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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 685 records · Page 38
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Hydrogen-Bond-Promoted Planar Conformation, Crystallinity, and Charge Transport in Semiconducting Diazaisoindigo Derivatives

Conformational control of π-conjugated molecules using intramolecular noncovalent bonds represents a promising strategy to tailor the solid-state molecular packing and electronic properties of these materials. Here, we report the design and synthesis of two model compounds featuring intramolecular hydrogen bonds formed between a center diazaisoindigo unit (the acceptor) and flanking indole units (the donor). Computational and experimental investigations show that these hydrogen bonds enthalpically stabilize the coplanar molecular conformation by over 10 kcal/mol. The formation of these hydrogen bonds is also slightly favorable in terms of entropy, ensuring high temperature stability of the planar conformation. In this work, thermal annealing of thin films of these compounds imparts high crystallinity and orientation in the solid state, while the non-hydrogen bond control only gave an amorphous solid. Field-effect transistor devices fabricated from these thin films exhibit hole mobilities up to 0.270 cm 2 V -1 s -1 , in contrast to the lack of measurable charge carrier mobility for the non-hydrogen bond control. This work demonstrates an efficient synthetic strategy to incorporate robust intramolecular hydrogen bonds into conjugated π-systems and elucidates the mechanism on how such hydrogen bonds promote the desired molecular conformation, solid-state packing, and electronic performances of conjugated organic materials.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Benchmarks and Tests of a Multidimensional Cluster Dynamics Model of Helium Implantation in Tungsten

Here, we present a hierarchical multiscale modeling study of implanted helium (He) segregation near grain boundaries (GBs) of tungsten. We extend our spatially dependent cluster dynamics model to two spatial dimensions in order to take into account the biased drift of mobile He clusters toward the GBs observed in atomic-scale simulations. We are also able to reproduce the results from large-scale molecular dynamics simulations near and away from the GBs at low fluence with the extended cluster dynamics model. We suggest and verify that the sink (surface and GB) strengths are attenuated by the increasing concentration of He clusters at high fluence. This cluster dynamics model continues to set the stage for development of fully atomistically informed, coarse-grained models for computationally efficient predictions of He retention and surface morphological evolution, advancing progress toward the goal of efficient and optimal design of plasma-facing components.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2017

Portable Radiation Package (PRP) Instrument Handbook

The Portable Radiation Package (PRP) was developed to provide basic radiation information in locations such as ships at sea where proper exposure is remote and difficult, the platform is in motion, and azimuth alignment is not fixed. Development of the PRP began at Brookhaven National Laboratory (BNL) in the mid-1990s and versions of it were deployed on ships in the U.S. Department of Energy (DOE) Atmospheric Radiation Measurement (ARM) Climate Research Facility’s Nauru-99 project. The PRP was deployed on ships in support of the National Aeronautics and Space Administration (NASA) Sensor Intercomparison for Marine Biological and Interdisciplinary Ocean Studies (SIMBIOS) program. Over the years the measurements have remained the same while the post-processing data analysis, especially for the FRSR, has evolved. This document describes the next-generation Portable Radiation Package (PRP2) that was developed for the DOE ARM Facility, under contract no. 9F-31462 from Argonne National Laboratory (ANL). The PRP2 has the same scientific principles that were well validated in prior studies, but has upgraded electronic hardware. The PRP2 approach is completely modular, both in hardware and software. Each sensor input is treated as a separate serial stream into the data collection computer. In this way the operator has complete access to each component of the system for purposes of error checking, calibration, and maintenance. The resulting system is more reliable, easier to install in complex situations, and more amenable to upgrade.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2025

Optimization of Scrap Melting Using an Electric Arc in Steel Manufacturing

Steel industry is crucial to the national economy and security. Around 67% of crude steel in the U.S is produced in electric arc furnaces (EAF), which is energy intensive. Around 140 EAFs operate in the U.S., consuming about 8.6x10 7 MMBtu/year of electricity. One of major challenges for EAFs includes maximizing the efficiency of the electrical energy provided in the form of electric arcs to melt various scrap mixes. To address this issue, a computational fluid dynamics (CFD) methodology is chosen to analyze scrap melting using the electric arc. Due to complex furnace phenomena and the wide variety of potential scenarios, high performance computing (HPC) is essential to yield comprehensive and detailed CFD analyses and systematic parametric studies for optimized EAF operation. The objectives are to 1) simulate scrap melting using electric arc, 2) evaluate electrode/arc position for optimum scrap melting and 3) establish reduced order model for CFD data-base for fast model calculation.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2024

Architecture for Web-Based Visualization of Large-Scale Energy Domains: Preprint

With the growing penetration of inverter-based distributed energy resources and increased loads through electrification, power systems analyses are becoming more important and more complex. Moreover, these analyses increasingly involve the combination of interconnected energy domains with data that are spatially and temporally increasing in scale by orders of magnitude, surpassing the capabilities of many existing analysis and decision-support systems. We present the architectural design, development, and application of a high-resolution web-based visualization environment capable of cross-domain analysis of tens of millions of energy assets, focusing on scalability and performance. Our system supports the exploration, navigation, and analysis of large data from diverse domains such as electrical transmission and distribution systems, mobility and electric vehicle charging networks, communications networks, cyber assets, and other supporting infrastructure. We evaluate this system across multiple use cases, describing the capabilities and limitations of a web-based approach for high-resolution energy system visualizations.

grid modernization↗
DOE OSTI2024

Charge Carrier Induced Structural Ordering And Disordering in Organic Mixed Ionic Electronic Conductors

Operational stability underpins the successful application of organic mixed ionic-electronic conductors (OMIECs) in a wide range of fields, including biosensing, neuromorphic computing, and wearable electronics. Here in this work, both the operation and stability of a p-type OMIEC material of various molecular weights are investigated. Electrochemical transistor measurements reveal that device operation is very stable for at least 300 charging/discharging cycles independent of molecular weight, provided the charge density is kept below the threshold where strong charge–charge interactions become likely. When electrochemically charged to higher charge densities, an increase in device hysteresis and a decrease in conductivity due to a drop in the hole mobility arising from long-range microstructural disruptions are observed. By employing operando X-ray scattering techniques, two regimes of polaron-induced structural changes are found: 1) polaron-induced structural ordering at low carrier densities, and 2) irreversible structural disordering that disrupts charge transport at high carrier densities, where charge–charge interactions are significant. These operando measurements also reveal that the transfer curve hysteresis at high carrier densities is accompanied by an analogous structural hysteresis, providing a microstructural basis for such instabilities. This work provides a mechanistic understanding of the structural dynamics and material instabilities of OMIEC materials during device operation.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Spatially adaptive stochastic methods for fluid–structure interactions subject to thermal fluctuations in domains with complex geometries

We develop stochastic mixed finite element methods for spatially adaptive simulations of fluid–structure interactions when subject to thermal fluctuations. To account for thermal fluctuations, we introduce a discrete fluctuation–dissipation balance condition to develop compatible stochastic driving fields for our discretization. We perform analysis that shows our condition is sufficient to ensure results consistent with statistical mechanics. We show the Gibbs–Boltzmann distribution is invariant under the stochastic dynamics of the semi-discretization. To generate efficiently the required stochastic driving fields, we develop a Gibbs sampler based on iterative methods and multigrid to generate fields with O(N) computational complexity. Our stochastic methods provide an alternative to uniform discretizations on periodic domains that rely on Fast Fourier Transforms. To demonstrate in practice our stochastic computational methods, we investigate within channel geometries having internal obstacles and no-slip walls how the mobility/diffusivity of particles depends on location. Our methods extend the applicability of fluctuating hydrodynamic approaches by allowing for spatially adaptive resolution of the mechanics and for domains that have complex geometries relevant in many applications.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Discovery of a Wurtzite-like Cu 2 FeSnSe 4 Semiconductor Nanocrystal Polymorph and Implications for Related CuFeSe 2 Materials

I 2 -II-IV-VI 4 and I-III-VI 2 semiconductor nanocrystals have found applications in photovoltaics and other optoelectronic technologies because of their low toxicity and efficient light absorption into the near-infrared. Herein, we report the discovery of a metastable wurtzite-like polymorph of Cu 2 FeSnSe 4 , a member of the I 2 -II-IV-VI 4 family of semi-conductors containing only Earth-abundant metals. Density functional theory calculations on this metastable poly-morph of Cu 2 FeSnSe 4 indicate that it may be a superior semiconductor for solar energy and optoelectronics applications compared to the thermodynamically preferred stannite polymorph, since the former displays a sharper dispersion of energy levels near the conduction band minimum that can enhance electron mobility and suppress hot electron cooling. The experimental optical band gap was measured by the inverse logarithmic derivative method to be direct, in agreement with theory, and in the range of 1.48-1.59 eV. Mechanistic studies reveal that this metastable phase de-rives from intermediate Cu 3 Se 2 nanocrystals that serve as a structural template for the final hexagonal wurtzite-like product. We compare the chemistry of wurtzite-like Cu 2 FeSnSe 4 to the related CuFeSe 2 material system. Our experimental and computational comparisons between Cu 2 FeSnSe 4 and CuFeSe 2 help explain both the crystal chemistry of CuFeSe 2 that prevents it from forming wurtzite-like polymorphs and the essential role of Sn in stabilizing the metastable structure of Cu 2 FeSnSe 4 . Furthermore, this work provides insight into the importance of elemental composition when designing syntheses for metastable materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Controlling swelling in mixed transport polymers through alkyl side-chain physical cross-linking

Semiconducting conjugated polymers bearing glycol side chains can simultaneously transport both electronic and ionic charges with high charge mobilities, making them ideal electrode materials for a range of bioelectronic devices. However, heavily glycolated conjugated polymer films have been observed to swell irreversibly when subjected to an electrochemical bias in an aqueous electrolyte. The excessive swelling can lead to the degradation of their microstructure, and subsequently reduced device performance. An effective strategy to control polymer film swelling is to copolymerize glycolated repeat units with a fraction of monomers bearing alkyl side chains, although the microscopic mechanism that constrains swelling is unknown. Here we investigate, experimentally and computationally, a series of archetypal mixed transporting copolymers with varying ratios of glycolated and alkylated repeat units. Experimentally we observe that exchanging 10% of the glycol side chains for alkyl leads to significantly reduced film swelling and an increase in electrochemical stability. Through molecular dynamics simulation of the amorphous phase of the materials, we observe the formation of polymer networks mediated by alkyl side-chain interactions. When in the presence of water, the network becomes increasingly connected, counteracting the volumetric expansion of the polymer film.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Modeling electrokinetic flows with the discrete ion stochastic continuum overdamped solvent algorithm

In this article we develop an algorithm for the efficient simulation of electrolytes in the presence of physical boundaries. In previous work the discrete ion stochastic continuum overdamped solvent (DISCOS) algorithm was derived for triply periodic domains, and was validated through ion-ion pair correlation functions and Debye-Hückel-Onsager theory for conductivity, including the Wien effect for strong electric fields. In extending this approach to include an accurate treatment of physical boundaries we must address several important issues. First, the modifications to the spreading and interpolation operators necessary to incorporate interactions of the ions with the boundary are described. Next we discuss the modifications to the electrostatic solver to handle the influence of charges near either a fixed potential or dielectric boundary. An additional short-ranged potential is also introduced to represent interaction of the ions with a solid wall. Finally, the dry diffusion term is modified to account for the reduced mobility of ions near a boundary, which introduces an additional stochastic drift correction. Herein, several validation tests are presented confirming the correct equilibrium distribution of ions in a channel. Additionally, the methodology is demonstrated using electro-osmosis and induced-charge electro-osmosis, with comparison made to theory and other numerical methods. Notably, the DISCOS approach achieves greater accuracy than a continuum electrostatic simulation method. We also examine the effect of under-resolving hydrodynamic effects using a “dry diffusion” approach, and find that considerable computational speedup can be achieved with a negligible impact on accuracy.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Exploring the Adoption Challenges of Post-Quantum Cryptography in EV Charging Infrastructure

The rapid evolution of electric vehicle (EV) technology and the corresponding growth of the Electric Vehicle Charging Infrastructure (EVCI) brings to light significant cybersecurity concerns, notably in the context of emerging post-quantum computing capabilities. This report, prepared by Pacific Northwest National Laboratory (PNNL) under the U.S. Department of Energy contract, delves into the challenges associated with integrating Post-Quantum Cryptography (PQC) into EVCI to safeguard against potential quantum computing threats. Post-quantum computers will eventually be able to invalidate technologies secured through public key cryptography. As part of this effort, the primary gaps and challenges in the EVCI were investigated with a focus on comparing traditional algorithms against PQC algorithms. One of the notable findings was that the P-521 algorithm was frequently surpassed in performance by PQC algorithms. This document provides a thorough examination of the hurdles the industry can expect when transitioning to PQC within the EVCI, such as interoperability concerns, the computational and memory demands of PQC algorithms, and the organizational readiness for such a transition. It emphasizes the necessity of a forward-thinking approach to cybersecurity, advocating for early and strategic engagement among EVCI stakeholders to ensure a seamless and cost-effective migration to quantum-resistant cryptographic standards. Through this report, the authors aim to catalyze awareness and action among policymakers, industry leaders, and cybersecurity professionals towards fortifying the EVCI against emerging quantum threats, thereby securing the infrastructure essential for the future of electric mobility.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2025

Exploring the influence of transition metals on f-element bonding

The United States aims to triple its nuclear energy production by 2050, which will result in increased uranium usage and spent nuclear fuel generation. This highlights the need for a comprehensive understanding of actinide coordination chemistry, which is crucial for the extraction, processing, purification, and fabrication of uranium-based fuels. Moreover, it is vital for the reprocessing or safe disposal of nuclear waste and effective remediation efforts. Achieving this successfully requires an in-depth understanding of f-electron behavior, as “the role of 5f electrons in bond formation remains a fundamental topic in actinide chemistry”. Introducing a second metal into the system can increase structural dimensionality and diversify structural architecture. Heterometallic systems can also alter material properties, such as magnetic and spectroscopic characteristics, luminescence, and actinide mobility. Additionally, secondary transition metals, even when present only in the second coordination sphere and not directly coordinated, can influence the electron density at the actinyl metal center. In this study, uranium heterometallic single crystals were synthesized by incorporating transition metals such as iron(III), iron(II), nickel(II), manganese(II), copper(I), and cobalt(II). The crystals were formed using 2,6-pyridine dicarboxylic acid and other structurally similar ligands with varying functional groups. The synthesized crystals were analyzed using an extensive array of analytical and computational characterization techniques, including single crystal X-ray diffraction, Raman and infrared spectroscopy, and density functional theory calculations.

37 - INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL C↗
DOE OSTI2015

Improving public communication through environmental data transparency at Los Alamos National Laboratory - 15306

The Los Alamos National Laboratory (LANL) environmental data span a wide range of media, including air, soil, sediment, water, foodstuff, and biota as well as over 1000 analytes and time periods extending over 4 decades, resulting in over 14 million records to manage and analyze. At a time of budget cuts and rapid social and technological change, the public, regulatory and compliance agencies, and stakeholders demand accelerated data delivery and efficiency, information sharing, and transparency in the dissemination and handling of samples collected in and around LANL. Meeting these requirements, while constraining the associated costs can be challenging; however, LANL has achieved this by adopting a cloud-based database called the Environmental Information Management (EIM) system and its public database counterpart, IntellusNM (Intellus) (www.intellusnm.com). To be consistent with federal initiatives to move government computing into cloud-based services, LANL chose to partner with an existing cloud-based vendor, Locus Technologies, to implement a software-as-a-service model. As an additional cost-saving measure, local regulatory and compliance agencies collaborated with LANL to incorporate their data into EIM and Intellus database. By adopting a single platform cloud-based solution to replace 12 different pre-existing environmental data systems, LANL has streamlined environmental data processes, resulting in over $15 million cost savings through 2015. EIM, LANL's internal cloud database, provides a cradle-to-grave process for data handling. EIM supports LANL's entire data process from detailed sample planning, mobile data collection using iOS mobile devices, to automated bottle labeling, generation of chain of custody, analytical lab electronic data deliverable upload, auto data validation, sample tracking, and custom regulatory and compliance reports. EIM has functionality to assess data in various ways such as the ability to design new formatted reports, a free-form structured query language tool of the entire database, exceedance reports, calculation engine, charting, trends, and statistics. EIM also has interactive geographic information system layers and analyte concentration color contour mapping capabilities. Additionally, and of greater importance to LANL, EIM supports the ability for third-party landowners to review data before release to the public, thus ensuring transparency and confidence in LANL's stewardship of human health and the environment. Intellus, the database counterpart of EIM, is the publicly available view of the entire LANL database and requires no data feeds or transformations. Intellus allows user-friendly access to LANL's environmental data as it is collected, providing the public, scientists, remediation teams, regulators, and stakeholders within hours of receipt. Full transparency in giving the public access to environmental data information provides LANL's overall solution to environmental data management for the public. By making the data easy to obtain, search, and query for interested stakeholders, the system enables confidence in LANL's stewardship of the environment. Working together identifies key topics of improvements, develop strategies and help support innovation and substantial advances within LANL's environmental data management system. (authors)

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2015

Sensitivity of CoSi{sub 2} precipitation in silicon to extra-low dopant concentrations. II. First-principles calculations

The paper is the second part of the study on the influence of very low dopant content in silicon on CoSi{sub 2} precipitation during high-temperature cobalt ion implantation into transmission electron microscope samples. It deals with the computational justification of various assumptions used in Paper I when rationalizing the kinetics of cobalt clustering in ion-implanted intrinsic silicon (both undoped and containing low concentrations of phosphorus atoms). In particular, it is proven that divacancies are efficient nucleation centers for the new Co-Si phase. It is shown that the capture of vacancies and divacancies on phosphorus atoms increases their lifetime in silicon matrix, but practically does not affect the mechanism of their interaction with interstitial cobalt atoms. Finally, it is demonstrated that the mobility of phosphorus interstitials at temperatures of our experiment is orders of magnitude higher than might be expected from the published literature data.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

SU-F-I-66: The Effects of Nicotinic Agonists On Rat Hippocampal Glutamatergic Fluctuation by Using Proton Magnetic Resonance Spectroscopy at 9.4T

Purpose: Nicotine exerts its effects through the activation of nicotinic acetylcholine receptors (nAChRs). Varenicline, a smoking cessation aid, is a partial agonist acting at the α4β2 nAChRs. Although nicotine and varenicline contribute to the reward system at the same time, the influence of the substances on hippocampal neurochemical changes has not been investigated yet. We therefore studied the effects of repeated nicotine exposure and varenicline administration on hippocampus of rats by using in vivo proton magnetic resonance spectroscopy (1H MRS) at 9.4T. Methods: Male Wistar rats (n = 11; mean body weight, 304.9 ± 9.9 g) were divided into 3 groups: control rats (control, n = 3); nicotine-induced rats (nicotine, n = 4); and nicotine- and varenicline-induced rats (varenicline, n = 4). Acquisition of in vivo MRS was conducted by using 9.4 T Agilent Scanner. The linear combination of model spectra (LCModel, version 6.3, Stephen W. Provencher) fitting software was used to quantify the metabolites in the frequency domain, using the basis metabolites. Results: In this study, the results show the tendency of increased Glu level in nicotine group than in the control and varenicline groups. Moreover, GSH and NAA levels tended to decrease in the nicotine group in comparison with those in the control and varenicline groups. Conclusion: These findings indicate that the hippocampus is integrally linked to the brain reward sensitization involved in addiction and glutamate release through mobilization of intracellular calcium stores. Further, oxidative stress and toxicity of nicotine on brain would cause the decline of GSH and NAA. In conclusion, we found that varenicline effectively inhibits the reward cycle.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2018

Calibration of Multi-Parameter Models of Avascular Tumor Growth Using Time Resolved Microscopy Data

Abstract Two of the central challenges of using mathematical models for predicting the spatiotemporal development of tumors is the lack of appropriate data to calibrate the parameters of the model, and quantitative characterization of the uncertainties in both the experimental data and the modeling process itself. We present a sequence of experiments, with increasing complexity, designed to systematically calibrate the rates of apoptosis, proliferation, and necrosis, as well as mobility, within a phase-field tumor growth model. The in vitro experiments characterize the proliferation and death of human liver carcinoma cells under different initial cell concentrations, nutrient availabilities, and treatment conditions. A Bayesian framework is employed to quantify the uncertainties in model parameters. The average difference between the calibration and the data, across all time points is between 11.54% and 14.04% for the apoptosis experiments, 7.33% and 23.30% for the proliferation experiments, and 8.12% and 31.55% for the necrosis experiments. The results indicate the proposed experiment-computational approach is generalizable and appropriate for step-by-step calibration of multi-parameter models, yielding accurate estimations of model parameters related to rates of proliferation, apoptosis, and necrosis.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2019

The ORNL Overhead Vehicle Dataset (OOVD)

Roadways are critical to meeting the mobility and economic needs of the nation. The United States uses 28% of its energy in moving goods and people, with approximately 60% of that utilized by cars, light trucks, and motorcycles. Thus, improved transportation efficiency is vital to America’s economic progress. The increasing congestion and energy resource requirements of transportation systems for metropolitan areas require research in methods to improve and optimize control methods. Coordinating and optimizing traffic in urban areas may introduce hundreds of thousands of vehicles and traffic management systems, which can require high performance computing (HPC) resources to model and manage. This data set was created to understand the potential for machine learning, computer vision, and HPC to improve the energy efficiency aspects of traffic control by leveraging GRIDSMART traffic cameras as sensors for adaptive traffic control, with a sensitivity to the fuel consumption characteristics of the traffic in the camera’s visual field. GRIDSMART cameras—an existing, fielded commercial product—sense the presence of vehicles at intersections and replace more conventional sensors (such as inductive loops) to issue calls to traffic control. These cameras, which have horizon-to-horizon view, offer the potential for an improved view of the traffic environment which can be used to generate better control algorithms.

Karnowski, Thomas P.↗