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DOE OSTI2023

Nanoscale Periodic Trapping Sites for Interlayer Excitons Built by Deformable Molecular Crystal on 2D Crystal

The nanoscale moiré pattern formed at 2D transition-metal dichalcogenide crystal (TMDC) heterostructures provides periodic trapping sites for excitons, which is essential for realizing various exotic phases such as artificial exciton lattices, Bose–Einstein condensates, and exciton insulators. At organic molecule/TMDC heterostructures, similar periodic potentials can be formed via other degrees of freedom. Here, we utilize the structure deformability of a 2D molecular crystal as a degree of freedom to create a periodic nanoscale potential that can trap interlayer excitons (IXs). Specifically, two semiconducting molecules, PTCDI and PTCDA, which possess similar band gaps and ionization potentials but form different lattice structures on MoS 2 , are investigated. The PTCDI lattice on MoS 2 is distorted geometrically, which lifts the degeneracy of the two molecules within the crystal’s unit cell. The degeneracy lifting results in a spatial variation of the molecular orbital energy, with an amplitude and periodicity of ~0.2 eV and ~2 nm, respectively. On the other hand, no such energy variation is observed in PTCDA/MoS 2 , where the PTCDA lattice is much less distorted. Furthermore, the periodic variation in molecular orbital energies provides effective trapping sites for IXs. For IXs formed at PTCDI/MoS 2 , rapid spatial localization of the electron in the organic layer toward the interface is observed, which demonstrates the effectiveness of these interfacial IX traps.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

DOE OSTI2021

Global study of separable pairing interaction in covariant density functional theory

A systematic global investigation of pairing properties based on all available experimental data on pairing indicators has been performed for the first time in the framework of covariant density functional theory. It is based on the separable pairing interaction. The optimization of the scaling factors of this interaction to experimental data clearly reveals its isospin dependence in the neutron subsystem. However, the situation is less certain in the proton subsystem since similar accuracy of the description of pairing indicators can be achieved both with isospin-dependent and mass-dependent scaling factors. The differences in the functional dependencies of scaling factors lead to uncertainties in the prediction of proton and neutron pairing properties which are especially pronounced at high isospin and could have a significant impact on some physical observables. For a given part of the nuclear chart the scaling factors for spherical nuclei are smaller than those for deformed ones; this feature exists also in nonrelativistic density functional theories. Furthermore, its origin is traced back to particle-vibration coupling in odd-A nuclei which is missing in all existing global studies of pairing. Although the present investigation is based on the NL5(E) covariant energy density functional (CEDF), its general conclusions are expected to be valid also for other CEDFs built at the Hartree level.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2020

Bacterial Origin and Reductive Evolution of the CPR Group

The candidate phyla radiation (CPR) is a proposed subdivision within the bacterial domain comprising several candidate phyla. CPR organisms are united by small genome and physical sizes, lack several metabolic enzymes, and populate deep branches within the bacterial subtree of life. Here, these features raise intriguing questions regarding their origin and mode of evolution. In this study, we performed a comparative and phylogenomic analysis to investigate CPR origin and evolution. Unlike previous gene/protein sequence-based reports of CPR evolution, we used protein domain superfamilies classified by protein structure databases to resolve the evolutionary relationships of CPR with non-CPR bacteria, Archaea, Eukarya, and viruses. Across all supergroups, CPR shared maximum superfamilies with non-CPR bacteria and were placed as deep branching bacteria in most phylogenomic trees. CPR contributed 1.22% of new superfamilies to bacteria including the ribosomal protein L19e and encoded four core superfamilies that are likely involved in cell-to-cell interaction and establishing episymbiotic lifestyles. Although CPR and non-CPR bacterial proteomes gained common superfamilies over the course of evolution, CPR and Archaea had more common losses. These losses mostly involved metabolic superfamilies. In fact, phylogenies built from only metabolic protein superfamilies separated CPR and non-CPR bacteria. These findings indicate that CPR are bacterial organisms that have probably evolved in an Archaea-like manner via the early loss of metabolic functions. We also discovered that phylogenies built from metabolic and informational superfamilies gave contrasting views of the groupings among Archaea, Bacteria, and Eukarya, which add to the current debate on the evolutionary relationships among superkingdoms.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2026

HydraGNN_Predictive_GFM_2026 - Ensemble of predictive graph foundation models for atomistic materials modeling

This release contains data and parameters of HydraGNN-based graph foundation models trained as a result of the work published in the pre-print "Exascale Multi-Task Graph Foundation Models for Imbalanced, Multi-Fidelity Atomistic Data" by M. Lupo Pasini et al. (https://arxiv.org/abs/2604.15380). We jointly train on 16 open first-principles datasets (544+ million structures covering 85+ elements) using a multi-task architecture with per-dataset heads and a scalable ADIOS2/DDStore data pipeline. On Frontier, we execute six large-scale DeepHyper hyperparameter optimization campaigns in FP64 and promote the top-performing message-passing models to sustained 2,048-node training, yielding a PaiNN-based lead model. The version of HydraGNN used to generate the outputs provided in this release is HydraGNN v5.0 (https://github.com/ORNL/HydraGNN/releases/tag/v5.0) The list of datasets used for the training of the graph foundation model is the following: 1) Alexandria [1] 2) ANI1x [2] 3) MPTrj [3] 4) Open Catalyst 2020 (OC20) [4] 5) Open Catalyst 2022 (OC22) [5] 6) Open Catalyst 2025 (OC25) [6] 7) Open Direct ir Capture 2023 (ODAC23) [7] 8) Open Materials 2024 (OMat24) [8] 9) Open Molecules 2025 (OMol25) [9] 10) OMol25-neutral (subset of OMol25 that contains only molecules with zero total charge) 11) OMol25-non-neutral (subset of OMol25 that contains only molecules with non-zero total charge) 12) Open Polymers 2026 (OPoly2026) [10] 13) Nabla2DFT [11] 14) QCML [12] 15) QM7X [reference 13] 16) transition1x [14] Dataset references: [1] J. Schmidt et al., “A dataset of 175k stable and metastable materials calculated with the PBEsol and SCAN functionals,” Scientific Data, vol. 9, p. 64, 2022. [2] J. S. Smith et al., “The ANI-1ccx and ANI-1x data sets, coupled-cluster and density functional theory properties for molecules,” Scientific Data, vol. 7, p. 134, 2020. [Online]. Available: https: //www.nature.com/articles/s41597-020-0473-z [3] A. Jain et al., “Commentary: The Materials Project: A materials genome approach to accelerating materials innovation,” APL Materials, vol. 1, no. 1, p. 011002, 07 2013. [Online]. Available: https://doi.org/10.1063/1.4812323 [4] L. Chanussot et al., “Open catalyst 2020 (oc20) dataset and community challenges,” ACS Catalysis, vol. 11, no. 10, pp. 6059–6072, 2021. [Online]. Available: https://doi.org/10.1021/acscatal.0c04525 [5] K. Tran et al., “Open catalyst 2022 (oc22) dataset and challenges for oxidation electrocatalysts,” ACS Catalysis, vol. 13, no. 5, pp. 3066–3084, 2023. [Online]. Available: https://doi.org/10.1021/acscatal.2c05426 [6] S. J. Sahoo et al., “The open catalyst 2025 (oc25) dataset and models for solid-liquid interfaces,” arXiv preprint arXiv:2509.17862, 2025. [Online]. Available: https://arxiv.org/abs/2509.17862 [7] A. Sriram et al., “The open DAC 2023 dataset and challenges for sorbent discovery in direct air capture,” ACS Central Science, vol. 10, no. 5, pp. 923–941, 2024. [8] L. Barroso-Luque et al., “Open materials 2024 (omat24) inorganic materials dataset and models,” 2024. [Online]. Available: https://arxiv.org/abs/2410.12771 [9] D. S. Levine et al., “The open molecules 2025 (OMol25) dataset, evaluations, and models,” 2025. [Online]. Available: https://arxiv.org/abs/2505.08762 [10] D. S. Levine et al., The open polymers 2026 (OPoly26) dataset and evaluations,” arXiv preprint arXiv:2512.23117, 2025. [Online]. Available: https://arxiv.org/abs/2512.23117 [11] K. Khrabrov et al., “Nabla2dft: A universal quantum chemistry dataset of drug-like molecules and a benchmark for neural network potentials,” in NeurIPS 2024 Datasets and Benchmarks Track, 2024. [Online]. Available: https://openreview.net/forum?id=ElUrNM9U8c [12] S. Ganscha et al., “The QCML dataset, quantum chemistry reference data from 33.5M DFT and 14.7B semi-empirical calculations,” Scientific Data, vol. 12, p. 406, 2025. [13] J. Hoja et al., “QM7-X, a comprehensive dataset of quantum-mechanical properties spanning the chemical space of small organic molecules,” Scientific Data, vol. 8, p. 43, 2021. [Online]. Available: https://www.nature.com/articles/s41597-021-00812-2 [14] M. Schreiner et al., “Transition1x - a dataset for building generalizable reactive machine learning potentials,” Scientific Data, vol. 9, p. 779, 2022. The folder "datasets_ADIOS2_format" contains the set of pre-processed datasets in Adaptable I/O System (ADIOS) format (https://www.exascaleproject.org/research-project/adios/) that have been used for the development and training of GFMs in this work. The "datasets_ADIOS2_format" directory contains 2 sub-directories, one for the version "v1" of the datasets and one for the version "v2" of the datasets. The version "v1" of the datasets provides values of the total energy as they are extracted from the original data as it was released by the respective institutions. The version "v2" of the datasets provides values of the energy that have been realigned. The realignment was performed by training a linear regression model that predicts the total energy as a function of the chemical composition of the atomistic structure, and then subtract such prediction from the original value of the total energy. Both folders "v1" and "v2" contain 16 sub-directories, each corresponding to an ADIOS2-formatted dataset The folder "DeepHyper-results" contains the configurational files and model's parameters for all the 186 HPO trials that were successfully completed by the scalable hyperparameter optimization (HPO) runs on Frontier. The content of the folder "DeepHyper-results" I structured as follows: 1) task-list.txt: list of mpnn name, jobid, and deephyper task id 2) gfm_${MPNN}_${JOBID}_0.${TASKID}: run directory with checkpoint files 3) gfm_${MPNN}: deephyper summary directory (*.csv) for each specific MPNN type 4) deephyper-experiment-${JOBID}: output and error logs for each job The file "deephyper-sorted.csv" contains the details of each HydraGNN model built and tested by HPO, obtained by merging the (*.csv) filed from each HPO run executed. Out of all the HPO trials, we selected 10 to continue the training of the respective HydraGNN models. Due to limited computational budget available in the LRN070 allocation we could not complete the training till convergence for all these 10 selected models. The folder "models" contains multiple sub-folders, one per each HydraGNN model trained. Each model sub-folder contains the parameters of each HydraGNN model, with multiple checkpoint-restarts. The list of sub-folders are as follows: 1) multidataset_hpo-BEST1-fp64 2) multidataset_hpo-BEST2-fp64 3) multidataset_hpo-BEST3-fp64 4) multidataset_hpo-BEST4-fp64 5) multidataset_hpo-BEST5-fp64 6) multidataset_hpo-BEST6-fp64 7) multidataset_hpo-BEST7-fp64 8) multidataset_hpo-BEST8-fp64 9) multidataset_hpo-BEST9-fp64 10) multidataset_hpo-BEST10-fp64 Within each one of these folders, additional auxiliary log files are provided with descriptions about how the training proceeded. The lead PaiNN-model is contained inside "multidataset_hpo-BEST6-fp64". The file "mlp_branch_weights" contains the parameters of the multi-layer perceptron (MLP) used to reconcile the predictions of the 16 output decoding heads of the HydragNN architectures. The MLP takes in input the chemical composition of the atomistic structure and predicts averaging weights to linearly mix the predictions of each output decoding head toward consolidating them into a single one. The folder "1.1billion-structure-inference" contains 1.1 billion atomistic structures randomly generated. Each structures is associated with energy and forces predicted with the lead-PaiNN model combined with the MLP model for reconciliation of the multi-branch predictions generated by the 16 output decoding heads. The folder "1.1billion-structure-inference" contains 9,300 (*.tar.gz) subdirectories, one per Frontier compute node used to execute the inference at exascale. Once uncompressed, each (*.tar.gz) subdirectory contains an ADIOS2 (*.bp) file container, where each atomistic structure is stored as a PyTorch-Geometric Data object. The file "export_dataset_environment_variables.sh" contains the environment variables that need to be set before running the HydraGNN code to reproduce the results provided in this dataset release. The code that can be used to load the ADIOS2 files, load HydraGNN models, and run inference is available at: https://github.com/ORNL/HydraGNN/releases/tag/v5.0

36 MATERIALS SCIENCE↗

DOE OSTI2025

Efficient Broadband Terahertz Generation by Above‐Band‐Gap Excitation of the Pyroelectric ZnSnN 2

Terahertz (THz) radiation is a powerful probe of low-energy excitations in all phases of matter. However, it remains a challenge to find materials that efficiently generate THz radiation in a broad range of frequencies following optical excitation. Here, we investigate a pyroelectric material, ZnSnN 2 , and find that its above-band-gap excitation results in the efficient formation of an ultrafast photocurrent generating THz radiation. The resulting THz electric field spans a frequency range from below 1 THz to above 30 THz. The results suggest that the photocurrent is primarily driven by an ultrafast pyroelectric effect where the photo-excited carriers screen the spontaneous electric polarization of ZnSnN 2 . Strong structural disorder reduces the photocarrier lifetime significantly and, thus, enables broadband operation. ZnSnN2 shows a similar THz-emitter performance as the best spintronic THz emitters regarding bandwidth and amplitude. The study unveils the large potential of pyroelectric materials as efficient and broadband THz emitters with built-in bias fields.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Selective sorption of oxygen and nitrous oxide by an electron donor-incorporated flexible coordination network

Incorporating strong electron donor functionality into flexible coordination networks is intriguing for sorption applications due to a built-in mechanism for electron-withdrawing guests. Here we report a 2D flexible porous coordination network, [Ni 2 (4,4'-bipyridine)(VTTF) 2 ]n(1) (where H 2 VTTF = 2,2;-[1,2-bis(4-benzoic acid)-1,2ethanediylidene]bis-1,3-benzodithiole), which exhibits large structural deformation from the as-synthesized or open phase (1α) into the closed phase (1β) after guest removal, as demonstrated by X-ray and electron diffraction. Interestingly, upon exposure to electron-withdrawing species, 1β reversibly undergoes guest accommodation transitions; 1α$\supset$O 2 (90 K) and 1α$\supset$N 2 O (185 K). Moreover, the 1β phase showed exclusive O 2 sorption over other gases (N 2 , Ar, and CO) at 120 K. The phase transformations between the 1α and 1β phases under these gases were carefully investigated by in-situ X-ray diffraction, in-situ spectroscopic studies, and DFT calculations, validating that the unusual sorption was attributed to the combination of flexible frameworks and VTTF (electron-donor) that induces strong interactions with electron-withdrawing species.

36 MATERIALS SCIENCE↗

DOE OSTI2019

The impact of thermoelectric leg geometries on thermal resistance and power output

Thermoelectric devices enable direct, solid-state conversion of heat to electricity and vice versa. Rather than designing the shape of thermoelectric units or legs to maximize this energy conversion, the cuboid shape of these legs has instead remained unchanged in large part because of limitations in the standard manufacturing process. However, the advent of additive manufacturing (a technique in which freeform geometries are built up layer-by-layer) offers the potential to create unique thermoelectric leg geometries designed to optimize device performance. This work explores this new realm of novel leg geometry by simulating the thermal and electrical performance of various leg geometries such as prismatic, hollow, and layered structures. The simulations are performed for two materials, a standard bismuth telluride material found in current commercial modules and a higher manganese silicide material proposed for low cost energy conversion in high-temperature applications. The results include the temperature gradient and electrical potential developed across individual thermoelectric legs as well as thermoelectric modules with 16 legs. Even simple hollow and layered leg geometries result in larger temperature gradients and higher output powers than the traditional cuboid structure. As a result, the clear dependence of thermal resistance and power output on leg geometry provides compelling motivation to explore additive manufacturing of thermoelectric devices.

30 DIRECT ENERGY CONVERSION↗

DOE OSTI2024

Validation of prediction capability of operating space for plasma initiation in MAST-U

DYON is a plasma initiation modelling code that solves the differential equation system of the full circuit equations (plasma current, active coil currents and eddy currents in full passive structures) and 0D global energy and particle balance equations (Kim 2022 Nucl. Fusion 62 126012). In order to test the capability of the full electromagnetic plasma initiation model to predict individual discharges in experiments and thus the operating space in the device, a dedicated experimental database was built in MAST-U by scanning the prefilled gas pressure p 0 and the induced loop voltage V loop . In the experimental operating space of p 0 and V loop the lower and the upper limits of p 0 are determined by the plasma breakdown failure and the plasma burn-through failure, respectively. The lower limit of V loop is determined by the plasma burn-through failure. By directly reading the control room data used in each discharge (i.e. currents in the solenoid, poloidal field coils, and toroidal field coils, p 0 , and gas puffing rate), the full electromagnetic DYON consistently predicted the failed breakdown, failed burn-through, and successful plasma initiation discharges in the experimental database, demonstrating its capability to predict the operating space for inductive plasma initiation. The Paschen curve calculated with the effective connection length in MAST-U indicates a much higher p 0 required for plasma breakdown than the experimental data, indicating that individual field line evaluation is necessary to calculate the quantitative requirements for Townsend breakdown. The demonstration in this paper shows that the full electromagnetic DYON could be a useful simulation tool to assess the feasibility of inductive plasma initiation and to optimise operating scenarios in future devices.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2024

Major impacts of widespread structural variation on sorghum

Genetic diversity is critical to crop breeding and improvement, and dissection of the genomic variation underlying agronomic traits can both assist breeding and give insight into basic biological mechanisms. Although recent genome analyses in plants reveal many structural variants (SVs), most current studies of crop genetic variation are dominated by single-nucleotide polymorphisms (SNPs). The extent of the impact of SVs on global trait variation, as well as their utility in genome-wide selection, is not yet understood. In this study, we built an SV data set based on whole-genome resequencing of diverse sorghum lines (n = 363), validated the correlation of photoperiod sensitivity and variety type, and identified SV hotspots underlying the divergent evolution of cellulosic and sweet sorghum. In addition, we showed the complementary contribution of SVs for heritability of traits related to sorghum adaptation. Importantly, inclusion of SV polymorphisms in association studies revealed genotype–phenotype associations not observed with SNPs alone. Three-way genome-wide association studies (GWAS) based on whole-genome SNP, SV, and integrated SNP + SV data sets showed substantial associations between SVs and sorghum traits. The addition of SVs to GWAS substantially increased heritability estimates for some traits, indicating their important contribution to functional allelic variation at the genome level. Our discovery of the widespread impacts of SVs on heritable gene expression variation could render a plausible mechanism for their disproportionate impact on phenotypic variation. This study expands our knowledge of SVs and emphasizes the extensive impacts of SVs on sorghum.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2017

PeleC [SWR-17-35]

PeleC is an adaptive-mesh compressible hydrodynamics code for reacting flows. It solves the compressible Navier-Stokes with multispecies transport in a block structured framework. The resulting algorithm is well suited for flows with localized resolution requirements and robust to discontinuities. User controllable refinement crieteria has the potential to result in extremely small numerical dissipation and dispersion, making this code appropriate for both research and applied usage. The code is built on the AMReX library which facilitates hierarchical parallelism and manages distributed memory parallism. PeleC algorithms are implemented to express shared memory parallelism.

Source record↗

DOE OSTI2013

Electronic Interfacing Between a Living Cell and a Nanodevice: A Bio-Nano Hybrid System

The primary goal of this program was to couple physical electronics with live cells to leverage the highly sophisticated functions of a biological system to ultimately create advanced functionality. The study was built on a unique self-assembled architecture of nanoparticles that exhibits transport properties that are sensitive to single-electron charge modulation. At room temperature, the energy of switching due to single-electron charge modulation was in the range of 4 to 100 kT. The structure invented in the principal investigator’s lab is a two-dimensional (2D) network of one-dimensional (1D) necklaces of 10 nm Au nanoparticles. The electron transport through the necklace network is regulated by quantum mechanical single-electron traps. As a result of the single electron traps, the all metal nanoparticle network array displays a conduction band gap. Fundamental studies on the transport properties of the network in air and water were studied to regulate the band gap by tailoring the network structure to demonstrate the first electrochemical single electron transistor operating in water. Cells were interfaced with the network to observe electrochemical activity in a cell during photosynthesis and single viral infection.

36 MATERIALS SCIENCE↗

DOE OSTI2017

Implications for the Origin of Early-type Dwarf Galaxies: A Detailed Look at the Isolated Rotating Early-type Dwarf Galaxy LEDA 2108986 (CG 611), Ramifications for the Fundamental Plane’s S{sub K}{sup 2} Kinematic Scaling, and the Spin–Ellipticity Diagram

Selected from a sample of nine, isolated, dwarf early-type galaxies (ETGs) with the same range of kinematic properties as dwarf ETGs in clusters, we use LEDA 2108986 (CG 611) to address the nature versus nurture debate regarding the formation of dwarf ETGs. The presence of faint disk structures and rotation within some cluster dwarf ETGs has often been heralded as evidence that they were once late-type spiral or dwarf irregular galaxies prior to experiencing a cluster-induced transformation into an ETG. However, CG 611 also contains significant stellar rotation (≈20 km s{sup −1}) over its inner half-light radius (R{sub e,maj}=0.71 kpc), and its stellar structure and kinematics resemble those of cluster ETGs. In addition to hosting a faint young nuclear spiral within a possible intermediate-scale stellar disk, CG 611 has accreted an intermediate-scale, counter-rotating gas disk. It is therefore apparent that dwarf ETGs can be built by accretion events, as opposed to disk-stripping scenarios. We go on to discuss how both dwarf and ordinary ETGs with intermediate-scale disks, whether under (de)construction or not, are not fully represented by the kinematic scaling S{sub 0.5}=√(0.5 V{sub rot}{sup 2}+σ{sup 2}), and we also introduce a modified spin–ellipticity diagram λ(R)–ϵ(R) with the potential to track galaxies with such disks.

79 ASTRONOMY AND ASTROPHYSICS↗

NASA NTRS1977

Two-dimensional oscillating airfoil test apparatus

A two dimensional oscillating airfoil test apparatus is presented as a method of measuring unsteady aerodynamic forces on an airfoil or rotor blade section. The oscillating airfoil test rig, which is being built for use in an 11 X 11-foot transonic wind tunnel (speed range M = 0.4 - 1.4), will allow determination of unsteady loadings and detailed pressure distributions on representative airfoil sections undergoing simulated pitching and flapping motions. The design details of the motion generating system and supporting structure are presented. This apparatus is now in the construction phase.

Gibson, F. L.↗

NASA NTRS1987

NAVSIM 2: A computer program for simulating aided-inertial navigation for aircraft

NAVSIM II, a computer program for analytical simulation of aided-inertial navigation for aircraft, is described. The description is supported by a discussion of the program's application to the design and analysis of aided-inertial navigation systems as well as instructions for utilizing the program and for modifying it to accommodate new models, constraints, algorithms and scenarios. NAVSIM II simulates an airborne inertial navigation system built around a strapped-down inertial measurement unit and aided in its function by GPS, Doppler radar, altimeter, airspeed, and position-fix measurements. The measurements are incorporated into the navigation estimate via a UD-form Kalman filter. The simulation was designed and implemented using structured programming techniques and with particular attention to user-friendly operation.

Bjorkman, William S.↗

NASA NTRS2008

The J-2X Upper Stage Engine: From Heritage to Hardware

NASA's Global Exploration Strategy requires safe, reliable, robust, efficient transportation to support sustainable operations from Earth to orbit and into the far reaches of the solar system. NASA selected the Ares I crew launch vehicle and the Ares V cargo launch vehicle to provide that transportation. Guiding principles in creating the architecture represented by the Ares vehicles were the maximum use of heritage hardware and legacy knowledge, particularly Space Shuttle assets, and commonality between the Ares vehicles where possible to streamline the hardware development approach and reduce programmatic, technical, and budget risks. The J-2X exemplifies those goals. It was selected by the Exploration Systems Architecture Study (ESAS) as the upper stage propulsion for the Ares I Upper Stage and the Ares V Earth Departure Stage (EDS). The J-2X is an evolved version ofthe historic J-2 engine that successfully powered the second stage of the Saturn I launch vehicle and the second and third stages of the Saturn V launch vehicle. The Constellation architecture, however, requires performance greater than its predecessor. The new architecture calls for larger payloads delivered to the Moon and demands greater loss of mission reliability and numerous other requirements associated with human rating that were not applied to the original J-2. As a result, the J-2X must operate at much higher temperatures, pressures, and flow rates than the heritage J-2, making it one of the highest performing gas generator cycle engines ever built, approaching the efficiency of more complex stage combustion engines. Development is focused on early risk mitigation, component and subassembly test, and engine system test. The development plans include testing engine components, including the subscale injector, main igniter, powerpack assembly (turbopumps, gas generator and associated ducting and structural mounts), full-scale gas generator, valves, and control software with hardware-in-the-loop. Testing expanded in 2007, accompanied by the refinement of the design through several key milestones. This paper discusses those 2007 tests and milestones, as well as updates key developments in 2008.

Byrd, THomas↗

NASA NTRS2011

Polarization Compensation of Fresnel Aberrations in Telescopes

Large aperture space telescopes are built with low F# s to accommodate the mechanical constraints of launch vehicles and to reduce resonance frequencies of the on-orbit system. Inherent with these low F# s is Fresnel polarization which affects image quality. We present the design and modeling of a nano-structure consisting of birefringent layers to control polarization and increase contrast. Analysis shows a device that functions across a 400nm bandwidth tunable from 300nm to 1200nm. This Fresnel compensator device has a cross leakage of less than 0.001 retardance.

Clark, Natalie↗

DOE OSTI2017

PELEC

Source record↗

DOE OSTI2016

Linker Installation: Engineering Pore Environment with Precisely Placed Functionalities in Zirconium MOFs

Precise placement of multiple functional groups in a highly ordered metal–organic framework (MOF) platform allows the tailoring of the pore environment, which is required for advanced applications. To realize this, we present a comprehensive study on the linker installation method, in which a stable MOF with coordinatively unsaturated Zr 6 clusters was employed and linkers bearing different functional groups were postsynthetically installed. Specifically, a Zr-MOF with inherent missing linker sites, namely, PCN-700, was initially constructed under kinetic control. Twelve linkers with different substituents were then designed to study their effect on MOF formation kinetics and therefore resulting MOF structures. Guided by the geometrical analysis, linkers with different lengths were installed into a parent PCN-700, giving rise to 11 new MOFs and each bearing up to three different functional groups in predefined positions. Systematic variation of the pore volume and decoration of pore environment were realized by linker installation, which resulted in synergistic effects including an enhancement of H2 adsorption capacities of up to 57%. In addition, a size-selective catalytic system for aerobic alcohol oxidation reaction is built in PCN-700 through linker installation, which shows high activity and tunable size selectivity. Altogether, these results exemplify the capability of the linker installation method in the pore environment engineering of stable MOFs with multiple functional groups, giving an unparalleled level of control.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗