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DOE OSTI2018

Key Role of Internal Ocean Dynamics in Atlantic Multidecadal Variability During the Last Half Century

Abstract This study presents multiple lines of evidence from observations and model simulations that support a key role for ocean dynamics, rather than external forcings, in Atlantic multidecadal variability (AMV) during the last half century. Observed AMV fingerprints considered here include the low‐frequency spatiotemporal evolution of sea surface temperature, surface heat fluxes, and deep ocean hydrography. While largely absent in the forced response of a large ensemble historical simulations (LENSs), these fingerprints are clearly discernible in a long control simulation where the variability is purely internal. Further evidence derives from initialized decadal prediction simulations, which exhibit much higher skill at predicting the observed AMV of the past 50 years than LENS. The high correlation between the observed AMV and the externally forced version derived from LENS, which has been invoked as evidence for externally driven AMV, is shown to be largely an artifact of concurrent warming since the 1990s.

Kim, Who M.↗

DOE OSTI2026

Dynamically tunable membrane metasurfaces for infrared spectroscopy and strong light-matter interactions

Mid-infrared spectroscopy enables biochemical sensing by identifying vibrational molecular fingerprints, but it faces limitations in instrumentation portability and analytical sensitivity. Optical metasurfaces with strong mid-infrared photonic resonances provide an attractive solution towards on-chip spectrometry and sensitive molecular detection, yet their static nature hinders their anticipated impact. Here, we introduce and demonstrate dynamically tunable silicon membrane metasurfaces exhibiting high-Q transmissive resonances in the fingerprint region. By harnessing silicon’s thermo-optical properties, we achieve continuous modulation of coupling-induced transparency (CIT) modes that emerge upon the interference of quasi-bound states in the continuum (q-BICs) and surface lattice modes (SLMs). We measure a spectral tuning rate of 0.06 cm −1 K −1 by continuously sweeping the sharp CIT resonances over a 23.5 cm −1 spectral range across a temperature range of 300–700 K. In the current proof‑of‑concept implementation, the dynamic transmission control enables non-contact chemical analysis of polymer films by detecting characteristic absorption bands of polystyrene (1450 and 1492 cm −1 ) and poly(methyl methacrylate) (1730 cm −1 ) without requiring conventional spectrometers. When analyte molecules fill the metasurface-generated photonic cavities, we demonstrate vibrational strong coupling between the poly(methyl methacrylate)’s carbonyl band and the CIT mode, manifested in a Rabi splitting of ~43 cm −1 . Our results establish a new photonic platform that unites spectral precision, strong field enhancement, and reconfigurability, offering diverse potential for compact mid-infrared spectroscopy, molecular sensing, and programmable polaritonic photonics.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2023

Two excited-state datasets for quantum chemical UV-vis spectra of organic molecules

Abstract We present two open-source datasets that provide time-dependent density-functional tight-binding (TD-DFTB) electronic excitation spectra of organic molecules. These datasets represent predictions of UV-vis absorption spectra performed on optimized geometries of the molecules in their electronic ground state. The GDB-9-Ex dataset contains a subset of 96,766 organic molecules from the original open-source GDB-9 dataset. The ORNL_AISD-Ex dataset consists of 10,502,904 organic molecules that contain between 5 and 71 non-hydrogen atoms. The data reveals the close correlation between the magnitude of the gaps between the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO), and the excitation energy of the lowest singlet excited state energies quantitatively. The chemical variability of the large number of molecules was examined with a topological fingerprint estimation based on extended-connectivity fingerprints (ECFPs) followed by uniform manifold approximation and projection (UMAP) for dimension reduction. Both datasets were generated using the DFTB+ software on the “Andes” cluster of the Oak Ridge Leadership Computing Facility (OLCF).

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2013

Metrics for measuring distances in configuration spaces

In order to characterize molecular structures we introduce configurational fingerprint vectors which are counterparts of quantities used experimentally to identify structures. The Euclidean distance between the configurational fingerprint vectors satisfies the properties of a metric and can therefore safely be used to measure dissimilarities between configurations in the high dimensional configuration space. In particular we show that these metrics are a perfect and computationally cheap replacement for the root-mean-square distance (RMSD) when one has to decide whether two noise contaminated configurations are identical or not. We introduce a Monte Carlo approach to obtain the global minimum of the RMSD between configurations, which is obtained from a global minimization over all translations, rotations, and permutations of atomic indices.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2014

Probing the antisymmetric Fano interference assisted by a Majorana fermion

As the Fano effect is an interference phenomenon where tunneling paths compete for the electronic transport, it becomes a probe to catch fingerprints of Majorana fermions lying on condensed matter systems. In this work, we benefit of this mechanism by proposing as a route for that an Aharonov-Bohm-like interferometer composed by two quantum dots, being one of them coupled to a Majorana bound state, which is attached to one of the edges of a semi-infinite Kitaev wire within the topological phase. By changing the Fermi energy of the leads and the symmetric detuning of the levels for the dots, we show that opposing Fano regimes result in a transmittance characterized by distinct conducting and insulating regions, which are fingerprints of an isolated Majorana quasiparticle. Furthermore, we show that the maximum fluctuation of the transmittance as a function of the detuning is half for a semi-infinite wire, while it corresponds to the unity for a finite system. The setup proposed here constitutes an alternative experimental tool to detect Majorana excitations.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2015

Permutation-invariant distance between atomic configurations

We present a permutation-invariant distance between atomic configurations, defined through a functional representation of atomic positions. This distance enables us to directly compare different atomic environments with an arbitrary number of particles, without going through a space of reduced dimensionality (i.e., fingerprints) as an intermediate step. Moreover, this distance is naturally invariant through permutations of atoms, avoiding the time consuming associated minimization required by other common criteria (like the root mean square distance). Finally, the invariance through global rotations is accounted for by a minimization procedure in the space of rotations solved by Monte Carlo simulated annealing. A formal framework is also introduced, showing that the distance we propose verifies the property of a metric on the space of atomic configurations. Two examples of applications are proposed. The first one consists in evaluating faithfulness of some fingerprints (or descriptors), i.e., their capacity to represent the structural information of a configuration. The second application concerns structural analysis, where our distance proves to be efficient in discriminating different local structures and even classifying their degree of similarity.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2016

Probing biolabels for high throughput biosensing via synchrotron radiation SEIRA technique

Bio-diagnostic assays of high complexity rely on nanoscaled assay recognition elements that can provide unique selectivity and design-enhanced sensitivity features. High throughput performance requires the simultaneous detection of various analytes combined with appropriate bioassay components. Nanoparticle induced sensitivity enhancement, and subsequent multiplexed capability Surface-Enhanced InfraRed Absorption (SEIRA) assay formats are fitting well these purposes. SEIRA constitutes an ideal platform to isolate the vibrational signatures of targeted bioassay and active molecules. The potential of several targeted biolabels, here fluorophore-labeled antibody conjugates, chemisorbed onto low-cost biocompatible gold nano-aggregates substrates have been explored for their use in assay platforms. Dried films were analyzed by synchrotron radiation based FTIR/SEIRA spectro-microscopy and the resulting complex hyperspectral datasets were submitted to automated statistical analysis, namely Principal Components Analysis (PCA). The relationships between molecular fingerprints were put in evidence to highlight their spectral discrimination capabilities. We demonstrate that robust spectral encoding via SEIRA fingerprints opens up new opportunities for fast, reliable and multiplexed high-end screening not only in biodiagnostics but also in vitro biochemical imaging.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

DOE OSTI2021

Nanoindentation-Enhanced Tip-Enhanced Raman Spectroscopy

We combine nanoindentation, herein achieved using atomic force microscopy (AFM)-based pulsed-force lithography, with tip-enhanced Raman spectroscopy (TERS) and imaging. Our approach entails indentation and multimodal characterization of otherwise flat Au substrates, followed by chemical functionalization and TERS spectral imaging of the indented nanostructures. We find that the resulting structures, which vary in shape and size depending on the tip used to produce them, may sustain nano-confined and significantly enhanced local fields. We take advantage of the latter and illustrate TERS-based ultrasensitive detection/chemical fingerprinting as well as chemical reaction imaging – all using a single platform for nano-lithography, topographic imaging, hyperspectral dark field optical microscopy, and TERS.

Wang, Chih-Feng↗

DOE OSTI2019

Quantifying stochastic uncertainty in detection time of human-caused climate signals

Significance Climate observations comprise one sequence of natural internal variability and the response to external forcings. Large initial condition ensembles (LEs) performed with a single climate model provide many different sequences of internal variability and forced response. LEs allow analysts to quantify random uncertainty in the time required to detect forced “fingerprint” patterns. For tropospheric temperature, the consistency between fingerprint detection times in satellite data and in 2 different LEs depends primarily on the size of the simulated warming in response to greenhouse gas increases and the simulated cooling caused by anthropogenic aerosols. Consistency is closest for a model with high sensitivity and large aerosol-driven cooling. Assessing whether this result is physically reasonable will require reducing currently large aerosol forcing uncertainties.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2020

Switchgrass Rhizosphere Metabolite Chemistry Driven by Nitrogen Availability

Plants and soil microorganisms interact closely in the rhizosphere where plants may exchange carbon (C) for functional benefits from the microbial community. For example, the bioenergy crop, switchgrass (Panicum virgatum) is thought to exchange root-exuded C for nitrogen (N) fixed by diazotrophs (free-living N-fixers). However, this interaction is not well characterized and it is not known how or if switchgrass responds to diazotrophs or their activity. To explore this question, we assessed rhizosphere metabolite chemistry of switchgrass grown in a hydroponic system under two N levels and under inoculated or uninoculated conditions. Plants were grown with the inoculum Azotobacter vinelandii DJ for 3 days before harvest. We found switchgrass root exudate chemistry to be driven by N availability. Total metabolite concentrations were generally greater under high N versus low N and unaffected by inoculation. Examination of rhizosphere chemical fingerprints indicates metabolite chemistry was also driven strongly by N availability with a greater relative abundance of carbohydrates under high N and greater relative abundance of organic acids under low N. We also found evidence of changes in rhizosphere chemical fingerprints by inoculation treatment. However, we found little evidence of N treatment and inoculation interaction effects that suggests this response is not directly mediated by N availability.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2016

Rotational band structure in Mg 32

There is significant evidence supporting the existence of deformed ground states within the neutron-rich N ≈ 20 neon, sodium, and magnesium isotopes that make up what is commonly called the “island of inversion.” However, the rotational band structures, which are a characteristic fingerprint of a rigid nonspherical shape, have yet to be observed. Here, in this work, we report on a measurement and analysis of the yrast (lowest lying) rotational band in 32 Mg up to spin I = 6 + produced in a two-step projectile fragmentation reaction and observed using the state-of-the-art γ-ray tracking detector array, GRETINA (γ-ray energy tracking in-beam nuclear array). Large-scale shell-model calculations using the SDPF-U-MIX effective interaction show excellent agreement with the new data. Finally, a theoretical analysis of the spectrum of rotational states as a function of the pairing gap, together with cranked-shell-model calculations, provides intriguing evidence for a reduction in pairing correlations with increased angular momentum, also in line with the shell-model results.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2017

Strongly coupled rotational band in Mg 33

The “island of inversion” at N≈20 for the neon, sodium, and magnesium isotopes has long been an area of interest both experimentally and theoretically due to the subtle competition between 0p-0h and np-nh configurations leading to deformed shapes. However, the presence of rotational band structures, which are fingerprints of deformed shapes, have only recently been observed in this region. In this work, we report on a measurement of the low-lying level structure of Mg33 populated by a two-stage projectile fragmentation reaction and studied with the Gamma Ray Energy Tracking In-Beam Nuclear Array (GRETINA). The experimental level energies, ground-state magnetic moment, intrinsic quadrupole moment, and γ-ray intensities show good agreement with the strong-coupling limit of a rotational model.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2016

On the possibility of using X-ray Compton scattering to study magnetoelectrical properties of crystals

The possibility of using X-ray Compton scattering to reveal antisymmetric components of the electron momentum density, as a fingerprint of magnetoelectric sample properties, is investigated experimentally and theoretically by studying the polar ferromagnet GaFeO{sub 3}. This paper discusses the possibility of using Compton scattering – an inelastic X-ray scattering process that yields a projection of the electron momentum density – to probe magnetoelectrical properties. It is shown that an antisymmetric component of the momentum density is a unique fingerprint of such time- and parity-odd physics. It is argued that polar ferromagnets are ideal candidates to demonstrate this phenomenon and the first experimental results are shown, on a single-domain crystal of GaFeO{sub 3}. The measured antisymmetric Compton profile is very small (≃ 10{sup −5} of the symmetric part) and of the same order of magnitude as the statistical errors. Relativistic first-principles simulations of the antisymmetric Compton profile are presented and it is shown that, while the effect is indeed predicted by theory, and scales with the size of the valence spin–orbit interaction, its magnitude is significantly overestimated. The paper outlines some important constraints on the properties of the antisymmetric Compton profile arising from the underlying crystallographic symmetry of the sample.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2020

Multi-View Convolutional Neural Network for Data Spoofing Cyber-Attack Detection in Distribution Synchrophasors

Security of Distribution Synchrophasors Data (DSD) is of paramount importance as the data is used for critical smart grid applications including situational awareness, advanced protection, and dynamic control. Unfortunately, the DSD are attractive targets for malicious attackers aiming to damage grid. Data spoofing is a new class of deceiving attack, where the DSD of one Phasor Measurement Units (PMUs) is tampered by other PMUs thereby spoiling measurement based applications. In order to address this issue, a source authentication based data spoofing attack detection method is proposed using Multi-view Convolutional Neural Network (MCNN). First, common components embedded in raw frequency measurements from DSD are removed by Savitzky-Golay (SG) filter. Second, fast S transform (FST) is utilized to extract representative spatial fingerprints via time frequency analysis. Third, the spatial fingerprint is fed to MCNN, which combines dilated and standard convolutions for automatic feather extraction and source identification. Finally, according to the output of MCNN, spoofing attack detection is performed via threshold criterion. Extensive experiments with actual DSD from multiple locations in FNET/Grideye are conducted to verify the effectiveness of the proposed method.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2013

Calculation of the nuclear material inventory in a sealed vault by 3D radiation mapping

The paper relates to the determination of the amount of nuclear material contained in a closed, concrete lined vault at the Aktau fast breeder reactor in Kazakhstan. This material had been disposed into the vault after examination in an experimental hot cell directly above the vault. In order to comply with IAEA Safeguards requirements it was necessary to determine the total quantities of nuclear materials - enriched uranium and plutonium - that were held with Kazakhstan. Although it was possible to determine the inventory of all of the accessible nuclear material - the quantity remaining in the vault was unknown. As part of the Global Threat Reduction Programme the UK Government funded a project to determine the inventory of these nuclear materials in this vault. This involved drilling three penetrations through the concrete lined roof of the vault; this enabled the placement of lights and a camera into the vault through two penetrations; while the third penetration enabled a lightweight manipulator arm to be introduced into the vault. This was used to provide a detailed 3D mapping of the dose rate within the vault and it also enabled the collection of samples for radionuclide analysis. The deconvolution of the 3D dose rate profile within the vault enabled the determination of the gamma emitting source distribution on the floor and walls of the vault. The samples were analysed to determine the fingerprint of those radionuclides producing the gamma dose - namely {sup 137}Cs and {sup 60}Co - to the nuclear materials. The combination of the dose rate source terms on the surfaces of the vault and the fingerprint then enabled the quantities of nuclear materials to be determined. The project was a major success and enabled the Kazakhstan Government to comply with IAEA Safeguards requirements. It also enabled the UK DECC Ministry to develop a technology of national (and international) use. Finally the technology was well received by IAEA Safeguards as an acceptable methodology for future studies. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2013

Proton radiography in three dimensions: A proof of principle of a new technique

Purpose: Monte Carlo simulations were used to investigate a range of phantom configurations to establish enabling three-dimensional proton radiographic techniques.Methods: A large parameter space of stacked phantom geometries composed of tissue inhomogeneity materials such as lung, bone, and cartilage inserted within water background were simulated using a purposefully modified version of TOPAS, an application running on top of the GEANT4 Monte Carlo code. The phantoms were grouped in two classes, one with the inhomogeneity inserted only half-way in the lateral direction and another with complete inhomogeneity insertion. The former class was used to calculate the track count and the energy fluence of the protons as they exit the phantoms either having traversed the inhomogeneity or not. The latter class was used to calculate one yield value accounting for loss of protons due to physical processes only and another yield value accounting for deliberately discarded protons due to large scattering angles. A graphical fingerprinting method was developed to determine the inhomogeneity thickness and location within the phantom based on track count and energy fluence information. Two additional yield values extended this method to the general case which also determines the inhomogeneity material and the phantom thickness.Results: The graphical fingerprinting method was manually validated for two, and automatically tested for all, tissue materials using an exhaustive set of inhomogeneity geometries for 16 cm thick phantoms. Unique recognition of test phantom configurations was achieved in the large majority of cases. The method in the general case was further tested using an exhaustive set of inhomogeneity and phantom tissues and geometries where the phantom thicknesses ranged between 8 and 24 cm. Unique recognition of the test phantom configurations was achieved only for part of the phantom parameter space. The correlations between the remaining false positive recognitions were analyzed.Conclusions: The concept of 3D proton radiography for tissue inhomogeneities of simple geometries was established with the current work. In contrast to conventional 2D proton radiography, the main objective of the demonstrated 3D technique is not proton range. Rather, it is to measure the depth and thickness of an inhomogeneity located in an imaged geometry. Further work is needed to extend and apply the method to more complex geometries.

62 RADIOLOGY AND NUCLEAR MEDICINE↗

DOE OSTI2015

SU-E-I-74: Image-Matching Technique of Computed Tomography Images for Personal Identification: A Preliminary Study Using Anthropomorphic Chest Phantoms

Purpose: Fingerprints, dental impressions, and DNA are used to identify unidentified bodies in forensic medicine. Cranial Computed tomography (CT) images and/or dental radiographs are also used for identification. Radiological identification is important, particularly in the absence of comparative fingerprints, dental impressions, and DNA samples. The development of an automated radiological identification system for unidentified bodies is desirable. We investigated the potential usefulness of bone structure for matching chest CT images. Methods: CT images of three anthropomorphic chest phantoms were obtained on different days in various settings. One of the phantoms was assumed to be an unidentified body. The bone image and the bone image with soft tissue (BST image) were extracted from the CT images. To examine the usefulness of the bone image and/or the BST image, the similarities between the two-dimensional (2D) or threedimensional (3D) images of the same and different phantoms were evaluated in terms of the normalized cross-correlation value (NCC). Results: For the 2D and 3D BST images, the NCCs obtained from the same phantom assumed to be an unidentified body (2D, 0.99; 3D, 0.93) were higher than those for the different phantoms (2D, 0.95 and 0.91; 3D, 0.89 and 0.80). The NCCs for the same phantom (2D, 0.95; 3D, 0.88) were greater compared to those of the different phantoms (2D, 0.61 and 0.25; 3D, 0.23 and 0.10) for the bone image. The difference in the NCCs between the same and different phantoms tended to be larger for the bone images than for the BST images. These findings suggest that the image-matching technique is more useful when utilizing the bone image than when utilizing the BST image to identify different people. Conclusion: This preliminary study indicated that evaluating the similarity of bone structure in 2D and 3D images is potentially useful for identifying of an unidentified body.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2023

Thixotropy, antithixotropy, and viscoelasticity in hysteresis

Thixotropy, antithixotropy, and viscoelasticity are three types of time-dependent dynamics that involve fundamentally different underlying physical processes. Here, we show that the three dynamics exhibit different signatures in hysteresis by examining the fingerprints of the simplest thixotropic kinetic model, a new antithixotropic model that we introduce here, and the Giesekus model. We start by showing that a consistent protocol to generate hysteresis loops is a discrete shear-rate controlled ramp that begins and ends at high shear rates, rather than at low shear rates. Using this protocol, we identify two distinguishing features in the resulting stress versus shear rate loops. The first is the direction of the hysteresis loops: clockwise for thixotropy, but counterclockwise for viscoelasticity and antithixotropy. A second feature is achieved at high ramping rates where all responses lose hysteresis: the viscoelastic response shows a stress plateau at low shear rates due to lack of stress relaxation, whereas the thixotropic and antithixotropic responses are purely viscous with minimal shear thinning or thickening. We establish further evidence for these signatures by experimentally measuring the hysteresis of Laponite suspensions, carbon black suspensions, and poly(ethylene oxide) solutions, each representing a historically accepted example of each class of material behavior. The signatures measured in experiments are consistent with those predicted by the three models. This study reveals different fingerprints in hysteresis loops associated with thixotropy, antithixotropy, and viscoelasticity, which may be helpful in distinguishing the three time-dependent responses.

Mechanics↗