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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 55 records · Page 3
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Incoherent nonadiabatic to coherent adiabatic transition of electron transfer in colloidal quantum dot molecules

Electron transfer is a fundamental process in chemistry, biology, and physics. One of the most intriguing questions concerns the realization of the transitions between nonadiabatic and adiabatic regimes of electron transfer. Using colloidal quantum dot molecules, we computationally demonstrate how the hybridization energy (electronic coupling) can be tuned by changing the neck dimensions and/or the quantum dot sizes. This provides a handle to tune the electron transfer from the incoherent nonadiabatic regime to the coherent adiabatic regime in a single system. We develop an atomistic model to account for several states and couplings to the lattice vibrations and utilize the mean-field mixed quantum-classical method to describe the charge transfer dynamics. Here, we show that charge transfer rates increase by several orders of magnitude as the system is driven to the coherent, adiabatic limit, even at elevated temperatures, and delineate the inter-dot and torsional acoustic modes that couple most strongly to the charge transfer dynamics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Direct-bonded diamond membranes for heterogeneous quantum and electronic technologies

Diamond has superlative material properties for a broad range of quantum and electronic technologies. However, heteroepitaxial growth of single crystal diamond remains limited, impeding integration and evolution of diamond-based technologies. Here, we directly bond single-crystal diamond membranes to a wide variety of materials including silicon, fused silica, sapphire, thermal oxide, and lithium niobate. Our bonding process combines customized membrane synthesis, transfer, and dry surface functionalization, allowing for minimal contamination while providing pathways for near unity yield and scalability. We generate bonded crystalline membranes with thickness as low as 10 nm, sub-nm interfacial regions, and nanometer-scale thickness variability over 200 by 200 μm 2 areas. We measure spin coherence times T 2 for nitrogen vacancy centers in 150 nm-thick bonded membranes of up to 623 ± 21 μs, suitable for advanced quantum applications. We demonstrate multiple methods for integrating high quality factor nanophotonic cavities with the diamond heterostructures, highlighting the platform versatility in quantum photonic applications. Furthermore, we show that our ultra-thin diamond membranes are compatible with total internal reflection fluorescence (TIRF) microscopy, which enables interfacing coherent diamond quantum sensors with living cells while rejecting unwanted background luminescence. The processes demonstrated herein provide a full toolkit to synthesize heterogeneous diamond-based hybrid systems for quantum and electronic technologies.

color center↗
DOE OSTI2022

Nanoscale electric field imaging with an ambient scanning quantum sensor microscope

Nitrogen-vacancy (NV) center in diamond is a promising quantum sensor with remarkably versatile sensing capabilities. While scanning NV magnetometry is well-established, NV electrometry has been so far limited to bulk diamonds. Here we demonstrate imaging external alternating (AC) and direct (DC) electric fields with a single NV at the apex of a diamond scanning tip under ambient conditions. A strong electric field screening effect is observed at low frequencies. We quantitatively measure its frequency dependence and overcome this screening by mechanically oscillating the tip for imaging DC fields. Our scanning NV electrometry achieved an AC E-field sensitivity of 26 mV μm -1 Hz -1/2 , a DC E-field gradient sensitivity of 2 V μm -2 Hz -1/2 , and sub-100 nm resolution limited by the NV-sample distance. Our work represents an important step toward building a scanning-probe-based multimodal quantum sensing platform.

47 OTHER INSTRUMENTATION↗
DOE OSTI2023

How an electrical current can stabilize a molecular nanojunction

Molecular junctions at the brink of their stability typically undergo structural changes that affect their conductance properties. This effect provides a feedback mechanism that can stabilize molecular junctions against current-induced bond-rupture.

Chemistry↗
DOE OSTI2022

Hybridization and deconfinement in colloidal quantum dot molecules

The structural, electronic, and optical properties of CdSe/CdS core–shell colloidal quantum dot molecules, a new class of coupled quantum dot dimers, are explored using atomistic approaches. Unlike the case of dimers grown by molecular beam epitaxy, simulated strain profile maps of free-standing colloidal dimers show negligible additional strain resulting from the attachment. Further, the electronic properties of the relaxed dimers are described within a semiempirical pseudopotential model combined with the Bethe–Salpeter equation within the static screening approximation to account for electron–hole correlations. The interplay of strain, hybridization (tunneling splitting), quantum confinement, and electron–hole binding energies on the optical properties is analyzed and discussed. The effects of the dimensions of the neck connecting the two quantum dot building blocks, as well as the shell thickness, are studied.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Engineering spin coherence in core-shell diamond nanocrystals

Fluorescent diamond nanocrystals can host spin qubit sensors capable of probing the physical properties of biological systems with nanoscale spatial resolution. Sub-100 nm diamond nanosensors can readily be delivered into intact cells and even living organisms. However, applications beyond current proof-of-principle experiments require a substantial increase in sensitivity, which is limited by surface induced charge instability and electron-spin dephasing. In this work, we utilize engineered core-shell structures to achieve a drastic increase in qubit coherence times (T 2 ) from 1.1 to 35 μs in bare nanodiamonds to upward of 52 to 87 μs. We use electron-paramagnetic-resonance results to present a band bending model and connect silica encapsulation to the removal of deleterious mid-gap surface states that are negatively affecting the qubit’s spin properties. Combined with a 1.9-fold increase in particle luminescence these advances correspond to up to two-order-of-magnitude reduction in integration time. Probing qubit dynamics at a single particle level further reveals that the noise characteristics fundamentally change from a bath with spins that rearrange their spatial configuration during the course of an experiment to a more dilute static bath. The observed results shed light on the underlying mechanisms governing fluorescence and spin properties in diamond nanocrystals and offer an effective noise mitigation strategy based on engineered core-shell structures.

core-shell↗
DOE OSTI2024

Functionally graded magnetic materials: a perspective to advance charged particle optics through compositional engineering

Additive manufacturing has ushered in a new paradigm of bottom-up materials-by-design of spatially non-uniform materials. Functionally graded materials have locally tailored compositions to provide optimized global properties and performance. In this letter, we propose an opportunity for the application of graded magnetic materials as lens elements for charged particle optics. A Hiperco50/Hymu80 (FeCo-2 V/Fe-80Ni-5Mo) graded magnetic alloy was successfully additively manufactured via Laser Directed Energy Deposition with spatially varying magnetic properties. The compositional gradient is then applied using computational simulations to demonstrate how a tailored material can enhance the magnetic performance of a critical, image-forming component of a transmission electron microscope.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Instant folded strings, dark energy and a cyclic bouncing universe

We present a wholly self-consistent, complete cyclic bouncing cosmology based on components drawn from string theory and constructed in a way that is under perturbative control throughout (e.g., with temperature much less than the string scale and string coupling g s ≪ 1 at all times). The cyclic evolution is governed by standard dilaton-gravity in (3+1)-dimensions with a perturbatively generated potential and a coupling between the dilaton and a second field that becomes massless at ϕ = ϕ ESP , resulting in an enhanced symmetry point (ESP) that prevents the dilaton from running all the way to zero coupling. A central role is played by instant folded strings (IFSs) — fundamental strings with the unusual property of being much lighter than the string mass while extending far beyond the string length, and violating the Null Energy Condition (NEC). IFSs are produced classically when the string coupling grows with time, which occurs at two critical points in each cycle. In turn, they fulfill a dual function: Enabling cosmological bounces and initiating transient epochs of dark-energy domination that naturally transition into slow contraction. The resulting cosmology eliminates the cosmic singularity and multiverse problems of big bang inflationary models and robustly predicts time-varying IFS-induced dark energy and the absence of primordial B-mode polarization in the cosmic microwave background.

alternatives to inflation↗
DOE OSTI2023

Local, regional, and global adaptations to a compound pandemic-weather stress event

Global food security can be threatened by short-term extreme events that negatively impact food production, food purchasing power, and agricultural economic activity. At the same time, environmental pollutants like greenhouse gases (GHGs) can be reduced due to the same short-term extreme stressors. Stress events include pandemics like COVID-19 and widespread droughts like those experienced in 2015. Here we consider the question: what if COVID-19 had co-occurred with a 2015-like drought year? Using a coupled biophysical-economic modeling framework, we evaluate how this compound stress would alter both agricultural sector GHG emissions and change the number of undernourished people worldwide. We further consider three interdependent adaptation options: local water use for crop production, regional shifts in cropland area, and global trade of agricultural products. We find that GHG emissions decline due to reduced economic activity in the agricultural sector, but this is paired with large increases in undernourished populations in developing nations. Local and regional adaptations that make use of natural resources enable global-scale reductions in impacted populations via increased global trade.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Global drivers of local water stresses and global responses to local water policies in the United States

Abstract The rapid depletion of US groundwater resources and rising number of dying wells in the Western US brings attention to the significance of groundwater governance and sustainability restrictions. However, such restrictions on groundwater withdrawals are likely to generate spillover effects causing further environmental stresses in other locations and adding to the complexity of sustainability challenges. The goal of this paper is to improve our understanding of the implications of growing global food demand for local sustainability stresses and the implications of local sustainability policies for local, regional, and global food production, land use, and prices. We employ SIMPLE-G-US (Simplified International Model of agricultural Prices, Land use, and the Environment—Gridded version for the United States) to distangle the significance or remote changes in population and income for irrigation and water resources in the US. Then we examine the local-to-global impacts of potential US groundwater sustainability policies. We find that developments in international markets are significant, as more than half of US sustainability stresses by 2050 are caused by increased commodity demand from abroad. Furthermore, a US sustainable groundwater policy can cause overseas spillovers of US production, thereby potentially contributing to environmental stresses elsewhere, even as groundwater stress in the US is alleviated. These unintended consequences could include deforestation due to cropland expansion, as well as degradation in water quality due to intensification of production in non-targeted areas.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Traffic Control via Connected and Automated Vehicles (CAVs): An Open-Road Field Experiment with 100 CAVs

The CIRCLES project aims to reduce instabilities in traffic flow, which are naturally occurring phenomena due to human driving behavior. Also called “phantom jams” or “stop-and-go waves,” these instabilities are a significant source of wasted energy. Toward this goal, the CIRCLES project designed a control system, referred to as the MegaController by the CIRCLES team, that could be deployed in real traffic. Our field experiment, the MegaVanderTest (MVT), leveraged a heterogeneous fleet of 100 longitudinally controlled vehicles as Lagrangian traffic actuators, each of which ran a controller with the architecture described in this article. The MegaController is a hierarchical control architecture that consists of two main layers. The upper layer is called the Speed Planner and is a centralized optimal control algorithm. It assigns speed targets to the vehicles, conveyed through the LTE cellular network. The lower layer is a control layer, running on each vehicle. It performs local actuation by overriding the stock adaptive cruise controller, using the stock onboard sensors. The Speed Planner ingests live data feeds provided by third parties as well as data from our own control vehicles and uses both to perform the speed assignment. The architecture of the Speed Planner allows for the modular use of standard control techniques, such as optimal control, model predictive control (MPC), kernel methods, and others. The architecture of the local controller allows for the flexible implementation of local controllers. Corresponding techniques include deep reinforcement learning (RL), MPC, and explicit controllers. Depending on the vehicle architecture, all onboard sensing data can be accessed by the local controllers or only some. Likewise, control inputs vary across different automakers, with inputs ranging from torque or acceleration requests for some cars to electronic selection of adaptive cruise control (ACC) setpoints in others. The proposed architecture technically allows for the combination of all possible settings proposed previously, that is {Speed Planner algorithms} × {local Vehicle Controller algorithms} × {full or partial sensing} × {torque or speed control}. As a result, most configurations were tested throughout the ramp up to the MegaVandertest (MVT).

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2025

Hierarchical Speed Planner for Automated Vehicles: A Framework for Lagrangian Variable Speed Limit in Mixed-Autonomy Traffic

Here, this article presents a novel hierarchical speed planning framework for variable speed limits in mixed-autonomy traffic environments, leveraging server-side macroscopic control and vehicle-side microscopic execution. The framework integrates real-time traffic state estimation (TSE) and reinforcement learning (RL)-based control to mitigate congestion and improve traffic flow. A TSE enhancement module combines macroscopic data from sources like INRIX with high-resolution observations from connected autonomous vehicles (CAVs), enabling predictive modeling to address latency and noise. The target speed design module employs kernel smoothing and a buffer zone strategy to optimize traffic density and flow around bottlenecks. The proposed system was validated in the largest open-road test to date with 100 CAVs, demonstrating an overall 8% traffic density decrease, with a specific decrease of 7% upstream, 10% downstream, and a 52% decrease during the congestion formation phase at bottlenecks.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2023

Guest Editorial Special Issue on Plenary, Invited, and Tutorial Papers From ICOPS 2022

The IEEE International Conference on Plasma Science (ICOPS) is an annual meeting of plasma physics researchers with an emphasis on various applications of plasma science and technology. This meeting is organized by the Plasma Science and Application Committee (PSAC) of the IEEE Nuclear and Plasma Sciences Society (NPSS).

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Inferring plant–plant interactions using remote sensing

Rapid technological advancements and increasing data availability have improved the capacity to monitor and evaluate Earth's ecology via remote sensing. However, remote sensing is notoriously ‘blind’ to fine-scale ecological processes such as interactions among plants, which encompass a central topic in ecology. Here, we discuss how remote sensing technologies can help infer plant–plant interactions and their roles in shaping plant-based systems at individual, community and landscape levels. At each of these levels, we outline the key attributes of ecosystems that emerge as a product of plant–plant interactions and could possibly be detected by remote sensing data. We review the theoretical bases, approaches and prospects of how inference of plant–plant interactions can be assessed remotely. At the individual level, we illustrate how close-range remote sensing tools can help to infer plant–plant interactions, especially in experimental settings. At the community level, we use forests to illustrate how remotely sensed community structure can be used to infer dominant interactions as a fundamental force in shaping plant communities. At the landscape level, we highlight how remotely sensed attributes of vegetation states and spatial vegetation patterns can be used to assess the role of local plant–plant interactions in shaping landscape ecological systems. Synthesis . Remote sensing extends the domain of plant ecology to broader and finer spatial scales, assisting to scale ecological patterns and search for generic rules. Robust remote sensing approaches are likely to extend our understanding of how plant–plant interactions shape ecological processes across scales—from individuals to landscapes. Combining these approaches with theories, models, experiments, data-driven approaches and data analysis algorithms will firmly embed remote sensing techniques into ecological context and open new pathways to better understand biotic interactions.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

The protein structurome of Orthornavirae and its dark matter

Metatranscriptomics is uncovering more and more diverse families of viruses with RNA genomes comprising the viral kingdom Orthornavirae in the realm Riboviria. Thorough protein annotation and comparison are essential to get insights into the functions of viral proteins and virus evolution. In addition to sequence- and hmm profile-based methods, protein structure comparison adds a powerful tool to uncover protein functions and relationships. We constructed an Orthornavirae “structurome” consisting of already annotated as well as unannotated (“dark matter”) proteins and domains encoded in viral genomes. We used protein structure modeling and similarity searches to illuminate the remaining dark matter in hundreds of thousands of orthornavirus genomes. The vast majority of the dark matter domains showed either “generic” folds, such as single α-helices, or no high confidence structure predictions. Nevertheless, a variety of lineage-specific globular domains that were new either to orthornaviruses in general or to particular virus families were identified within the proteomic dark matter of orthornaviruses, including several predicted nucleic acid-binding domains and nucleases. In addition, we identified a case of exaptation of a cellular nucleoside monophosphate kinase as an RNA-binding protein in several virus families. Notwithstanding the continuing discovery of numerous orthornaviruses, it appears that all the protein domains conserved in large groups of viruses have already been identified. The rest of the viral proteome seems to be dominated by poorly structured domains including intrinsically disordered ones that likely mediate specific virus-host interactions.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

RolyPoly (rp) v0.1.0

The Rolypoly pipeline is designed to process raw RNA-seq data and identify potential RNA viral sequences. It is split into several self contained steps: 1. input data filtering and QC, 2. Genome assembly and refinement, 3. Assembly filtering, 4. Mapping to known RNA viral genomes, 5. Searching for RNA viral marker genes. 6. Genome functional and structural annotation. 6. Report preparation and potential downstream analysis The last module, may include taxonomic assignment, host range estimation, and phenotypic prediction. There are many similar software, but they focus on human related viruses, and lack the downstream applications or differ in their sensitivity. The initial user base are non-computational microbial ecologists who wish to better understand the potential RNA viruses in their own generated samples.

Neri, Uri↗