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DOE OSTI2023

Granger Causality for prediction in Dynamic Mode Decomposition: Application to power systems

Here, the dynamic mode decomposition (DMD) technique extracts the dominant modes characterizing the innate dynamical behavior of the system within the measurement data. For appropriate identification of dominant modes from the measurement data, the DMD algorithm necessitates ensuring the quality of the input measurement data sequences. On that account, for validating the usability of the dataset for the DMD algorithm, the paper proposed two conditions: Persistence of excitation (PE) and the Granger Causality Test (GCT). The virtual data sequences are designed with the hankel matrix representation such that the dimensions of the subspace spanning the essential system modes are increased with the addition of new state variables. The PE condition provides the lower bound for the trajectory length, and the GCT provides the order of the model. Satisfying the PE condition enables estimating an approximate linear model, but the predictability with the identified model is only assured with the temporal causation among data searched with GCT. The proposed methodology is validated with the application for coherency identification (CI) in a multi-machine power system (MMPS), an essential phenomenon in transient stability analysis. The significance of PE condition and GCT is demonstrated through various case studies implemented on 22 bus six generator system.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2022

Nuclear Data Sheets for A=48

Experimental nuclear structure data from various reactions and decays are compiled and evaluated for all known nuclides with mass number A=48 (S, Cl, Ar, K, Ca, Sc, Ti, V, Cr, Mn, Fe, Co, Ni). For each nuclide, detailed evaluated nuclear structure information is presented for each individual reaction and decay, and the best values combining all available data are recommended for spectroscopic properties, such as level energies, half-lives, γ-ray energies and intensities, decay radiations. No excited states have been identified in 48 S, 48 Cl, 48 Co and 48 Ni, among which the first three even have no measured ground-state half-lives and decay modes. For 48 Fe, a level scheme with a sequence of excited states was established for the first time from a recent one-neutron removal measurement by 2021Ya33. Data for excited states in 48 Ar, 48 K and 48 Mn remain limited; no decay scheme has been measured for 48 Ar and 48 K yet, while the decay scheme for 48 Ni is incomplete due to unobserved levels. 48 Ti is the most studied nuclide through various reactions and decays, followed by 48 V, 40 Ca, 48 Sc, and 48 Cr, among which no decay event to 48 Sc has been observed and the decay schemes for 48 V and 48 Cr are considered as incomplete. Furthermore, this work supersedes the previous full evaluations of A=48: 2006Bu08, 1993Bu04, 1985Al14, 1978Be01.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2022

Identification of $\mathrm{IOMA}$-class neutralizing antibodies targeting the $\mathrm{CD4}$-binding site on the $\mathrm{HIV}$-1 envelope glycoprotein

A major goal of current HIV-1 vaccine design efforts is to induce broadly neutralizing antibodies (bNAbs). The VH1-2-derived bNAb IOMA directed to the CD4-binding site of the HIV-1 envelope glycoprotein is of interest because, unlike the better-known VH1-2-derived VRC01-class bNAbs, it does not require a rare short light chain complementarity-determining region 3 (CDRL3). Here, we describe three IOMA-class NAbs, ACS101-103, with up to 37% breadth, that share many characteristics with IOMA, including an average-length CDRL3. Cryo-electron microscopy revealed that ACS101 shares interactions with those observed with other VH1-2 and VH1-46-class bNAbs, but exhibits a unique binding mode to residues in loop D. Analysis of longitudinal sequences from the patient suggests that a transmitter/founder-virus lacking the N276 glycan might have initiated the development of these NAbs. Together these data strengthen the rationale for germline-targeting vaccination strategies to induce IOMA-class bNAbs and provide a wealth of sequence and structural information to support such strategies.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2023

Evaluating the Interplay between Trajectory Segmentation and Mode Inference Error

Travel behavior changes are essential to transportation decarbonization. Travel diaries, consisting of sequences of trips between places, are typically used to instrument human travel behavior. However, these diaries are only as accurate as the underlying methods used to construct them. Travel diary algorithms have been a popular research topic since the advent of Global Positioning System tracking surveys. These algorithms have typically been validated using prompted recall of presegmented trips, thus disregarding the continuity of mode inference. Phone operating systems have adopted battery-conserving techniques, but the resulting data collection errors have not been studied extensively. We introduce a framework to evaluate the accuracy of trip length computations and mode inference by analyzing continuous mode-segmented trajectories for groups of trips. We then use the framework to identify the input data quality and the impact of postprocessing. Our primary inputs to this evaluation are MobilityNet, a public dataset containing information from three artificial timelines covering 15 different travel modes, and sample open-source travel diary creation algorithms from the OpenPATH project. Our framework concretely shows that the variance of the distance error drops from (0.217, 0.0848) to (o.011, 0.0407) (Android, iOS) after postprocessing. Similarly, the weighted F-scores for mode inference increase from (0.25, 0.29) to (0.60, 0.74) (iOS, Android) between random forest and geographic information system-based models. We hope that this standardized method will be adapted to evaluate other, potentially proprietary, travel diary algorithms. Finally, the results can be used to understand and improve the state of the art in the travel diary creation field.

33 ADVANCED PROPULSION SYSTEMS↗

DOE OSTI2026

Combined-Accelerated Stress Testing of Photovoltaic Materials

By applying multiple environmental stresses in fieldrepresentative combinations and sequences, combined-accelerated stress testing (CAST) identifies degradation modes and failure mechanisms of photovoltaic (PV) modules and components that are missed by single stress factor accelerated testing.

14 SOLAR ENERGY↗

DOE OSTI2022

AbBERT: Learning Antibody Humanness via Masked Language Modeling

Understanding the degree of humanness of antibody sequences is critical to the therapeutic antibody development process to reduce the risk of failure modes like immunogenicity or poor manufacturability. We introduce AbBERT, a transformer-based language model trained on up to 20 million unpaired heavy/light chain sequences from the Observed Antibody Space database. We first validate AbBERT using a novel “multi-mask” scoring procedure to demonstrate high accuracy in predicting complementary determining regions—including the challenging hypervariable H3 region. We then demonstrate several uses of AbBERT at various points along the antibody design process. AbBERT enhances in silico antibody optimization via deep reinforcement learning by utilizing its learned embeddings as additional observations during optimization. Within a larger computational antibody design platform, AbBERT has been successfully applied as an additional design objective, where it displays strong correlations with computational tools predicting antibody structural stability. Finally, mutant antibody sequences that have been scored as unfavorable by AbBERT have shown corresponding low yields when expressed in cells. These use cases demonstrate the power of language modeling within computational antibody design.

Bioinformatics↗

DOE OSTI2022

Motivation, benefits, and challenges for new photovoltaic material & module developments

Abstract In the last decade and longer, photovoltaic module manufacturers have experienced a rapidly growing market along with a dramatic decrease in module prices. Such cost pressures have resulted in a drive to develop and implement new module designs, which either increase performance and/or lifetime of the modules or decrease the cost to produce them. In this paper, the main motivations and benefits but also challenges for material innovations will be discussed. Many of these innovations include the use of new and novel materials in place of more conventional materials or designs. As a result, modules are being produced and sold without a long-term understanding about the performance and reliability of these new materials. This has led to unexpected new failure mechanisms occurring few years after deployment, such as potential induced degradation or backsheet cracking. None of these failure modes have been detected after the back then common single stress tests. New accelerated test approaches are based on a combination or sequence of multiple stressors that better reflect outdoor conditions. That allows for identification of new degradation modes linked to new module materials or module designs.

Oreski, G. (ORCID:0000000342239047)↗

DOE OSTI2022

Molecular basis of crosstalk in nuclear receptors: heterodimerization between PXR and CAR and the implication in gene regulation

The 48 human nuclear receptors (NRs) form a superfamily of transcription factors that regulate major physiological and pathological processes. Emerging evidence suggests that NR crosstalk can fundamentally change our understanding of NR biology, but detailed molecular mechanisms of crosstalk are lacking. Here, we report the molecular basis of crosstalk between the pregnane X receptor (PXR) and constitutive androstane receptor (CAR), where they form a novel heterodimer, resulting in their mutual inhibition. PXR and CAR regulate drug metabolism and energy metabolism. Although they have been broadly perceived as functionally redundant, a growing number of reports suggests a mutual inhibitory relation, but their precise mode of coordinated action remains unknown. Using methods including RNA sequencing, small-angle X-ray scattering and crosslinking mass spectrometry we demonstrate that the mutual inhibition altered gene expression globally and is attributed to the novel PXR–CAR heterodimerization via the same interface used by each receptor to heterodimerize with its functional partner, retinoid X receptor (RXR). These findings establish an unexpected functional relation between PXR, CAR and RXR, change the perceived functional relation between PXR and CAR, open new perspectives on elucidating their role and designing approaches to regulate them, and highlight the importance to comprehensively investigate nuclear receptor crosstalk.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2020

A new Majorana platform in an Fe-As bilayer superconductor

Iron-chalcogenide superconductors have emerged as a promising Majorana platform for topological quantum computation. By combining topological band and superconductivity in a single material, they provide significant advantage to realize isolated Majorana zero modes. However, iron-chalcogenide superconductors, especially Fe(Te,Se), suffer from strong inhomogeneity which may hamper their practical application. In addition, some iron-pnictide superconductors have been demonstrated to have topological surface states, yet no Majorana zero mode has been observed inside their vortices, raising a question of universality about this new Majorana platform. In this work, through angle-resolved photoemission spectroscopy and scanning tunneling microscopy/spectroscopy measurement, we identify Dirac surface states and Majorana zero modes, respectively, for the first time in an iron-pnictide superconductor, CaKFe 4 As 4 . More strikingly, the multiple vortex bound states with integer-quantization sequences can be accurately reproduced by our model calculation, firmly establishing Majorana nature of the zero mode.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2025

Conditions of coherent-phonon excitation in SrMnSb2 films and crystals

Excitation of coherent phonons has the potential to dramatically alter the electronic structure of Dirac and Weyl semimetals, enabling sub-picosecond control of their optical and electronic properties. The Dirac semimetal SrMnSb2 is a candidate for such control, with a coherent-phonon mode that is predicted to close and reopen a gap at the Dirac node. Here, through a series of ultrafast pump-probe experiments, we establish suitable samples and conditions for driving the coherent phonon to high amplitude and attempting to observe the gap’s closure. Films of SrMnSb2 grown by molecular-beam epitaxy are shown to have phononic properties matching those of bulk crystals. We find that the phonon can be strongly excited by pump pulses with wavelength near 1500 nm, which will excite a 30-nm film almost uniformly and will penetrate the arsenic capping layers that protect the films. We find that samples withstand pump pulses of fluence up to 20 mJ/cm2, and we demonstrate the potential for sequences of pulses to amplify the oscillation while suppressing other phonon modes. Armed with our new knowledge of the conditions for exciting the desired coherent phonon, future experiments will be well prepared to measure its motion and to observe phononic control of the Dirac-point gap.

Rai, Manita↗

DOE OSTI2021

Sequence Impedance Modeling of Grid-Forming Inverters

Grid-forming control of inverter-based resources has been identified as a critical technology for operating power systems with high levels of inverter-based resources. This paper presents the sequence impedance modeling of a grid-forming inverter to evaluate its small-signal stability properties. Droop control structure is implemented to control the inverter in grid-forming mode, and the impact of individual controller on the inverter impedance characteristics is discussed. The developed sequence impedance model is compared with that of the grid-following inverter. It is found from the developed sequence impedance models that grid-forming inverters are less prone to harmonic resonance problems during operation with weaker grids. The developed models are validated using PSCAD simulations.

grid- following inverter↗

DOE OSTI2021

Sequence Impedance Modeling of Grid-Forming Inverters

grid-following inverter↗

DOE OSTI2020

A Virtual Space Vector Model Predictive Control for a Seven-Level Hybrid Multilevel Converter

This paper proposes a virtual space vector (VSV) model predictive control (MPC) for a three-phase seven-level (7L) hybrid multilevel converter (HMC), where each phase consists of an active-neutral-point-clamped converter with a floating H-bridge. To achieve the best current tracking, which is the primary goal of the proposed algorithm, a novel geometrical positioning approach is proposed to select the optimal voltage vector among all the realspace vectors and VSVs. Then, all the possible switching sequences that belong to the optimal voltage vector are evaluated to realize the dc capacitor voltage balancing and common-mode voltage reduction. Through an external modulator, the optimal voltage vector can be synthesized by using either one-, three-, or seven-segment switching sequence. Compared with the conventional MPC, the proposed VSV-MPC can reduce not only the computational burden but also the current THD. Both simulation and experimental results obtained on silicon carbide based 7L-HMC prototype are presented to validate the feasibility and effectiveness of the proposed VSVMPC strategy.

42 ENGINEERING↗

DOE OSTI2021

Liquid-induced topological transformations of cellular microstructures

The fundamental topology of cellular structures—the location, number and connectivity of nodes and compartments—can profoundly affect their acoustic, electrical5, chemical, mechanical and optical properties, as well as heat, fluid and particle transport. Approaches that harness swelling, electromagnetic actuation and mechanical instabilities in cellular materials have enabled a variety of interesting wall deformations and compartment shape alterations, but the resulting structures generally preserve the defining connectivity features of the initial topology. Achieving topological transformation presents a distinct challenge for existing strategies: it requires complex reorganization, repacking, and coordinated bending, stretching and folding, particularly around each node, where elastic resistance is highest owing to connectivity. Here we introduce a two-tiered dynamic strategy that achieves systematic reversible transformations of the fundamental topology of cellular microstructures, which can be applied to a wide range of materials and geometries. Our approach requires only exposing the structure to a selected liquid that is able to first infiltrate and plasticize the material at the molecular scale, and then, upon evaporation, form a network of localized capillary forces at the architectural scale that ‘zip’ the edges of the softened lattice into a new topological structure, which subsequently restiffens and remains kinetically trapped. Reversibility is induced by applying a mixture of liquids that act separately at the molecular and architectural scales (thus offering modular temporal control over the softening–evaporation–stiffening sequence) to restore the original topology or provide access to intermediate modes. Guided by a generalized theoretical model that connects cellular geometries, material stiffness and capillary forces, we demonstrate programmed reversible topological transformations of various lattice geometries and responsive materials that undergo fast global or localized deformations. In conclusion, we then harness dynamic topologies to develop active surfaces with information encryption, selective particle trapping and bubble release, as well as tunable mechanical, chemical and acoustic properties.

42 ENGINEERING↗

DOE OSTI2025

A Digital Three Level Space Vector Modulator for High Frequency Vector Sequence Generation

This letter proposes a digital high-speed three-level space vector pulse width modulator (3L-SVPWM). A conventional 3L-SVPWM is typically computation-based, involving a sequential execution of sub-tasks on a digital signal processor (DSP) based controller. The resulting high computation time of 5.4 μs limits the implementation of additional control blocks for switching frequencies greater than 100 kHz. This is overcome by transforming sub-tasks into digital blocks with 1-0 decisions and simpler arithmetic operations. The sub-task blocks are executed concurrently on a programmable logic device (PLD). Hence, a fast 3L-SVPWM execution in 140 ns is achieved. The proposed digital 3L-SVPWM enables high switching frequency operation of wide bandgap (WBG) device-based 3 L inverters to generate high fundamental frequency waveforms. A finite state machine is an integral part of the proposed implementation with the ability to generate any vector sequence, maximizing the usage of redundant vector states in 3L-SVPWM. Here, the proposed digital 3L-SVPWM operation is demonstrated with a GaN-based 3 L active neutral point clamped (3L-ANPC) inverter. Experimental results are presented at 250 kHz switching frequency to generate vector sequences for center-aligned SVPWM (CA-SVPWM) and common mode voltage reduced SVPWM (CMVR-SVPWM). The results also showcase a high fundamental frequency generation capability of 10 kHz.

active neutral point clamped inverter↗

DOE OSTI2021

Phylogenetic diversity of 200+ isolates of the ectomycorrhizal fungus Cenococcum geophilum associated with Populus trichocarpa soils in the Pacific Northwest, USA and comparison to globally distributed representatives

The ectomycorrhizal fungal symbiont Cenococcum geophilum is of high interest as it is globally distributed, associates with many plant species, and has resistance to multiple environmental stressors. C . geophilum is only known from asexual states but is often considered a cryptic species complex, since extreme phylogenetic divergence is often observed within nearly morphologically identical strains. Alternatively, C . geophilum may represent a highly diverse single species, which would suggest cryptic but frequent recombination. Here we describe a new isolate collection of 229 C . geophilum isolates from soils under Populus trichocarpa at 123 collection sites spanning a ~283 mile north-south transect in Western Washington and Oregon, USA (PNW). To further understanding of the phylogenetic relationships within C . geophilum , we performed maximum likelihood and Bayesian phylogenetic analyses to assess divergence within the PNW isolate collection, as well as a global phylogenetic analysis of 789 isolates with publicly available data from the United States, Japan, and European countries. Phylogenetic analyses of the PNW isolates revealed three distinct phylogenetic groups, with 15 clades that strongly resolved at >80% bootstrap support based on a GAPDH phylogeny and one clade segregating strongly in two principle component analyses. The abundance and representation of PNW isolate clades varied greatly across the North-South range, including a monophyletic group of isolates that spanned nearly the entire gradient at ~250 miles. A direct comparison between the GAPDH and ITS rRNA gene region phylogenies, combined with additional analyses revealed stark incongruence between the ITS and GAPDH gene regions, consistent with intra-species recombination between PNW isolates. In the global isolate collection phylogeny, 34 clades were strongly resolved using Maximum Likelihood and Bayesian approaches (at >80% MLBS and >0.90 BPP respectively), with some clades having intra- and intercontinental distributions. Together these data are highly suggestive of divergence within multiple cryptic species, however additional analyses such as higher resolution genotype-by-sequencing approaches are needed to distinguish potential species boundaries and the mode and tempo of recombination patterns.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2025

Ranking Biological Features in Soil-Based Microbial Multi-Omics Data with Integration Modeling

Distinguishing the most important features (e.g. proteins, metabolites, etc.) per group (e.g. control and treatment) is a critical challenge in feature-rich multi-omics experiments, especially in soil data. Traditional feature identification and ranking approaches, such as differential expression, are based on single omics and thus not directly translatable to multi-omics experiments. Here, 5 multi-omics integration models (DIABLO, JACA, MOFA, MultiMLP, and SLIDE) that were not explicitly built for soil data applications were tested using a soil-based multi-omics experiment. The data were obtained from an experimental setup of an autoclaved soil system inoculated with 8 bacteria and using chitin as the carbon source and including samples collected at 0- (control), 4-, 8-, and 12-weeks post-inoculation. The omics data included metaproteomics, 16S rRNA sequencing, and LC-MS/MS metabolomics (in positive and negative mode). Each multi-omics integration model was implemented, and top features were compared to differential univariate statistics per omic type, demonstrating that integration approaches cut the potential number of top features from 2957 identified by differential statistics to 13-224 (a 99.6% to 92.4% reduction). Interestingly, most top features across integration models were not shared; though, scaling and averaging ranks across models shared similar patterns. This work highlights the usefulness of multi-omics integration models in soil-based microbial studies and the power of using multiple integration models together to interpret results.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2020

Structural insights into β-1,3-glucan cleavage by a glycoside hydrolase family

The fundamental and assorted roles of β-1,3-glucans in nature are underpinned on diverse chemistry and molecular structures, demanding sophisticated and intricate enzymatic systems for their processing. Herein, the selectivity and modes of action of a glycoside hydrolase family active on β-1,3-glucans were systematically investigated combining sequence similarity network, phylogeny, X-ray crystallography, enzyme kinetics, mutagenesis and molecular dynamics. This family exhibits a minimalist and versatile (α/β)-barrel scaffold, which can harbor distinguishing exo or endo modes of action, including an ancillary-binding site for the anchoring of triple-helical β-1,3-glucans. The substrate binding occurs via a hydrophobic knuckle complementary to the canonical curved conformation of β-1,3-glucans or through a substrate conformational change imposed by the active-site topology of some fungal enzymes. Together, these findings expand our understanding of the enzymatic arsenal of bacteria and fungi for the breakdown and modification of β-1,3-glucans, which can be exploited for biotechnological applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗