Results for “Functionalization” — Page 19

NASA NTRSDate not supplied

An Interactive MATLAB Program for Fitting Transfer Functions to Frequency Responses

A computer program called FRFit (Frequency Response Fitting) for matching single-input single-output (SISO) transfer function models to empirical frequency response data is described. The program was written in MATLAB and has a graphical user interface (GUI). It is interactive in that the user manually builds the transfer function model using ``elementary factors'' (gain, delay, differentiators and integrators, and first- and second-order poles and zeros) and adjusts their values with sliders or entry fields. A nonlinear optimization can also be used to determine maximum-likelihood estimates of the transfer function parameters and their associated uncertainties. The program has some usefulness as a teaching aid, and can be applied to model structure determination, reduced-order modeling, preliminary analysis, and other system identification problems. FRFit is demonstrated using example problems, including the identification of aircraft transfer functions and rational function approximations of Theodorsen's function.

Frequency response↗

NASA NTRS2017

Work function reduction in lanthanum hexaboride hollow cathodes operated in gas discharges

Thermal characterization of lanthanum hexaboride (LaB6) hollow cathodes has revealed lower than expected electron emitter temperatures when the cathode reaches steady state. This phenomenon is observed at discharge currents ranging from 5 to 35 A and xenon mass ow rates of 5 to 25 sccm in cathodes with three di erent ori ce diameters. Thus, the accepted value of the work function for polycrystalline LaB6, 2.66 eV, does not describe well the emission characteristics of LaB6 hollow cathodes operating with internal gas discharges at steady state. The measured temperatures and a model of the hollow cathode emitter and xenon discharge were used to estimate the value of the work function in these experiments, yielding a value ranging from 2.1 - 2.44 eV. Measurements of the work function as a function of depth on a hollow cathode emitter using X-ray photoelectron spectroscopy and ion beam milling indicate that the work function in a thin layer near the emitting surface is lower than in the bulk material. We postulate that a lanthanum-rich emitting surface with a lower work function develops as a result of lanthanum recycling in the internal plasma.

Lopez Ortega, Alejandro↗

NASA NTRS2021

Deconvolution of SNPP VIIRS Solar Diffuser Bidirectional Reflectance Distribution Function On-orbit Change Factor

The Earth-observing Visible Infrared Imaging Radiometer Suite (VIIRS) on the Suomi National Polar-orbiting Partnership satellite regularly calibrates its reflective solar bands (RSBs), primarily through observing an onboard sunlit solar diffuser (SD). The on-orbit change of the value of the SD bidirectional reflectance distribution function (BRDF) is quantified by a numerical factor, called the H-factor, and is determined by the onboard SD stability monitor (SDSM). Because the spectral response function of an SDSM detector spreads in wavelength, the directly measured H-factor is the true H-factor convolved with the spectral response function. To find the true H-factor, we use the traditional direct method and an innovative iterative approach to separately deconvolve the measured H-factor. Our iterative approach relies on two properties of the SDSM detector spectral response function: the central peak width is narrow enough so that the H-factor does not change much over the peak width, and the dominance of the spectral response function’s integral with respect to the wavelength over the width. The iterative approach is more accurate, of a smaller noise impact, much more flexible in terms of interpolation and extrapolation of function values, and faster. We have used deconvolved H-factors to calibrate the NASA SNPP VIIRS RSB Collections 1 and 2 Level-1B products.

SNPP VIIRS↗

NASA NTRSDate not supplied

CLINICAL DECISION SUPPORT: PATH TO FUNCTIONAL REQUIREMENTS

Long-duration, deep-space exploration missions present significant challenges to crew health and performance. These challenges include the individual and combined effects of microgravity, radiation exposure, isolation, limited resources (mass, volume, power, data and crew time), limited options for evacuation and those associated with delayed or constrained communications, all of which demand greater crew autonomy. Specifically, as the communication delays intensify the further we explore space, the unqualified need for Earth-independent medical operations focused on autonomous diagnosis, treatment and prevention will be key to mission continuation and success. To augment the requisite knowledge, skills and abilities (KSAs) of a time-constrained crew operating under stressful conditions, combatting fatigue, and facing a potential medical crisis, a robust clinical decision support system (CDSS) is a probable solution that would facilitate, guide and inform Earth-independent medical operations, while assisting crewmembers through various clinical presentations. The Exploration Medical Capability (ExMC) Element of the Human Research Program (HRP) is expanding the boundaries of space medical systems to advance the care of astronauts on future exploration missions beyond low Earth orbit. ExMC is actively identifying and testing next-generation medical care and crew health maintenance technologies. The Clinical Decision Support (CDS) project addresses gap Medical-701 within the Inflight Medical Conditions risk: “Enhance medical capabilities within an exploration medical system.” Though mass, volume, and power will face increasing constraints, the projected computational capabilities of spacecraft systems will increase exponentially as information technology continues to advance this decade and beyond. Hence, data, software and computational resources will play an essential and synergistic role in maintaining crew health, wellness and performance in deep space missions. The focus of the CDS project is to develop recommended requirements for an in-vehicle CDSS that acts as a ‘virtual assistant’ for delivering optimal health, performance and medical care during exploration missions. The CDSS is envisioned as an integrated, software-based tool deployed on a laptop computer or handheld device. The CDSS will assist the crew and ground support when interacting with knowledge/databases (e.g. records, pharmacy, schedule), instrumentation (e.g. imaging, physiological monitoring devices), and habitat (e.g. wellness system, task performance system) and vehicle systems (e.g. environmental system, communication system). In addition, the human interface will employ a context-based approach that accounts for the crew’s situation. Thus, extraneous and clinically/operationally non-relevant information are reduced to avoid an increase in cognitive load. The framework of an ideal spaceflight CDSS is to include core and advanced analytical features that incorporate work from collaborators yet maintain a flexible platform for integrating new technology in the future. In fiscal year 2021 (FY21), the CDS project identified requirements through two primary mechanisms: (i) the development of software implementation prototypes and (ii) the application of systems engineering processes. The CDS project developed and tested a series of increasingly complex system prototypes that were based on use cases derived from the CDSS concept of operations (ConOps). These software implementations yielded insights on CDSS functionality as well as lessons learned that provided the initial requirements for CDSS capability. By applying a systems engineering (SE) approach, medical scenarios provided in the ConOps and the use cases for software implementation underwent functional decomposition to identify CDSS functionality. Also, systems-based modeling language (SysML) tools such as activity diagrams were developed from the same ConOps and use cases to identify CDSS functionality. The lessons learned from software implementation defined both specific requirements and broad areas of requirements. Within these defined broad requirement areas, further analysis of the SE products identified specific capability that resulted in the final functional requirements. In summary, the software prototypes, functional decomposition of the ConOps and use cases, and SysML diagrams provided the basis for the CDSS requirements developed in FY21. In the upcoming year, these requirements will be refined for their final ExMC baseline review in latter FY22.

clinical decision support↗

NASA NTRSDate not supplied

Clinical Decision Support: Path to Functional Requirements

Long-duration, deep-space exploration missions present significant challenges to crew health and performance. These challenges include the individual and combined effects of microgravity, radiation exposure, isolation, limited resources (mass, volume, power, data and crew time), limited options for evacuation and those associated with delayed or constrained communications, all of which demand greater crew autonomy. Specifically, as the communication delays intensify the further we explore space, the unqualified need for Earth-independent medical operations focused on autonomous diagnosis, treatment and prevention will be key to mission continuation and success. To augment the requisite knowledge, skills and abilities (KSAs) of a time-constrained crew operating under stressful conditions, combatting fatigue, and facing a potential medical crisis, a robust clinical decision support system (CDSS) is a probable solution that would facilitate, guide and inform Earth-independent medical operations, while assisting crewmembers through various clinical presentations. The Exploration Medical Capability (ExMC) Element of the Human Research Program (HRP) is expanding the boundaries of space medical systems to advance the care of astronauts on future exploration missions beyond low Earth orbit. ExMC is actively identifying and testing next-generation medical care and crew health maintenance technologies. The Clinical Decision Support (CDS) project addresses gap Medical-701 within the Inflight Medical Conditions risk: “Enhance medical capabilities within an exploration medical system.” Though mass, volume, and power will face increasing constraints, the projected computational capabilities of spacecraft systems will increase exponentially as information technology continues to advance this decade and beyond. Hence, data, software and computational resources will play an essential and synergistic role in maintaining crew health, wellness and performance in deep space missions. The focus of the CDS project is to develop recommended requirements for an in-vehicle CDSS that acts as a ‘virtual assistant’ for delivering optimal health, performance and medical care during exploration missions. The CDSS is envisioned as an integrated, software-based tool deployed on a laptop computer or handheld device. The CDSS will assist the crew and ground support when interacting with knowledge/databases (e.g. records, pharmacy, schedule), instrumentation (e.g. imaging, physiological monitoring devices), and habitat (e.g. wellness system, task performance system) and vehicle systems (e.g. environmental system, communication system). In addition, the human interface will employ a context-based approach that accounts for the crew’s situation. Thus, extraneous and clinically/operationally non-relevant information are reduced to avoid an increase in cognitive load. The framework of an ideal spaceflight CDSS is to include core and advanced analytical features that incorporate work from collaborators yet maintain a flexible platform for integrating new technology in the future. In fiscal year 2021 (FY21), the CDS project identified requirements through two primary mechanisms: (i) the development of software implementation prototypes and (ii) the application of systems engineering processes. The CDS project developed and tested a series of increasingly complex system prototypes that were based on use cases derived from the CDSS concept of operations (ConOps). These software implementations yielded insights on CDSS functionality as well as lessons learned that provided the initial requirements for CDSS capability. By applying a systems engineering (SE) approach, medical scenarios provided in the ConOps and the use cases for software implementation underwent functional decomposition to identify CDSS functionality. Also, systems-based modeling language (SysML) tools such as activity diagrams were developed from the same ConOps and use cases to identify CDSS functionality. The lessons learned from software implementation defined both specific requirements and broad areas of requirements. Within these defined broad requirement areas, further analysis of the SE products identified specific capability that resulted in the final functional requirements. In summary, the software prototypes, functional decomposition of the ConOps and use cases, and SysML diagrams provided the basis for the CDSS requirements developed in FY21. In the upcoming year, these requirements will be refined for their final ExMC baseline review in latter FY22.

Clinical decision support↗

NASA NTRS2022

Structural Shape Sensing from Strain Data Using the Basis Function Method

An aircraft shape must be measured during flight to implement an active trim shape control, such as an active dihedral control for a highly flexible aircraft with a high-aspect-ratio wing, and an active sonic boom control for a supersonic transport aircraft. A basis function method for linear as well as geometrically nonlinear structural shape sensing is proposed in this study. Basis functions can be mode shapes, linear static deformation shapes, or geometrically nonlinear static deformation shapes. The proposed basis function method is validated using a high-aspect-ratio wing, a swept test plate, and the National Aeronautics and Space Administration Low Boom Flight Demonstration mission X-59 Quiet Supersonic Technology (QueSST) aircraft (Lockheed Martin, Bethesda, Maryland). A large structural deformation of a high-aspect-ratio wing is successfully captured using the proposed basis function method with less than 0.3-percentprediction error at the wing-tip section. The basis function method gives excellent deformation prediction, even with stress concentration. Performance of the basis functions is compared using the X-59 stabilator sample case. In most of the sample load cases, static deformations give a better correlation with the target deformation than do mode shapes. Wing shape sensing with sparse strain data is also demonstrated in this study using the X-59 QueSST aircraft. Predicted structural deformations match reasonably with the target deformations even without strain gauges on some structural components. The predicted deformations have a good match with the target deformations.

Chan-gi Pak↗

NASA NTRS2022

Mapping invasive alien species in grassland ecosystems using airborne imaging spectroscopy and remotely observable vegetation functional traits

Lespedeza cuneata (sericea lespedeza; hereafter “sericea”) is an invasive species brought to the U.S. from East Asia in the 1890s to be used as forage. However, it has now become a growing ecological and economic threat in grasslands of several states in the U.S. southern Great Plains including Oklahoma, Kansas, Missouri, and Nebraska. Here, we demonstrate the capability of airborne imaging spectroscopy to map sericea in a large natural grassland within the Tallgrass Prairie Preserve, the largest protected tallgrass prairie in the world, located in northeastern Oklahoma. Through this research, we investigated which remotely observable vegetation functional traits (referring to biochemical, physiological, and structural traits) contribute to distinguishing sericea from cooccurring native species and whether we can detect sericea remotely through quantifying these functional traits using imaging spectroscopic data (also known as hyperspectral data). To achieve these objectives, full-range airborne hyperspectral data with spatial resolution of 1 m were collected from the study area in August 2020. In addition, a total of 12 vegetation functional traits were measured through field sampling for model development. We first identified functional traits that contributed to separating sericea from other species, and then used them in a classification model to detect sericea in our study site. We found total carotenoids (sum of neoxanthin, violaxanthin, antheraxanthin, zeaxanthin, and lutein), chlorophyll a + b (sum of chlorophyll a and chlorophyll b), total nitrogen, canopy height, potassium, and magnesium as the main functional traits contributing to the detection of sericea; an overall classification accuracy of approximately 94% was reported. However, the proposed approach overestimated sericea cover in species-rich plant communities. Overall, our findings demonstrated an essential role for airborne remote sensing in 1) direct mapping of invasive plants and 2) quantifying functional traits associated with success strategies of invasive species. Eventually, experiments like ours can aid in developing large-scale and science-driven management practices to both identify the current extent, and to control the spread of invasive species in grasslands and similar short-stature environments. This will not only improve management practices but will have major societal and economic benefits.

Hamed Gholizadeh↗

NASA NTRSDate not supplied

Validation of Fitness for Duty Standards Using Pre- and Post-Flight Capsule Egress and Suited Functional Performance Tasks in Simulated Reduced Gravity

The transition between gravity environments will involve one of the most complex, high-risk phases of exploration missions. The reduced functional capacity caused by physiological deconditioning adaptations in microgravity coupled with the stressors of re-entry into partial gravity environments will increase risks to crew, even with rigorous adherence to inflight countermeasures. Specifically, two high-risk scenarios may be required to be performed soon after gravity transitions: 1) nominal and/or emergency unassisted capsule egress task after return to Earth, and 2) planetary extravehicular activity (EVA) soon after landing on Mars or the Moon. Quantification of crewmember’s functional performance after long-duration spaceflight is necessary to inform concepts of operations for future exploration missions. The overarching aim of this study is to quantify post-landing functional performance with deconditioning after long-duration ISS missions. This study is broken down into two phases. Phase 1 includes a pilot study to assess the overall feasibility and demonstrate the capability to perform mission-like tasks shortly after landing. Phase 2, the Egress Fitness study, which is part of the Complement of Integrated Protocols for Human Exploration Research (CIPHER), uses a task-based approach to characterize functional performance in long-duration ISS crewmembers before flight and shortly after return to Earth. The pilot and full Egress Fitness study includes pre-flight and post-flight testing of simulated emergency egress out of a functional capsule mockup and a Mars gravity EVA simulation at the Active Response Gravity Offload System (ARGOS) facility. The EVA simulation tasks include suit donning, hatch egress, ladder descent, task board cable operations, baggage transfer over sand/rocky regolith, alignment with a rear entry port, and suit egress. The post-flight simulated capsule egress test occurs 1–4 h after landing and the planetary EVA simulation occurs 18–36 h after landing. The full CIPHER Egress Fitness study has additional pre-flight sessions, longer EVA tasks that include traverse and geology sampling, and post-flight sessions on R+1, 4, and 8 to characterize the timeframe of recovery. The Pilot Egress Fitness study has completed baseline and post-flight testing on four crewmembers. All subjects were able to complete the post-flight simulated planetary EVA; three subjects were able to complete the postflight capsule egress simulation. CIPHER study data collection is ongoing. This study will quantify post-landing functional performance in operationally relevant simulations to help inform future planetary concepts of operations shortly after landing.

egress↗

NASA NTRS2024

Variable Altitude Cognizant Slepian Functions

We present an approach to calculate potential fields on a planet’s surface from regionally confined gradient data at spacecraft altitude, such as measurements of magnetic fields or gravitational acceleration. Our method uses altitude cognizant Slepian functions with a reference radial position that varies as a function of longitude and latitude. This is an evolution from previous altitude cognizant Slepian functions which use a fixed reference radial position. We demonstrate the advantage of these variable altitude cognizant Slepian functions over the fixed altitude cognizant Slepian functions and the classical Slepian functions using numerical tests.

planetary science↗

NASA NTRS2026

Machine Learning for Predicting Team Functioning in HERA Missions

Team functioning is integral to success in future long term space exploration missions. Proactively detecting declines in team functioning can mitigate conflict and ensure mission success. This project developed a speech-based artificial intelligence (AI) system that unobtrusively predicts degradation in team functioning, including performance and cohesion, in the Human Exploration Research Analog (HERA) Campaigns 4 and 5. The AI system conducted automated analysis of the prosodic (tone of voice) and linguistic (language content) components of speech, modeling interpersonal dynamics at both the turn-taking and day-wide levels. We investigated team functioning via observing structured interactions (i.e., multi-mission space exploration vehicle-extra vehicular activity [MMSEV-EVA], team interaction battery [TIB]) and unstructured interactions before the MMSEV-EVA task. We developed machine learning models to predict team functioning (objective task accuracy, self reported team efficacy and self reported team cohesion) by analyzing OpenSmile acoustic features, linguistic descriptors extracted via the linguistic inquiry and word count (LIWC) dictionary, and semantic embeddings. In the TIB, static models using logistic regression and random forests were not able to predict task accuracy, but predicted team efficacy and cohesion during both the decision making and relational tasks to a moderate level (60-70%). Majority voting on the individual turns to predict day long team efficacy further increased accuracies (70-80%). Finally, long short-term memory (LSTM) models showed the best performance across all variables (80-91%), including task performance. In the MMSEV-EVA, static models achieved an accuracy of 60% with majority voting, which increased to 80% through the incorporation of mission day as a variable, accounting for the learning effect. A key finding across both tasks was the "team-dependent" nature of these interactions; models achieved much higher accuracy when trained on prior days of the same team's data rather than attempting to generalize across entirely different teams, with even 1-2 days of prior data per team achieving 5-15% improvement over team-independent models. In addition, the incorporation of pre-task data from the same team also improves model performance, e.g., incorporating data from the decision-making task of the TIB, which preceded the relational task, improved the prediction of team efficacy and cohesion during the latter. We compared model performance when trained on machine-generated data compared to data that had been further corrected by human annotators. Overall, models trained on human-corrected data exhibited a modest improvement in performance, particularly when acoustic features were used. We found no significant correlation between word error rate (WER) and model accuracy (r(55) = -0.08, p = 0.51), but model’s accuracy was significantly higher for medium/high quality transcription (0.74 (SD = 0.48)) compared to the low-quality group (0.64 (SD = 0.36)) (t(63)=2.82, p = 0.006). Based on these, several design recommendation emerge, that could inform Standards at NASA. Models predicting team functioning should incorporate at least one to two days of historical interaction data, include brief pre-task discussions, and explicitly model temporal learning effects, especially for longer operational tasks. Minimum quality standards for automated speech-processing pipelines are needed, given the performance gains observed with manually corrected acoustic data. Finally, systems should leverage both acoustic features and language embeddings in complementary ways, with modality choices and fusion strategies tailored to mission context, task demands, and data quality requirements.

Shrivatsa Mishra↗

DOE OSTI2026

Learning the generating functional for variance reduction in lattice QCD

The generating functional in quantum field theory provides the natural framework for constructing correlation functions as derivatives with respect to source operators. We present a methodology that leverages machine-learned normalizing flows to reduce the variance of arbitrary $N$-point correlation functions of bosonic operators in lattice gauge field theory calculations by encoding a representation of the generating functional. We show that it is possible to systematically approach noiseless estimators of correlation functions in this framework. We demonstrate this methodology with applications to calculations of glueball correlation functions and Wilson loops in Quantum Chromodynamics and Yang-Mills theory. The results show up to three orders of magnitude variance reduction.

Abbott, Ryan [Columbia U.] (ORCID:0000000258778005↗

NASA NTRS2017

New Mathematical Functions for Vacuum System Analysis

A new bivariate function has been found that provides solutions of integrals having the form u (sup minus eta) e (sup u) du which arise when developing predictions for the behavior of pressure within a rigid volume under high vacuum conditions in the presence of venting as well as sources characterized by power law transient decay over the range [0,1] for eta and for u greater than or equal to 0. A few properties of the new function are explored in this work. For instance the eta equals 1/2 case reproduces the Dawson function. In addition, a slight variation of the solution technique reproduces the exponential integral for eta equals 1. The technique used to generate these functions leads to an approach for solving a more general class of nonlinear ordinary differential equations, with the potential for identifying other new functions that solve other integrals.

Dawson Function↗

DOE OSTI2026

DNA Crystals as a Template for Patterned Functional Materials

DNA nanotechnology offers a wide toolkit of molecular functionalities and scales, including intricate motifs less than 10 nm and periodic structures exceeding 100 µm. At larger scales, however, there are often significant tradeoffs for DNA structures, namely stability and mechanical strength. This work describes the design, synthesis, and characterization of a functionalized DNA crystal. Using a ligated DNA crystal grants significant freedom for various functional materials to be applied, in this case, semiconducting cadmium sulfide and palladium metal. Properties investigated in this study include stability, mechanical strength, and optoelectronic properties such as photoluminescence (PL) and electric conductivity. Significant changes are observed based on the functional material applied to DNA crystals. The Young's modulus of the crystal varies by about five orders of magnitude when functionalized with palladium. PL and semiconductive behaviors were observed when cadmium sulfide was attached. These crystals represent an expansion of the capabilities of DNA structures at these length scales, and additionally a platform for future studies exchanging the materials or altering the ligation scheme.

CdS↗

DOE OSTI2025

The developments in modifying functionality of lignin and its application in biocomposites

With the advancement of sustainable material innovations, renewable natural biopolymers are gradually replacing traditional metal and petroleum-based synthetic materials due to their environmental friendliness, biodegradability, and economic advantages. Lignin, the second most abundant natural aromatic polymer in the plant kingdom, has emerged as a key candidate raw material for the development of green polymer systems because of its unique phenylpropane unit network structure, high carbon content, and rich functional group characteristics. However, challenges such as the inherent structural complexity, chemical inertness, and uneven molecular weight distribution of lignin limit its direct application. By employing modification strategies such as chemical functionalization and physical regulation, researchers can precisely control its reactivity, thermal stability, and interfacial compatibility, enabling the preparation of high-performance lignin-based functional composites. Here, this paper systematically reviews the principles and methodological advancements in lignin's multi-dimensional modification technology. It analyzes the mechanisms by which various chemical and physical modification techniques enhance the mechanical properties, functional responsiveness, and environmental adaptability of materials, and discusses innovative applications in fields such as intelligent packaging, biomedical materials, and energy storage devices. Furthermore, this review addresses the key challenges encountered in the high-value transformation of lignin, with the aim of offering a theoretical framework and technical pathway for the transformative development of lignin from agricultural and forestry by-products to functional material platforms.

Functional composites↗

DOE OSTI2024

Monte Carlo Explicitly Correlated Second-Order Many-Body Green’s Function Calculations of Semiconductor Band Gaps

A systematically converging series of ab initio, post-density-functional, size-consistent, electron-correlated approximations is desired for predictive computing of felectronic band structures of insulating, semiconducting, and metallic solids. A series that meets all of these desiderata (except the applicability to metals) is ab initio many-body Green's function theory based on Gaussian-type-orbital (GTO) basis sets. Here, its leading-order approximation, the second-order Green's function (GF2) method in the diagonal and frequency-independent approximations with the aug-cc-pVDZ basis set, is applied to the fundamental band gaps of three semiconductors (diamond, silicon, and silicon carbide in the zincblende structure) using cluster models. Corrections are made to the basis-set-incompleteness errors by the explicit-correlation (F12) ansatz (GF2-F12) for the valence band edges. The crystals are modeled as surface-passivated clusters of increasing sizes, whose wave functions are expanded by up to 2709 GTO basis functions. Immense computational costs of these calculations are overcome by the highly scalable stochastic algorithm of the Monte Carlo GF2-F12 method, whose operation cost per state increases only as a cubic power of system size, which has a tiny memory footprint and easily achieves near-perfect parallel efficiency on thousands of CPUs or on hundreds of GPUs. The correlated, F12-corrected highest-occupied and lowest-unoccupied molecular-orbital energy (HOMO-LUMO) gap is 5.78 ± 0.07 eV for C 87 H 76 as compared with the experimental value of the fundamental (indirect) band gap of bulk diamond at 5.48 eV. The correlated, F12-corrected HOMO-LUMO gaps for Si 75 H 76 and Si 32 C 43 H 76 are 2.56 ± 0.15 eV and 3.50 ± 0.12 eV, respectively, which are expected to decrease further with increasing cluster sizes. As a result, the experimental fundamental (indirect) band gaps of bulk silicon and silicon carbide are 1.17 eV and 2.42 eV, respectively.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2025

Carbene Functionalization of Monolayer Tungsten Disulfide for Enhanced Quantum Emission

Semiconducting two-dimensional (2D) transition metal dichalcogenides (TMDs) are promising materials for an array of applications, ranging from conventional field-effect transistors, photodetectors, and light-emitting diodes to their more recent use in quantum photonic technologies. Chemical functionalization of 2D TMDs with organic ligands and adlayers provides an additional means for customizing their electronic and optical properties. While many pathways have been reported for the chemical functionalization of 2D TMDs, their frequent reliance on solution-based methods results in limited control over adlayer thickness and coverage, thus hindering utility in high-performance applications. Here, in this study, we describe the vapor-phase functionalization of a 2D TMD with carbene ligands, specifically tungsten disulfide (WS 2 ) with N-heterocyclic carbenes (NHCs), resulting in molecularly smooth, thin, and uniform adlayers. Reacting NHCs with monolayer WS 2 reduces the broad photoluminescence background observed at cryogenic temperatures by 58%, which facilitates the detection of single-photon emitters from strained monolayer WS 2 , as indicated by second order correlation values ( g (2) ) as low as 0.17 ± 0.07. Chemical characterization coupled with density functional theory calculations suggests that the NHC adlayer has a dual defect-passivation and doping effect on monolayer WS 2 that results in enhanced single-photon emission. Overall, this study establishes vapor-phase carbene functionalization as a homogeneous surface modification scheme for tailoring the quantum emission properties of semiconducting 2D TMDs.

N-heterocyclic carbenes↗

DOE OSTI2024

LevSeq: Rapid Generation of Sequence-Function Data for Directed Evolution and Machine Learning

Sequence-function data provides valuable information about the protein functional landscape but is rarely obtained during directed evolution campaigns. Here, we present Long-read every variant Sequencing (LevSeq), a pipeline that combines a dual barcoding strategy with nanopore sequencing to rapidly generate sequence-function data for entire protein-coding genes. LevSeq integrates into existing protein engineering workflows and comes with open-source software for data analysis and visualization. The pipeline facilitates data-driven protein engineering by consolidating sequence-function data to inform directed evolution and provide the requisite data for machine learning-guided protein engineering (MLPE). LevSeq enables quality control of mutagenesis libraries prior to screening, which reduces time and resource costs. Simulation studies demonstrate LevSeq’s ability to accurately detect variants under various experimental conditions. Lastly, we show LevSeq’s utility in engineering protoglobins for new-to-nature chemistry. Widespread adoption of LevSeq and sharing of the data will enhance our understanding of protein sequence-function landscapes and empower data-driven directed evolution.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2025

Electron capture of superheavy nuclei with realistic lepton wave functions

The superheavy nuclei push the periodic table of the elements and the chart of the nuclides to their limits, providing a unique laboratory for studies of the electron-nucleus interactions. The most important weak decay mode in known superheavy nuclei is electron capture (EC). In the standard calculations of EC, the lepton wave functions are usually considered in the lowest-order approximation. In this work, we investigate the sensitivity of EC rates on the choice of the electron wave functions by (i) assuming the single-particle approximation for the electron wave functions, and (ii) carrying out Dirac-Hartree-Fock (DHF) calculations. The nuclear response is generated based on the state-of-the-art quasiparticle random phase approximation employing relativistic nuclear energy density functional theory. Here, we show that using the improved lepton wave functions reduces the EC rates up to 40% in the superheavy nucleus oganesson (𝑍=118). Interestingly, because of screening effects, the difference between the EC rates obtained with the DHF and single-particle calculations is fairly small.

Atomic orbital↗