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DOE OSTI2022

Superatomic chemistry

Superatoms are atomic clusters with tailored size and composition that mimic the chemistry of atoms in the periodic table. However, unlike the atoms whose chemistry is governed by their valence electron orbitals, the chemistry of superatoms is governed by their highest occupied molecular orbitals. In addition, due to their large size and non-spherical geometry, superatoms can promote unusual reactions and serve as the building blocks of cluster assembled materials with properties very different from conventional materials. This perspective highlights the unique role of superatoms in chemical and material sciences by focusing on superhalogens, which not only possess electron affinities larger than those of halogens but also can be stable when multiply charged. We discuss how these unique features of superhalogens enable noble gas atoms like argon to form chemical bonds at room temperature and zinc to exhibit an oxidation state of +3. Here, the advantages of using superhalogens in the synthesis of water-resistant materials for solar cells, halogen-free electrolytes for solid-state batteries, and multiferroic materials are also discussed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Astronomical Spectroscopy with Skipper CCDs: First Results from a Skipper CCD Focal Plane Prototype at SIFS

We present the first on-sky results from an ultra-low-readout-noise Skipper CCD focal plane prototype for the SOAR Integral Field Spectrograph (SIFS). The Skipper CCD focal plane consists of four 6k x 1k, 15 $\mu$m pixel, fully-depleted, p-channel devices that have been thinned to ~250 $\mu$m, backside processed, and treated with an anti-reflective coating. These Skipper CCDs were configured for astronomical spectroscopy, i.e., single-sample readout noise < 4.3 e- rms/pixel, the ability to achieve multi-sample readout noise $\ll$ 1 e- rms/pixel, full-well capacities ~40,000-65,000 e-, low dark current and charge transfer inefficiency (~2 x 10$^{-4}$ e-/pixel/s and 3.44 x 10$^{-7}$, respectively), and an absolute quantum efficiency of $\gtrsim$ 80% between 450 nm and 980 nm ($\gtrsim$ 90% between 600 nm and 900 nm). We optimized the readout sequence timing to achieve sub-electron noise (~0.5 e- rms/pixel) in a region of 2k x 4k pixels and photon-counting noise (~0.22 e- rms/pixel) in a region of 220 x 4k pixels, each with a readout time of $\lesssim$ 17 min. We observed two quasars (HB89 1159+123 and QSO J1621-0042) at redshift z ~ 3.5, two high-redshift galaxy clusters (CL J1001+0220 and SPT-CL J2040-4451), an emission line galaxy at z = 0.3239, a candidate member star of the Bo\"{o}tes II ultra-faint dwarf galaxy, and five CALSPEC spectrophotometric standard stars (HD074000, HD60753, HD106252, HD101452, HD200654). We present charge-quantized, photon-counting observations of the quasar HB89 1159+123 and show the detector sensitivity increase for faint spectral features. We demonstrate signal-to-noise performance improvements for SIFS observations in the low-background, readout-noise-dominated regime. We outline scientific studies that will leverage the SIFS-Skipper CCD data and new detector architectures that utilize the Skipper floating gate amplifier with faster readout times.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2024

Mechanisms and site requirements for NO and NH 3 oxidation on Cu/SSZ-13

Two series of Cu/SSZ-13 catalysts were synthesized via aqueous solution and solid-state ion exchange using SSZ-13 supports of varying Si/Al ratios. The isolated and multinuclear Cu content of these catalysts were determined by H 2 temperature programmed reduction (H 2 -TPR). Multinuclear Cu in these catalysts, including in situ Cu- dimers formed from ZCu II OH coupling and permanent CuO clusters, are active species for dry NO oxidation. NH 3 oxidation on these catalysts follows an internal SCR (i-SCR) mechanism, i.e., a portion of NH 3 is first oxidized to NO, then NO is selectively reduced by the remaining NH 3 to N 2 . NH 3 oxidation displays distinct kinetic behavior below ~300 °C and above ~400 °C. At low temperature the results indicate that NH 3 -solvated mobile Cu-ions are the active centers. CuO clusters, when present, also contribute to the low temperature activity by catalyzing NH 3 oxidation to NO. At high temperature, in situ Cu-dimers and CuO clusters catalyze NH 3 oxidation to NO, and isolated Cu-ions catalyze SCR to realize the cascade turnovers. For both NO and NH 3 oxidation, Cu-dimers balanced by framework charges of close proximity appear to be more active than Cu-dimers balanced by distant framework charges. However, the former Cu-dimers are less stable than the latter and tend to split into monomers in the presence of vicinal Brønsted acid sites. Via density functional theory (DFT) calculations, the i-SCR mechanism for low temperature NH 3 oxidation, i.e., the energetic favorability for the involvement of the NO intermediate, is justified. Furthermore, the DFT results also agree with experimental data that the formation of Cu-dimers from ZCu II OH dimerization is essential for NH 3 oxidation at high temperature.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2026

A Transferable Force Field for Simulating Adsorption in Metal–Organic Frameworks with Open Metal Sites Based on the 12–6–4 Lennard-Jones Potential

Metal−organic frameworks (MOFs) that contain coordinatively unsaturated open metal sites (OMSs) provide strong host− guest interactions, making them promising sorbents for low-concentration gas adsorption applications such as direct air capture and atmospheric water harvesting. However, accurately modeling host−guest interactions involving OMSs remains challenging for classical force fields (FFs) based on the 12−6 Lennard−Jones (LJ) potential, as the polarization effect of the guest molecule induced by the positively charged OMS is not considered. Here, we introduce an FF based on the 12−6−4 LJ potential, which incorporates charge−induced dipole interactions and is parametrized against a diverse set of host−guest potential energy surfaces (PESs) obtained from density functional theory (DFT). The resulting FF, trained on a generic trimetallic cluster, performs well in both host−guest binding energetics and gas adsorption isotherms across different OMS-containing MOFs, including MOF-74 series and Cu-BTC. These results highlight the excellent transferability of our approach and its potential to enhance the accuracy and robustness of high-throughput MOF discovery workflows, particularly for gas adsorption and separation in large and diverse MOF databases.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Deployment of ADTimePix3 areaDetector Driver at Neutron and X-ray User Facilities

TimePix3 is a 65k hybrid pixel readout chip with simultaneous Time-of-Arrival (ToA) and Time-over-Threshold (ToT) recording in each pixel*. The chip operates without a trigger signal with a sparse readout where only pixels containing events are read out. The flexible architecture allows 40 MHits/s/cm² readout throughput, using simultaneous readout and acquisition by sharing readout logic with transport logic of superpixel matrix formed using 2x4 structure. The chip ToA records 1.5625 ns time resolution. The X-ray and charged particle events are counted directly. However, indirect neutron counts use 6Li fission in a scintillator matrix, such as ZnS(Ag). The fission space-charge region is limited to 5-9 um. A photon from scintillator material excites a photocathode electron, which is further multiplied in dual-stack MCP. The neutron count event is a cluster of electron events at the chip. We report on the EPICS areaDetector** ADTimePix3 driver that controls Serval*** using json commands. The driver directs data to storage and to a real-time processing pipeline and configures the chip. The time-stamped data are stored in raw .tpx3 file format and passed through a socket where the clustering software identifies individual neutron events. The conventional 2D images are available as images for each exposure frame, and a preview is useful for sample alignment. The areaDetector driver allows integration of time-enhanced capabilities of this detector into SNS beamlines controls and unprecedented time resolution.

Gofron, Kaz↗

DOE OSTI2021

Understanding the electron-water interaction at the molecular level: Integrating theory and experiment in the cluster regime

In this final technical report, we summarize our major accomplishments resulting from a combined experimental-theoretical approach that exploits the unique properties of molecular clusters to elucidate how local interactions at the molecular level drive the macroscopic behavior of materials and chemical transformations in liquids. The specific targets for our efforts have need to elucidate how charged entities are accommodated by hydrogen-bonding networks and to establish how the behavior of room temperature ionic liquids can be tailored for specific chemical applications. Because of their central importance in aqueous electrolyte chemistry, we have placed particular emphasis understanding the accommodation of excess electrons and protons by water. These surprisingly complex fundamental electrical charges play a fundamental role in a wide range of chemical and biological processes, and yet even a qualitative picture of their speciation in water and at the air-water interface has proven elusive. The main experimental diagnostic in our approach is to measure and analyze vibrational spectra of temperature and composition controlled molecular aggregates that isolate and amplify the spectral markers for local interactions that are often obscured in measurement on bulk or interfacial water. Our combined experimental-theoretical program has led to a greatly enhanced understanding of the nature of excess electrons and protons in water and in the process developed new and powerful methods of chemical analysis that are currently in use across the chemical sciences.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRSDate not supplied

NAIRAS Model Updates and Improvements to the Prediction of the Ionizing Radiation Environment from the Earth's Surface to Geospace

- NAIRAS Model Description - Nowcast of Aerospace Ionizing RAdiation System (NAIRAS) Model - Running in real-time on LaRC computer cluster since 2011, results hosted on Space Environment Technologies server/website - Running in real-time at CCMC since 2020 - Key Model Features - Global ionizing radiation environment model - Physics-based HZETRN (High Charge (Z) and Energy TRaNsport) code - Real-time inclusion of solar energetic particle (SEP) radiation - Real-time solar-magnetospheric effects on radiation (cutoff model by Kress et al. [2004, 2010]) - New/Current Model Development - Improved SEP dose nowcast and forecast - Extend to low-Earth orbit (LEO) environment - Single-Event Effects (SEE) radiation risk assessment quantities - Run-on-Request (RoR) @ CCMC

Christopher J. Mertens↗

NASA NTRS2005

Asymmetric Electrostatic Radiation Shielding for Spacecraft

A paper describes the types, sources, and adverse effects of energetic-particle radiation in interplanetary space, and explores a concept of using asymmetric electrostatic shielding to reduce the amount of such radiation impinging on spacecraft. Typically, such shielding would include a system of multiple inflatable, electrically conductive spheres deployed in clusters in the vicinity of a spacecraft on lightweight structures that would maintain the spheres in a predetermined multipole geometry. High-voltage generators would maintain the spheres at potential differences chosen in conjunction with the multipole geometry so that the resulting multipole field would gradually divert approaching energetic atomic nuclei from a central region occupied by the spacecraft. The spheres nearest the center would be the most positive, so as to repel the positively charged impinging nuclei from the center. At the same time, the monopole potential of the overall spacecraft-and-shielding system would be made negative so as to repel thermal electrons. The paper presents results of computational simulations of energetic-particle trajectories and shield efficiency for a trial system of 21 spheres arranged in three clusters in an overall linear quadrupole configuration. Further development would be necessary to make this shielding concept practical.

Metzger, Philip T.↗

DOE OSTI2024

Astronomical Spectroscopy with Skipper CCDs: First Results from a Skipper CCD Focal Plane Prototype at SIFS

We present the first on-sky results from an ultra-low-readout-noise Skipper CCD focal plane prototype for the SOAR Integral Field Spectrograph (SIFS). The Skipper CCD focal plane consists of four 6k $\times$ 1k, 15 $\mu$m pixel, fully-depleted, $p$-channel devices that have been thinned to $\sim$250 $\mu$m, backside processed, and treated with an anti-reflective coating. These Skipper CCDs were configured for astronomical spectroscopy, i.e., a single-sample readout noise $< 4.3$\,e$^-$\,rms/pixel, the ability to achieve multi-sample readout noise $\ll 1\,$e$^-$\,rms/pix, full-well capacities $\sim$40,000--65,000 e$^-$, low dark current and charge transfer inefficiency ($\sim 2$ $\times$ $10^{-4}$ e$^-$/pixel/s and 3.44 $\times$ $10^{-7}$, respectively), and an absolute quantum efficiency of $\gtrsim 80\%$ between 450\,nm and 980\,nm ($\gtrsim 90\%$ between 600\,nm and 900\,nm). We optimize the readout sequence timing to achieve sub-electron noise ($\sim 0.5$\,e$^-$\,rms/pix) and photon-counting ($\sim 0.22$\,e$^-$\,rms/pix) readout noise over an area of 2k $\times$ 4k and 110 $\times$ 4k pixels, respectively in a readout time of $\lesssim 17$min. We observed two Lyman-$\alpha$ emitting quasars (HB89\,1159$+$123 and QSO\,J1621$–$0042) at redshift $z \sim 3.5$, two moderate redshift galaxy clusters (CL\,J1001$+$0220 and SPT-CL\,J2040$-$4451), an emission line galaxy at $z = 0.3239$, a candidate member star of the Bo\"{o}tes~II ultra-faint dwarf galaxy, and five CALSPEC spectrophotometric standard stars (HD074000, HD60753, HD106252, HD101452, HD200654). We present charge-quantized, photon-counting observation of the quasar HB89\,1159$+$123 and show the detector sensitivity increase for faint spectral features. We demonstrate signal-to-noise performance improvement for SIFS for observations in the low-background, readout-noise-dominated regime. We outline preliminary scientific studies that will leverage the SIFS-Skipper CCD data to derive new cosmological measurements in the context of dark matter and galaxy evolution.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2025

Superatoms as Superior Catalysts: ZrO versus Pd

Abstract Single‐atom catalysts are the focus of studies for over a decade due to their enhanced reactivity at smaller sizes. However, they have limitations as they offer only one active site, which may not be sufficient for reactions requiring the co‐adsorption of multiple reactants. Additionally, atoms can migrate on a substrate and coalesce, resulting in decreased reactivity. Here, an alternate path, a single‐superatom catalyst is provided. Superatoms are clusters of atoms that mimic the chemistry of atoms even if they do not contain a single atom whose chemistry they mimic. Motivated by an experimental paper on the photoelectron‐spectroscopy of negatively charged ions where ZrO is found to mimic properties of a Pd atom, first the reaction of Pd and ZrO with small molecules in the gas‐phase is studied and found that ZrO not only mimics the chemistry of Pd, but is able to activate these molecules more strongly than Pd. A detailed first‐principles study of CO 2 reduction (CO 2 ‐RR) and hydrogen evolution reactions (HER) on Pd and ZrO supported on graphene, Au(111), and Cu(111) surfaces shows that superatoms are indeed superior catalysts. The ability to design numerous superatoms by varying size and composition offers a promising new paradigm for catalyst design and synthesis.

Chemistry↗

DOE OSTI2024

Benchmarking the exponential ansatz for the Holstein model

Polarons are quasiparticles formed as a result of lattice distortions induced by charge carriers. The single-electron Holstein model captures the fundamentals of single polaron physics. We examine the power of the exponential ansatz for the polaron ground-state wavefunction in its coupled cluster, canonical transformation, and (canonically transformed) perturbative variants across the parameter space of the Holstein model. Our benchmark serves to guide future developments of polaron wavefunctions beyond the single-electron Holstein model.

Chemistry↗

DOE OSTI2023

AdenPredictor: accurate prediction of the adenylation domain specificity of nonribosomal peptide biosynthetic gene clusters in microbial genomes

Microbial natural products represent a major source of bioactive compounds for drug discovery. Among these molecules, nonribosomal peptides (NRPs) represent a diverse class that include antibiotics, immunosuppressants, anticancer agents, toxins, siderophores, pigments, and cytostatics. The discovery of novel NRPs remains a laborious process because many NRPs consist of nonstandard amino acids that are assembled by nonribosomal peptide synthetases (NRPSs). Adenylation domains (A-domains) in NRPSs are responsible for selection and activation of monomers appearing in NRPs. During the past decade, several support vector machine-based algorithms have been developed for predicting the specificity of the monomers present in NRPs. These algorithms utilize physiochemical features of the amino acids present in the A-domains of NRPSs. In this article, we benchmarked the performance of various machine learning algorithms and features for predicting specificities of NRPSs and we showed that the extra trees model paired with one-hot encoding features outperforms the existing approaches. Moreover, we show that unsupervised clustering of 453560 A-domains reveals many clusters that correspond to potentially novel amino acids. While it is challenging to predict the chemical structure of these amino acids, we developed novel techniques to predict their various properties, including polarity, hydrophobicity, charge, and presence of aromatic rings, carboxyl, and hydroxyl groups.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2021

Nonequilibrium information entropy approach to ternary fission of actinides

Ternary fission of actinides probes the state of the nucleus at scission. Light clusters are produced in space and time very close to the scission point. Within the nonequilibrium statistical operator method, a generalized Gibbs distribution is constructed from the information given by the observed yields of isotopes. Using this relevant statistical operator, yields are calculated taking excited states and continuum correlations into account, in accordance with the virial expansion of the equation of state. Furthermore, clusters with mass number A≤10 are well described using the nonequilibrium generalizations of temperature and chemical potentials. Improving the virial expansion, in-medium effects may become of importance in determining the contribution of weakly bound states and continuum correlations to the intrinsic partition function. Yields of larger clusters, which fail to reach this quasiequilibrium form of the relevant distribution, are described by nucleation kinetics, and a saddle-to-scission relaxation time of about 7000 fm/c is inferred. Light-charged particle emission, described by reaction kinetics and virial expansions, may therefore be regarded as a very important tool to probe the nonequilibrium time evolution of actinide nuclei during fission.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

NASA NTRS2019

Secondary Ion Mass Spectroscopy

Secondary Ion mass Spectroscopy (SIMS), as the name suggests, involves characterizing metallic and other materials trough the spectroscopic analysis of secondary ions emanating from the surface of the material to be characterized by the impact of the high energy primary ions. The primary ion source including the choice of its gun, voltage and current can be selected and used depending on the purpose of the analysis. In most instruments more than one primary ion gun is lined up to the sample stage and can be activated with selected accelerating parameters (voltage and beam intensity). The impingement of primary ions on to the sample surface generates positive, negative or neutral ions, electrons, atoms and atomic clusters. Majority of these sample fragments being neutral, could not be utilized as such fragments cannot be manipulated through the use of electromagnetic or electrostatic lenses. Secondary ions that are positively or negatively charged possess large variation in velocity, charge, and mass. These ionic fragments eventually travel through a system of several lenses in very high vacuum to reach detector/counter. Relative amounts of alloying elements or impurities in an alloy can be calculated from the counts of related ions accumulated in the detector/counter.

Panda, Binayak↗

DOE OSTI2024

Smart Pixels: In-pixel AI for on-sensor data filtering

We present a smart pixel prototype readout integrated circuit (ROIC) designed in CMOS 28 nm bulk process, with in-pixel implementation of an artificial intelligence (AI) / machine learning (ML) based data filtering algorithm designed as proof-of-principle for a Phase III upgrade at the Large Hadron Collider (LHC) pixel detector. The first version of the ROIC consists of two matrices of 256 smart pixels, each 25$\times$25 $\mu$m$^2$ in size. Each pixel consists of a charge-sensitive preamplifier with leakage current compensation and three auto-zero comparators for a 2-bit flash-type ADC. The frontend is capable of synchronously digitizing the sensor charge within 25 ns. Measurement results show an equivalent noise charge (ENC) of $\sim$30e$^-$ and a total dispersion of $\sim$100e$^-$ The second version of the ROIC uses a fully connected two-layer neural network (NN) to process information from a cluster of 256 pixels to determine if the pattern corresponds to highly desirable high-momentum particle tracks for selection and readout. The digital NN is embedded in-between analog signal processing regions of the 256 pixels without increasing the pixel size and is implemented as fully combinatorial digital logic to minimize power consumption and eliminate clock distribution, and is active only in the presence of an input signal. The total power consumption of the neural network is $\sim$ 300 $\mu$W. The NN performs momentum classification based on the generated cluster patterns and even with a modest momentum threshold, it is capable of 54.4% - 75.4% total data rejection, opening the possibility of using the pixel information at 40MHz for the trigger. The total power consumption of analog and digital functions per pixel is $\sim$ 6 $\mu$W per pixel, which corresponds to $\sim$ 1 W/cm$^2$ staying within the experimental constraints.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2025

Steric Modulation of Protein‐Mediated Nanoparticle Assembly: Controlling Cluster Size, Polydispersity, and FRET Responses by Rebalancing Short‐ and Long‐Range Interactions

Understanding and manipulating protein-nanoparticle interactions is of broad interest to fields ranging from nanomedicine to the biological fabrication of functional hierarchical materials. This study investigates how steric forces introduced by a pegylated derivative of superfolder green fluorescent protein (sfGFP) that is monofunctional for silica binding modulate the delicate interplay of long-range (electrostatic and van der Waals) and short-range (protein-mediated) interactions in pH-responsive silica nanoparticle (SiNP) assembly by bifunctional silica-binding sfGFP. Increasing the length of the PEG segment and pre-incubating SiNPs with increasing concentrations of pegylated proteins enables precise control over cluster size within the 800–1450 nm range with a sixfold decrease in polydispersity index to a remarkable 0.1 endpoint. Weakening short-range attractive interactions via mutagenesis extends this control to clusters in the 50–250 nm range and reveals that the Förster resonance energy transfer (FRET) efficiency of clusters scales linearly with cluster diameter below 230 nm but increases only by 15% as clusters grow to 1450 nm. Furthermore, these findings enable the development of a system that provides an optical readout to dynamic changes in solution conditions enacted by a combination of pH adjustment and ion charge screening.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

NASA NTRS1977

Ionization induced damage in crystalline silicon

Close examination of the interaction of the energetic knock-on atoms with the local lattice environment reveals a damage mechanism which does satisfy the experimental data on proton irradiation of silicon. A proton-atom interaction with high energy transfer is considered where the proton path is delineated by a trail of ionization, and the silicon ion path is characterized by much heavier ionization terminating in a dense displacement cluster. At collision, many of the silicon electrons are stripped off, and the resulting energetic ion subsequently loses energy rapidly by Coulomb interaction with bound electrons. The rate of energy loss depends on the charge state and velocity of the knock-on ion. For ion energies in excess of 1 MeV, the intensity of ionization is sufficient to permit lattice atoms, stripped of their binding electrons, to reorient randomly before having an opportunity to recombine with electrons and re-establish the lattice. The path of a knock-on ion thus becomes a thin cylinder of amorphous material within the crystal. Amorphous silicon has a Fermi level closer to mid-band than does single crystal silicon, and a strong field therefore, results around this damaged region. The field produces a large depletion region, representing a very large capture cross section for minority carriers.

Meulenberg, A., Jr.↗

NASA NTRS1987

Four-shooter - A large format charge-coupled device camera for the Hale telescope

The Hale telescope has employed an astronomical camera using four 800x800 CCDs in an optical arrangement that allows the imaging of a contiguous 1600-pixel-square region of the sky; reimaging optics are then used to yield a scale of 0.33 arcsec/pixel. Optical coatings are incorporated to yield a throughput at peak efficiency of nearly 50 percent, including telescope losses. This camera can be used in a scanning mode, in which the telescope tracking rate is offset and the charge is clocked in the chips in such a way that the charge image remains aligned with the optical image. Attention is given to the results of a survey for high-redshift quasars using this equipment, which has produced images for the most distant galaxy clusters yet discovered.

Gunn, James E.↗