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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 235 records · Page 13
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Analytical model and dynamical phase-field simulation of terahertz transmission across ferroelectrics

Here, we theoretically investigate the steady-state transmission of continuous terahertz (THz) wave across a freestanding ferroelectric slab. Based on the Landau-Ginzburg-Devonshire theory of ferroelectrics and the coupled equations of motion for polarization and electromagnetic (EM) waves, we derive the analytical expressions of the frequency- and thickness-dependent dielectric susceptibility and transmission coefficient at the thin slab limit in the harmonic excitation regime. When the slab thickness is much smaller than the THz wavelength in the ferroelectric, the analytical predictions agree well with the numerical simulations from a dynamical phase-field model that incorporates the coupled dynamics of strain, polarization, and EM wave in multiphase systems. At larger thicknesses, the transmission is mainly determined by the frequency-dependent attenuation of THz waves in the ferroelectric and the formation of a standing polarization/THz wave. Our results advance the understanding of the interaction between THz wave and ferroelectrics and suggest the potential of exploiting ferroelectrics to achieve low-heat-dissipation, nonvolatile voltage modulation of THz transmission for high-data-rate wireless communication.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Two-Photon Spontaneous Emission in Atomically Thin Plasmonic Nanostructures

The ability to harness light-matter interactions at the few-photon level plays a pivotal role in quantum technologies. Single photons—the most elementary states of light—can be generated on demand in atomic and solid state emitters. Two-photon states are also key quantum assets, but achieving them in individual emitters is challenging because their generation rate is much slower than competing one-photon processes. We demonstrate that atomically thin plasmonic nanostructures can harness two-photon spontaneous emission, resulting in giant far field two-photon production, a wealth of resonant modes enabling tailored photonic and plasmonic entangled states, and plasmon-assisted single-photon creation orders of magnitude more efficient than standard one-photon emission. We unravel the two-photon spontaneous emission channels and show that their spectral line shapes emerge from an intricate interplay between Fano and Lorentzian resonances. Enhanced two-photon spontaneous emission in two-dimensional nanostructures paves the way to an alternative efficient source of light-matter entanglement for on-chip quantum information processing and free-space quantum communications.

36 MATERIALS SCIENCE↗
DOE OSTI2023

The 2023 terahertz science and technology roadmap

Abstract Terahertz (THz) radiation encompasses a wide spectral range within the electromagnetic spectrum that extends from microwaves to the far infrared (100 GHz–∼30 THz). Within its frequency boundaries exist a broad variety of scientific disciplines that have presented, and continue to present, technical challenges to researchers. During the past 50 years, for instance, the demands of the scientific community have substantially evolved and with a need for advanced instrumentation to support radio astronomy, Earth observation, weather forecasting, security imaging, telecommunications, non-destructive device testing and much more. Furthermore, applications have required an emergence of technology from the laboratory environment to production-scale supply and in-the-field deployments ranging from harsh ground-based locations to deep space. In addressing these requirements, the research and development community has advanced related technology and bridged the transition between electronics and photonics that high frequency operation demands. The multidisciplinary nature of THz work was our stimulus for creating the 2017 THz Science and Technology Roadmap (Dhillon et al 2017 J. Phys. D: Appl. Phys. 50 043001). As one might envisage, though, there remains much to explore both scientifically and technically and the field has continued to develop and expand rapidly. It is timely, therefore, to revise our previous roadmap and in this 2023 version we both provide an update on key developments in established technical areas that have important scientific and public benefit, and highlight new and emerging areas that show particular promise. The developments that we describe thus span from fundamental scientific research, such as THz astronomy and the emergent area of THz quantum optics, to highly applied and commercially and societally impactful subjects that include 6G THz communications, medical imaging, and climate monitoring and prediction. Our Roadmap vision draws upon the expertise and perspective of multiple international specialists that together provide an overview of past developments and the likely challenges facing the field of THz science and technology in future decades. The document is written in a form that is accessible to policy makers who wish to gain an overview of the current state of the THz art, and for the non-specialist and curious who wish to understand available technology and challenges. A such, our experts deliver a ‘snapshot’ introduction to the current status of the field and provide suggestions for exciting future technical development directions. Ultimately, we intend the Roadmap to portray the advantages and benefits of the THz domain and to stimulate further exploration of the field in support of scientific research and commercial realisation.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Quantum capacities of transducers

Abstract High-performance quantum transducers, which faithfully convert quantum information between disparate physical carriers, are essential in quantum science and technology. Different figures of merit, including efficiency, bandwidth, and added noise, are typically used to characterize the transducers’ ability to transfer quantum information. Here we utilize quantum capacity, the highest achievable qubit communication rate through a channel, to define a single metric that unifies various criteria of a desirable transducer. Using the continuous-time quantum capacities of bosonic pure-loss channels as benchmarks, we investigate the optimal designs of generic quantum transduction schemes implemented by transmitting external signals through a coupled bosonic chain. With physical constraints on the maximal coupling rate $${g}_{\max }$$ g max , the highest continuous-time quantum capacity $${Q}^{\max }\approx 31.4{g}_{\max }$$ Q max ≈ 31.4 g max is achieved by transducers with a maximally flat conversion frequency response, analogous to Butterworth electric filters. We further investigate the effect of thermal noise on the performance of transducers.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Fusion Materials Semiannual Progress Report for the Period Ending June 30, 2023

This is the seventy-fourth in a series of semiannual technical progress reports on fusion materials science activity supported by the Fusion Energy Sciences Program of the U.S. Department of Energy. It covers the period ending June 30, 2023. This report focuses on research addressing the effects on materials properties and performance of exposure to the neutronic, thermal and chemical environments anticipated in the chambers of fusion experiments and energy systems. This research is a major element of the national effort to establish the materials knowledge base for an economically and environmentally attractive fusion energy source. Research activities on issues related to the interaction of materials with plasmas are reported separately. The results reported are the products of a national effort involving a number of national laboratories and universities. A large fraction of this work, particularly in relation to fission reactor irradiations, is carried out collaboratively with partners in Japan, Russia, and the European Union. The purpose of this series of reports is to provide a working technical record for the use of program participants, and to provide a means of communicating the efforts of fusion materials scientists to the broader fusion community, both nationally and worldwide.

36 MATERIALS SCIENCE↗
DOE OSTI2025

32 examples of LLM applications in materials science and chemistry: towards automation, assistants, agents, and accelerated scientific discovery

Abstract Large language models (LLMs) are reshaping many aspects of materials science and chemistry research, enabling advances in molecular property prediction, materials design, scientific automation, knowledge extraction, and more. Recent developments demonstrate that the latest class of models are able to integrate structured and unstructured data, assist in hypothesis generation, and streamline research workflows. To explore the frontier of LLM capabilities across the research lifecycle, we review applications of LLMs through 32 total projects developed during the second annual LLM hackathon for applications in materials science and chemistry, a global hybrid event. These projects spanned seven key research areas: (1) molecular and material property prediction, (2) molecular and material design, (3) automation and novel interfaces, (4) scientific communication and education, (5) research data management and automation, (6) hypothesis generation and evaluation, and (7) knowledge extraction and reasoning from the scientific literature. Collectively, these applications illustrate how LLMs serve as versatile predictive models, platforms for rapid prototyping of domain-specific tools, and much more. In particular, improvements in both open source and proprietary LLM performance through the addition of reasoning, additional training data, and new techniques have expanded effectiveness, particularly in low-data environments and interdisciplinary research. As LLMs continue to improve, their integration into scientific workflows presents both new opportunities and new challenges, requiring ongoing exploration, continued refinement, and further research to address reliability, interpretability, and reproducibility.

Computer Science↗
DOE OSTI2022

Transition metal impurities in silicon: computational search for a semiconductor qubit

Abstract Semiconductors offer a promising platform for physical implementation of qubits, but their broad adoption is presently hindered by limited scalability and/or very low operating temperatures. Learning from the nitrogen-vacancy centers in diamond, our goal is to find equivalent optically active point defect centers in crystalline silicon, which could be advantageous for their scalability and integration with classical devices. Transition metal (TM) impurities in silicon are common paramagnetic deep defects, but a comprehensive theoretical study of the whole 3 d series that considers generalized Koopmans’ condition is missing. We apply the HSE06(+U) method to examine their potential as optically active spin qubits and identify seven TM impurities that have optically allowed triplet–triplet transitions within the silicon band gap. These results provide the first step toward silicon-based qubits with higher operating temperatures for quantum sensing. Additionally, these point defects could lead to spin-photon interfaces in silicon-based qubits and devices for mid-infrared free-space communications.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Development of uncertainty-aware equation-of-state models: Application to copper

Sophisticated hydrodynamic codes are commonly used to understand and predict events relevant to natural and applied sciences. The degree to which these simulations reflect reality, however, is dependent on how well we understand the materials and underlying physics involved. These research communities need material models that communicate the uncertainty in the physical properties, which at their basest form comes from the uncertainty in the underlying experimental measurements. Additionally, we have constructed a new framework for using both experimental measurements and the associated experimental uncertainties to build equation-of-state models that reflect not only current best measurements but also the accuracy of those measurements. This method had been used to construct an ensemble of equation-of-state models for copper that communicates the experimental uncertainties in the data through the equation-of-state model, which is available for application in any simulation metric of interest.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Overview of the Second Workshop on Scholarly Document Processing

With the ever-increasing pace of research and high volume of scholarly communication, scholars face a daunting task. Not only must they keep up with the growing literature in their own and related fields, scholars increasingly also need to rebut pseudo-science and disinformation. These needs have motivated an increasing focus on computational methods for enhancing search, summarization, and analysis of scholarly documents. However, the various strands of research on scholarly document processing remain fragmented. To reach out to the broader NLP and AI/ML community, pool distributed efforts in this area, and enable shared access to published research, we held the 2nd Workshop on Scholarly Document Processing (SDP) at NAACL 2021 as a virtual event (https://sdproc.org/2021/). The SDP workshop consisted of a research track, three invited talks, and three Shared Tasks (LongSumm 2021, SCIVER, and 3C). The program was geared towards the application of NLP, information retrieval, and data mining for scholarly documents, with an emphasis on identifying and providing solutions to open challenges.

Beltagy, Iz↗
DOE OSTI2021

Special Issue: 10th Anniversary of Atmosphere: Climatology and Meteorology

During the last decade, the number of open access science journals has increased, and these have become an avenue for publishing quality science in a relatively fast and economical way. The Multidisciplinary Digital Publishing Institute (MDPI) journal Atmosphere published its first volume in 2010, and recently celebrated 10 years with the publication of this special commemorative issue. Atmosphere is a peer reviewed, open access journal described as cross disciplinary. Furthermore, the journal attracts authorship from across the globe. During the first few years, the regular issue of Atmosphere was a quarterly publication, but, by 2019, was issued each month. Furthermore, the journal publishes research articles and notes, communications, review articles, and case studies, as well as timely Special Issues.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

BLDAP Intro to Python/Data Science Curriculum v1

The Github repository contains the Jupyter notebooks for the intro to Python / Data Science course for Berkeley Lab Director's Apprenticeship Program (BLDAP). This course is designed for students with little to no experience in coding to learn skills in Python necessary for data science. Students utilize Jupyter notebooks throughout the course. The overall goal is for students to learn how to use Python to clean, analyze, and visualize large data sets in order to communicate effectively their conclusions about the data set. Students apply the skills they learned on actual data sets provided by researchers in Berkeley Lab.

Hales, Laurel [Lawrence Berkeley National Laborato↗
DOE OSTI2022

Science and Solutions for a Planet Under Pressure: Synthetic Research, Analytics, and Community Engagement on Five Priority Theme Areas

Support from the Department of Energy proved instrumental in supporting the work of Global Council for Science and the Environment (GCSE) on synthetic research, analysis, and community engagement, oriented around the themes and discussions from the GCSE Drawdown 2021 Conference — Research to Action: Science and Solutions for a Planet Under Pressure. These efforts helped inform and enhance the societal relevance of the knowledge that has been generated through the conference and, at the same time, advance the scientific insights acquired through synthesis and scientific translation efforts. The work centered on three main objectives: 1) documentation of findings from the completed GCSE 2021, culminating in the publication of a synthesis report; 2) development and vetting of integrated use cases that illustrate synthesis methods and enable scientific outreach, communications, and translational discussions among universities and the broader research community; and 3) strengthening the scientific basis for energy education research by sharing findings in university-educator fora.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Adaptive methods of generating complex light arrays

Structured light arrays of various shapes have been a cornerstone in optical science, driven by the complexities of precise and adaptable generation. This study introduces an approach using a spatial light modulator (SLM) as a generator for these arrays. By projecting a holographic mask onto the SLM, it functions simultaneously as an optical convolution device, focusing mechanism, and structured light beam mask. Our approach offers unmatched versatility, allowing for the experimental fabrication of traditional beam arrays like azimuthal Laguerre–Gaussian (LG), Bessel–Gaussian (BG), and Hermite–Gauss (HG) in the far-field. Notably, it has enabled a method of generating Ince–Gauss (IG) and LG radial mode beam arrays using a convolution solution. Our system provides exceptional control over array periodicity and intensity distribution, bypassing the Talbot self-imaging phenomenon seen in traditional setups. We provide an in-depth theoretical discussion, supported by empirical evidence, of our far-field results. This method has vast potential for applications in optical communication, data processing, and multi-particle manipulation. It paves the way for rapid generation of structured light with high spatial frequencies and complex shapes, promising transformative advances in these domains.

Optics↗
DOE OSTI2026

Structural and compositional complexities of hierarchical self-assembly: A hypergraph approach

Programmable self-assembly enables the construction of complex molecular, supramolecular, and crystalline architectures from well-designed building blocks. In this work, we introduce a hypergraph-based formalism, Blocks & Bonds (B&B), which generalizes classical chemical graph theory by incorporating directed and multicolored interactions, internal symmetries, and hierarchical organization. Within this framework, we develop the Structure Code (SC), a compact and versatile language for describing self-assembled architectures. We define a Kolmogorov-style structural complexity as the total information content of SC, obtained through its tokenization and Shannon information assignment. Complementing this encoding-based measure, we introduce a much simpler quantity, the compositional complexity, which depends only on the number and cumulative usage of block and bond types in the construction set. A central result of this work is a strong empirical correlation between the token-based structural complexity and the compositional complexity across all examined systems. Owing to this agreement, the compositional complexity emerges as the most practical and broadly applicable measure: it is easy to compute, requires no explicit encoding, and yet closely tracks the actual information content of structurally diverse architectures. Applications to molecular systems (ethylene glycol and glucose), DNA-origami lattices, and crystalline assemblies show that B&B hypergraphs provide a unified, scalable, and information-efficient representation of structural organization, naturally capturing symmetry, modularity, and stereochemistry. This framework establishes a quantitative foundation for complexity-aware classification and inverse design of programmable matter.

36 MATERIALS SCIENCE↗