunctional Composite for Passive Sensing, Power Harvesting, and In Situ Damage Identification with Enhanced Mechanical Performance

A multifunctional fiber-reinforced composite with passive self-sensing, energy-harvesting, and damage detection capabilities is presented. In this work, barium titanate piezoelectric microparticles are deposited on basalt fibers by a scalable, low-cost, environmentally friendly continuous feed-through process. The resulting composite derives a superior interlaminar shear strength from the microparticle-modified fiber–matrix interfaces. The composite also demonstrates passive self-sensing capabilities that produce electrical signals proportional to various dynamic loading events. Vibration and strain-controlled experiments are performed on composite beams to quantify the sensitivity and power output as a function of input acceleration and strain. Furthermore, these composite-generated electrical signals are used to identify in situ damage initiation for structural health monitoring to inform composite damage prior to structural failure. In brief, this truly multifunctional composite simultaneously displays a sensitivity of 0.5–2.6 mV g -1 at a resolution of 0.045–0.20g (g = gravitational acceleration), energy harvesting in the range of nW cc -1 , and prediction of early damage by exhibiting 0.017–1.17 mV peaks in voltage–time history profiles while assuring ≈20% improved interlaminar shear strength.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Composite biopolymer electrolytes for high-performance reversible zinc-air batteries

Zinc-air batteries (ZABs) are regarded as one of the most promising candidates for next-generation energy storage systems due to their inherent safety, high energy density, and low cost. In this study, we optimized the composition of gel polymer electrolytes (GPEs), which play a crucial role in enhancing ZAB reversibility due to their water retention capabilities. The GPEs are synthesized using a combination of polyacrylic acid (PAA), polyacrylamide (PAM), and biopolymer kappa-carrageenan (KC), with and without additional additives. Among these, the composite GPE containing KC, PAA, and PAM demonstrated superior ionic conductivity (6.68 mS/cm at 30 °C) and enhanced water retention compared to the PAA–PAM-based GPE. Furthermore, this composite electrolyte operates within a wider electrochemical window of −1.0 V–2.2 V. A bifunctional catalyst, nickel–iron layered double hydroxide (NiFe-LDH), is electrochemically synthesized on a modified activated carbon cloth (CC). The catalyst loading is optimized based on oxygen evolution reaction (OER) performance, showing an overpotential of 555 mV. The oxygen reduction reaction (ORR) occurred at a half-wave potential of 0.620 V, which is lower than that of Pt/C (0.852 V), indicating better catalytic activity. The KC based cell exhibit better cycling stability than PAA–PAM-based GPE. The electrochemical performance of ZAB cells is evaluated under various atmospheres: ambient air and humid conditions and temperatures. Notably, in a humid environment, the cells achieved extended cycling stability, operating for over 500 h—significantly longer than under open-air conditions. Overall, this study highlights the importance of tailored GPE design and efficient bifunctional catalysts to enhance the performance and longevity of zinc-air batteries for long-duration energy storage applications.

Catalyst↗

DOE OSTI2020

Materials Data on H4CN5Cl by Materials Project

(CN5H4)2Cl2 crystallizes in the monoclinic Cc space group. The structure is zero-dimensional and consists of four hydrochloric acid molecules and four CN5H4 clusters. In each CN5H4 cluster, C4+ is bonded in a trigonal planar geometry to three N+1.40- atoms. There is two shorter (1.32 Å) and one longer (1.40 Å) C–N bond length. There are five inequivalent N+1.40- sites. In the first N+1.40- site, N+1.40- is bonded in a distorted bent 120 degrees geometry to one C4+ and one N+1.40- atom. The N–N bond length is 1.25 Å. In the second N+1.40- site, N+1.40- is bonded in a linear geometry to two N+1.40- atoms. The N–N bond length is 1.14 Å. In the third N+1.40- site, N+1.40- is bonded in a single-bond geometry to one N+1.40- atom. In the fourth N+1.40- site, N+1.40- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the fifth N+1.40- site, N+1.40- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.03 Å) and one longer (1.04 Å) N–H bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom.

36 MATERIALS SCIENCE↗

DOE OSTI2025

In Situ MOF Pyrolysis Construction of Hierarchical Porous Co‐Nanoparticles/Carbon Cloth Composites for Enhanced Electromagnetic Wave Shielding and Absorption

The development of high-performance electromagnetic protection materials integrating broadband absorption and effective shielding capabilities is hindered by challenges in simultaneously optimizing multiple electromagnetic properties through conventional material designs. This study pioneers a hierarchical porous Co nanoparticle/carbon cloth (Co/CC) composite via controlled annealing of a Co-MOF precursor on carbon cloth. The Co-MOF served a dual role as both magnetic source and pore-forming agent, enabling in situ generation of uniformly dispersed Co nanoparticles and creation of abundant pores/interfaces on the CC fibers during pyrolysis. This unique architecture synergistically enhanced dielectric loss (via interfacial/dipolar polarization) and magnetic loss (via natural resonance, exchange interactions, and eddy currents), significantly improving impedance matching. The hierarchical pores further functioned as integrated “absorption–reflection” units for efficient electromagnetic energy attenuation. Consequently, the Co/CC composite annealed at 800°C (Co/CC-800) achieves minimum reflection loss (−40.69 dB) and 120% effective absorption bandwidth extension (6.16 GHz) as a filler, and exhibits superior electromagnetic interference shielding effectiveness (46.66 dB) as an integrated component. Significantly, Co/CC-800 demonstrated robust photothermal and electrothermal conversion capabilities, ensuring operational stability in ice-covered and humid harsh environments. This work pioneers a pore-structure-mediated strategy to harmonize dielectric–magnetic synergy, providing a new paradigm for designing advanced multifunctional electromagnetic protection materials.

dielectric‐magnetic synergy↗

DOE OSTI2024

Elucidating the chemical dynamics of the elementary reactions of the 1-propynyl radical (CH 3 CC; X 2 A 1 ) with 2-methylpropene ((CH 3 ) 2 CCH 2 ; X 1 A 1 )

Exploiting the crossed molecular beam technique, we studied the reaction of the 1-propynyl radical (CH 3 CC; X 2 A 1 ) with 2-methylpropene (isobutylene; (CH 3 ) 2 CCH 2 ; X 1 A 1 ) at a collision energy of 38 ± 3 kJ mol –1 . The experimental results along with ab initio and statistical calculations revealed that the reaction has no entrance barrier and proceeds via indirect scattering dynamics involving C 7 H 11 intermediates with lifetimes longer than their rotation period(s). The reaction is initiated by the addition of the 1-propynyl radical with its radical center to the π-electron density at the C1 and/or C2 position in 2-methylpropene. Further, the C 7 H 11 intermediate formed from the C1 addition either emits atomic hydrogen or undergoes isomerization via [1,2-H] shift from the CH 3 or CH 2 group prior to atomic hydrogen loss preferentially leading to 1,2,4-trimethylvinylacetylene (2-methylhex-2-en-4-yne) as the dominant product. The molecular structures of the collisional complexes promote hydrogen atom loss channels. RRKM results show that hydrogen elimination channels dominate in this reaction, with a branching ratio exceeding 70%. Since the reaction of the 1-propynyl radical with 2-methylpropene has no entrance barrier, is exoergic, and all transition states involved are located below the energy of the separated reactants, bimolecular collisions are feasible to form trimethylsubstituted 1,3-enyne (p1) via a single collision event even at temperatures as low as 10 K prevailing in cold molecular clouds such as G+0.693. As a result, the formation of trimethylsubstituted vinylacetylene could serve as the starting point of fundamental molecular mass growth processes leading to di- and trimethylsubstituted naphthalenes via the HAVA mechanism.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

CANA v1.0.0: efficient quantification of canalization in automata networks

The biomolecular networks underpinning cell function exhibit canalization, or the buffering of fluctuations required to function in a noisy environment. We present a new major release of $\tt{CANA}$, v1.0.0, an open-source Python package for understanding canalization in automata network models, discrete dynamical systems in which activation of biomolecular entities (e.g. transcription of genes) is modeled as the activity of coupled automata. One understudied putative mechanism for canalization is the functional equivalence of biomolecular regulators (e.g. among the transcription factors for a gene). We study this mechanism using the theory of symmetry in discrete functions. We present a new exact method, $\tt{schematodes}$, for finding maximal symmetry groups among the inputs to discrete functions, and integrate it into $\tt{CANA}$. The $\tt{schematodes}$ method substantially outperforms the inexact method of previous $\tt{CANA}$ versions both in speed and accuracy. We apply $\tt{CANA}$ v1.0.0 to study symmetry in 74 experimentally supported automata network models from the Cell Collective (CC) repository. The symmetry distribution is significantly different in the CC than in random automata with the same in-degree (connectivity) and bias (average output) (Kolmogorov–Smirnov test, P ≪ .001). Its spread is much wider than in a null model (IQR 0.31 versus IQR 0.20 with equal medians), demonstrating that the CC is enriched in functions with extreme symmetry or asymmetry.

Boolean networks↗

DOE OSTI2020

Materials Data on KCN by Materials Project

KCN crystallizes in the monoclinic Cc space group. The structure is three-dimensional. K1+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent N3- atoms. There are a spread of K–N bond distances ranging from 2.90–3.18 Å. C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. N3- is bonded in a distorted single-bond geometry to four equivalent K1+ and one C2+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on MnH11C5NO6 by Materials Project

MnH3(CO2)3(CH3)2NH2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional and consists of four dimethylazanium molecules and one MnH3(CO2)3 framework. In the MnH3(CO2)3 framework, Mn2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.17–2.29 Å. There are three inequivalent C+0.40+ sites. In the first C+0.40+ site, C+0.40+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. In the second C+0.40+ site, C+0.40+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. In the third C+0.40+ site, C+0.40+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. Both C–O bond lengths are 1.27 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+0.40+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+0.40+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+0.40+ atom. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn2+ and one C+0.40+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Mn2+ and one C+0.40+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Mn2+ and one C+0.40+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn2+ and one C+0.40+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn2+ and one C+0.40+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn2+ and one C+0.40+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on ZnH9C5NO6 by Materials Project

ZnH3(CO2)3N(CH3)2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional and consists of four dimethylamine molecules and one ZnH3(CO2)3 framework. In the ZnH3(CO2)3 framework, Zn2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.12–2.14 Å. There are three inequivalent C+0.80+ sites. In the first C+0.80+ site, C+0.80+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. Both C–O bond lengths are 1.27 Å. In the second C+0.80+ site, C+0.80+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. Both C–O bond lengths are 1.27 Å. In the third C+0.80+ site, C+0.80+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. Both C–O bond lengths are 1.27 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+0.80+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+0.80+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+0.80+ atom. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one C+0.80+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one C+0.80+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one C+0.80+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one C+0.80+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one C+0.80+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one C+0.80+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Nonsynonymous amino acid changes in the α-chain of complement component 5 influence longitudinal susceptibility to Plasmodium falciparum infections and severe malarial anemia in kenyan children

Background: Severe malarial anemia (SMA; Hb < 5.0 g/dl) is a leading cause of childhood morbidity and mortality in holoendemic Plasmodium falciparum transmission regions such as western Kenya. Methods: We investigated the relationship between two novel complement component 5 (C5) missense mutations [rs17216529:C>T, p(Val145Ile) and rs17610:C>T, p(Ser1310Asn)] and longitudinal outcomes of malaria in a cohort of Kenyan children (under 60 mos, n = 1,546). Molecular modeling was used to investigate the impact of the amino acid transitions on the C5 protein structure. Results: Prediction of the wild-type and mutant C5 protein structures did not reveal major changes to the overall structure. However, based on the position of the variants, subtle differences could impact on the stability of C5b. The influence of the C5 genotypes/haplotypes on the number of malaria and SMA episodes over 36 months was determined by Poisson regression modeling. Genotypic analyses revealed that inheritance of the homozygous mutant (TT) for rs17216529:C>T enhanced the risk for both malaria (incidence rate ratio, IRR = 1.144, 95%CI: 1.059–1.236, p = 0.001) and SMA (IRR = 1.627, 95%CI: 1.201–2.204, p = 0.002). In the haplotypic model, carriers of TC had increased risk of malaria (IRR = 1.068, 95%CI: 1.017–1.122, p = 0.009), while carriers of both wild-type alleles (CC) were protected against SMA (IRR = 0.679, 95%CI: 0.542–0.850, p = 0.001). Conclusion: Collectively, these findings show that the selected C5 missense mutations influence the longitudinal risk of malaria and SMA in immune-naïve children exposed to holoendemic P. falciparum transmission through a mechanism that remains to be defined.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2020

Materials Data on MnCO3 by Materials Project

MnCO3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Mn2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mn–O bond distances ranging from 2.13–2.29 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.31 Å) C–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mn2+ and one C4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Mn2+ and one C4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mn2+ and one C4+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Calorimetric classification of track-like signatures in liquid argon TPCs using MicroBooNE data

The MicroBooNE liquid argon time projection chamber located at Fermilab is a neutrino experiment dedicated to the study of short-baseline oscillations, the measurements of neutrino cross sections in liquid argon, and to the research and development of this novel detector technology. Accurate and precise measurements of calorimetry are essential to the event reconstruction and are achieved by leveraging the TPC to measure deposited energy per unit length along the particle trajectory, with mm resolution. We describe the non-uniform calorimetric reconstruction performance in the detector, showing dependence on the angle of the particle trajectory. Such non-uniform reconstruction directly affects the performance of the particle identification algorithms which infer particle type from calorimetric measurements. This work presents a new particle identification method which accounts for and effectively addresses such non-uniformity. The newly developed method shows improved performance compared to previous algorithms, illustrated by a 93.7% proton selection efficiency and a 10% muon mis-identification rate, with a fairly loose selection of tracks performed on beam data. The performance is further demonstrated by identifying exclusive final states in ν μ CC interactions. While developed using MicroBooNE data and simulation, this method is easily applicable to future LArTPC experiments, such as SBND, ICARUS, and DUNE.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2022

Rye-soybean double-crop: planting method and N fertilization effects in the North Central US

Double-cropping winter rye cover crops (CC) with soybean in the North Central US could help with the global effort to sustainably intensify agriculture. Studies addressing the management of these systems are limited. Therefore, a field study was conducted from 2017 to 2019 in Central Iowa, US to evaluate winter rye CC biomass production, aboveground N accumulation, estimated economics, estimated within-field energy balance and estimated greenhouse gas (GHG) emissions under three N application rates (0, 60, 120 kg N ha –1 ) and three planting methods (pre- and post-harvest broadcast and post-harvest drilling). Averaged over N rates, all planting methods resulted in >5.0 Mg ha –1 year –1 rye aboveground biomass dry matter. Averaged over the 2-year study and compared with unfertilized treatments, applying 60 kg N ha –1 produced 1.1 Mg ha –1 more aboveground biomass (6.1 vs 5.0 Mg ha –1 ), accumulated 30 kg ha –1 more N in aboveground biomass (88 vs 58 kg N ha –1 ), and led to 20 GJ ha –1 more net energy. Biomass production was not significantly higher with 120 kg N ha –1 compared with the 60 kg N ha –1 rate. Even when accounting for an estimated 0.75 Mg ha –1 of above ground rye biomass left in the field after harvesting, more N was removed than applied at the 60 kg N ha –1 rate. The minimum rye prices over the 2-year study needed for double-cropping winter rye CC to be profitable (breakeven prices) averaged $117 and $104 Mg –1 for the 0 and 60 kg N ha –1 rates, which factors in estimated soybean yield reductions in 2019 compared with local averages but not off-site transportation. GHG emissions were estimated to increase approximately threefold between the unfertilized and 60 kg N ha –1 rates without considering bioenergy offsets. While environmental tradeoffs need further study, results suggest harvesting fertilized rye CC biomass before planting soybean is a promising practice for the North Central US to maximize total crop and net energy production.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2020

NOPCHAP1 is a PAQosome cofactor that helps loading NOP58 on RUVBL1/2 during box C/D snoRNP biogenesis

Abstract The PAQosome is a large complex composed of the HSP90/R2TP chaperone and a prefoldin-like module. It promotes the biogenesis of cellular machineries but it is unclear how it discriminates closely related client proteins. Among the main PAQosome clients are C/D snoRNPs and in particular their core protein NOP58. Using NOP58 mutants and proteomic experiments, we identify different assembly intermediates and show that C12ORF45, which we rename NOPCHAP1, acts as a bridge between NOP58 and PAQosome. NOPCHAP1 makes direct physical interactions with the CC-NOP domain of NOP58 and domain II of RUVBL1/2 AAA+ ATPases. Interestingly, NOPCHAP1 interaction with RUVBL1/2 is disrupted upon ATP binding. Moreover, while it robustly binds both yeast and human NOP58, it makes little interactions with NOP56 and PRPF31, two other closely related CC-NOP proteins. Expression of NOP58, but not NOP56 or PRPF31, is decreased in NOPCHAP1 KO cells. We propose that NOPCHAP1 is a client-loading PAQosome cofactor that selects NOP58 to promote box C/D snoRNP assembly.

Abel, Yoann↗

DOE OSTI2020

Materials Data on H13RuC6SN4O8F9 by Materials Project

RuCH12S(NO)4HC2O4(CF3)3 crystallizes in the monoclinic Cc space group. The structure is zero-dimensional and consists of twelve fluoroform molecules, four HC2O4 clusters, and four RuCH12S(NO)4 clusters. In each HC2O4 cluster, there are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.29 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.22 Å) and one longer (1.31 Å) C–O bond length. H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.15 Å) and one longer (1.30 Å) H–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one C4+ and one H1+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to one C4+ and one H1+ atom. In each RuCH12S(NO)4 cluster, Ru2+ is bonded in an octahedral geometry to four N3-, one S2-, and one O2- atom. There are a spread of Ru–N bond distances ranging from 2.13–2.15 Å. The Ru–S bond length is 2.11 Å. The Ru–O bond length is 2.11 Å. C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.28 Å) C–O bond length. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Ru2+ and three H1+ atoms. There is two shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the second N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Ru2+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. In the third N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Ru2+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. In the fourth N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Ru2+ and three H1+ atoms. There is two shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. S2- is bonded in a distorted trigonal planar geometry to one Ru2+ and two O2- atoms. There is one shorter (1.46 Å) and one longer (1.47 Å) S–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ru2+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C4+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on ZnH6C2(SO3)2 by Materials Project

ZnC2H6(SO3)2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Zn2+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.02–2.46 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal non-coplanar geometry to two H1+ and one O2- atom. Both C–H bond lengths are 1.10 Å. The C–O bond length is 1.40 Å. In the second C4+ site, C4+ is bonded in a trigonal non-coplanar geometry to two H1+ and one O2- atom. Both C–H bond lengths are 1.10 Å. The C–O bond length is 1.41 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.65 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted water-like geometry to two O2- atoms. There is one shorter (1.54 Å) and one longer (1.56 Å) S–O bond length. In the second S2- site, S2- is bonded in a distorted water-like geometry to two O2- atoms. There is one shorter (1.54 Å) and one longer (1.56 Å) S–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one S2- atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one S2- atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+, one C4+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one S2- atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one Zn2+, one H1+, and one S2- atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Zn2+, one C4+, and one H1+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2022

316L Stainless Steel Wire Arc Additive Manufacturing and Characterization for Potential SNF Canister Production

In this paper, 316L stainless steel (316L SS) straight walls, curved walls, and vessels were printed by wire arc additive manufacturing (WAAM) using the 316L SS welding wire, to demonstrate the feasibility of spent nuclear fuel (SNF) canisters using this advanced manufacturing technique. Helium leak test with leak tight criteria of 1 × 10-7 ref-cc/s were performed on printed vessels with various wall thickness, and testing pressures were from 0.345 MPa (50 psi) to 1.724 MPa (250 psi). Printed wall microstructures were characterized using optical microscopy (OM) and scanning electron microscopy (SEM). Tensile specimens were machined out from printed walls along the length, height, and thickness directions, respectively, and tested at different temperature conditions, room temperature, 80 °C, 150 °C and 250 °C, respectively. Results showed t hat, all five WAAM-printed canisters with different thickness passed the helium leaktight criteria of radioactive materials containers by the ANSI N14.5; Dispersed micrometer-level size inclusions/voids were observed at printed wall cross sections, dendritic microstructures were found with grain size variation through the welding torch shifting direction, and very small amount of δ-ferrite and σ-phase were also observed in those cross sections; The printed walls were ductile, all tensile specimens broke with large plastic deformation/elongation and without brittle failure, and printed specimens yield strengths and tensile strengths under room temperature and 80 °C conditions are higher than minimum values of 316L SS for pressure vessels and for general applications at room temperature required by the ASTM standard, respectively.

Tang, Wei↗

DOE OSTI2020

Materials Data on SbC6S2F19 by Materials Project

C2SbS2F7(CF3)4 crystallizes in the monoclinic Cc space group. The structure is one-dimensional and consists of sixteen fluoroform molecules and two C2SbS2F7 ribbons oriented in the (0, 0, 1) direction. In each C2SbS2F7 ribbon, there are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in an L-shaped geometry to two S2- atoms. There is one shorter (1.84 Å) and one longer (1.87 Å) C–S bond length. In the second C4+ site, C4+ is bonded in an L-shaped geometry to two S2- atoms. There is one shorter (1.84 Å) and one longer (1.86 Å) C–S bond length. Sb1- is bonded in an octahedral geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.91–1.95 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to two C4+ and one F1- atom. The S–F bond length is 1.57 Å. In the second S2- site, S2- is bonded in a distorted square co-planar geometry to two C4+ and two F1- atoms. There are one shorter (2.80 Å) and one longer (2.89 Å) S–F bond lengths. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb1- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb1- atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Sb1- and one S2- atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one Sb1- atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one S2- atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Sb1- atom. In the seventh F1- site, F1- is bonded in a distorted single-bond geometry to one Sb1- and one S2- atom.

36 MATERIALS SCIENCE↗