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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 397 records · Page 22

Effect of nanotube coupling on exciton transport in polymer-free monochiral semiconducting carbon nanotube networks

Semiconducting single-walled carbon nanotubes (s-SWCNTs) are attractive light-harvesting components for solar photoconversion schemes and architectures, and selective polymer extraction has emerged as a powerful route to obtain highly pure s-SWCNT samples for electronic applications. Here we demonstrate a novel method for producing electronically coupled thin films of near-monochiral s-SWCNTs without wrapping polymer. Detailed steady-state and transient optical studies on such samples provide new insights into the role of the wrapping polymer on controlling intra-bundle nanotube–nanotube interactions and exciton energy transfer within and between bundles. Complete removal of polymer from the networks results in rapid exciton trapping within nanotube bundles, limiting long-range exciton transport. The results suggest that intertube electronic coupling and associated exciton delocalization across multiple tubes can limit diffusive exciton transport. Here, the complex relationship observed here between exciton delocalization, trapping, and long-range transport, helps to inform the design, preparation, and implementation of carbon nanotube networks as active elements for optical and electronic applications.

36 MATERIALS SCIENCE↗

Reliable Transport over SpaceWire for James Webb Space Telescope (JWST) Focal Plane Electronics (FPE) Network

NASA's James Webb Space Telescope (JWST) faces difficult technical and budgetary challenges to overcome before it is scheduled launch in 2010. The Integrated Science Instrument Module (ISIM), shares these challenges. The major challenge addressed in this paper is the data network used to collect, process, compresses and store Infrared data. A total of 114 Mbps of raw information must be collected from 19 sources and delivered to the two redundant data processing units across a twenty meter deployed thermally restricted interface. Further data must be transferred to the solid-state recorder and the spacecraft. The JWST detectors are kept at cryogenic temperatures to obtain the sensitivity necessary to measure faint energy sources. The Focal Plane Electronics (FPE) that sample the detector, generate packets from the samples, and transmit these packets to the processing electronics must dissipate little power in order to help keep the detectors at these cold temperatures. Separating the low powered front-end electronics from the higher-powered processing electronics, and using a simple high-speed protocol to transmit the detector data minimize the power dissipation near the detectors. Low Voltage Differential Signaling (LVDS) drivers were considered an obvious choice for physical layer because of their high speed and low power. The mechanical restriction on the number cables across the thermal interface force the Image packets to be concentrated upon two high-speed links. These links connect the many image packet sources, Focal Plane Electronics (FPE), located near the cryogenic detectors to the processing electronics on the spacecraft structure. From 12 to 10,000 seconds of raw data are processed to make up an image, various algorithms integrate the pixel data Loss of commands to configure the detectors as well as the loss of science data itself may cause inefficiency in the use of the telescope that are unacceptable given the high cost of the observatory. This combination of requirements necessitates a redundant, fault tolerant, high- speed, low mass, low power network with a low Bit error Rate(1E-9- 1E-12). The ISIM systems team performed many studies of the various network architectures that meeting these requirements. The architecture selected uses the Spacewire protocol, with the addition of a new transport and network layer added to implement end-to-end reliable transport. The network and reliable transport mechanism must be implemented in hardware because of the high average information rate and the restriction on the ability of the detectors to buffer data due to power and size restrictions. This network and transport mechanism was designed to be compatible with existing Spacewire links and routers so that existing equipment and designs may be leveraged upon. The transport layer specification is being coordinated with European Space Agency (ESA), Spacewire Working Group and the Consultative Committee for Space Data System (CCSDS) PlK Standard Onboard Interface (SOIF) panel, with the intent of developing a standard for reliable transport for Spacewire. Changes to the protocol presented are likely since negotiations are ongoing with these groups. A block of RTL VHDL that implements a multi-port Spacewire router with an external user interface will be developed and integrated with an existing Spacewire Link design. The external user interface will be the local interface that sources and sinks packets onto and off of the network (Figure 3). The external user interface implements the network and transport layer and handles acknowledgements and re-tries of packets for reliable transport over the network. Because the design is written in RTL, it may be ported to any technology but will initially be targeted to the new Actel Accelerator series (AX) part. Each link will run at 160 Mbps and the power will be about 0.165 Watt per link worst case in the Actel AX.

Rakow, Glenn↗

Optimal charging scheduling and management for a fast-charging battery electric bus system

Herein we discuss how battery electric buses (BEBs) are rapidly being embraced by public transit agencies because of their environmental and economic benefits. To address the problems of limited driving range and time-consuming charging for BEBs, manufacturers have developed rapid on-route charging technology that utilizes typical layovers at terminals to charge buses in operation using high power. With on-route fast-charging, BEBs are as capable as their diesel counterparts in terms of range and operating time. However, on-route fast-charging makes it more challenging to schedule and manage charging events for a BEB system. First, on-route fast-charging may lead to high electricity power demand charges. Second, it may increase electricity energy charges because of charging that occurs during on-peak hours. Without careful charging scheduling and management, on-route fast-charging may significantly increase fuel costs and reduce the economic attractiveness of BEBs. The present study proposes a network modeling framework to optimize the charging scheduling and management for a fast-charging BEB system, effectively minimizing total charging costs. The charging schedule determines when to charge a BEB, while the charging management strategically controls the actual charging power. Charging costs include both electricity demand charges and energy charges. The charging scheduling and management problem is first formulated as a nonlinear nonconvex program with time-continuous variables. A discretizing method and a linear reformulation technique are then adopted to reformulate the model as a linear program, which can be easily solved using off-the-shelf solvers, even for large-scale problems. Finally, the model is demonstrated with extensive numerical studies based on two real-world bus networks. The results demonstrate that the proposed model can effectively determine the optimal charging scheduling and management for a fast-charging BEB system, which carries the potential for use in large-scale real-world bus networks.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

Exascale Virtualized and Programmable Distributed Cyber Resource Control: Final Scientific Technical Report

Extreme-science drives the need for distributed exascale processing and communications that are carefully, yet flexibly, managed. Exponential growth of data for scientific simulations, experimental data, collaborative data analyses, remote visualization and GRID computing requirements of scientists in fields as diverse as high energy physics, climate change, genomics, fusion, synchrotron radiation, material science, medicine, and other scientific disciplines cannot be accommodated by simply applying existing transport protocols to faster pipes. Further, scientific challenges today demand diverse research teams, heightening the need for and increasing the complexity of collaboration. To address these issues within the network layer and physical layer, we have performed a number of research activities surrounding effective allocation and management of elastic optical network (EON) resources, particularly focusing on FlexGrid transponders. FlexGrid transponders support the opportunity to build Layer-1 connections at a wide range of bandwidths and to reconfigure them rapidly. The new flexibility supports complex new ways of using the physical layer that must be carefully managed and hidden from the scientist end-users. FlexGrid networks utilize flexible (or elastic) spectral bandwidths for each data link without using fixed wavelength grids. The flexibility in spectrum allocation brings many appealing features to network operations. Current networks are designed for the worst case impairments in transmission performance and the assigned spectrum is over-provisioned. In contrast, the FlexGrid networks can operate with the highest spectral efficiency and minimum bandwidth for the given traffic demand while meeting the minimum quality of transmission (QoT) requirement. Two primary focuses of our research are: (1) resource and spectrum allocation (RSA) for IP traffic over EONs, and (2) RSA for cross-domain optical networks. Previous work concentrates primarily on large file transfers within a single domain. Adding support for IP traffic changes the nature of the RSA problem: instead of choosing to accept or deny each request for network support, IP traffic is inherently elastic and thus lends itself to a bandwidth maximization formulation. We developed a number of algorithms that could be easily deployed within existing and new FlexGrid networks, leading to networks that better support scientific collaboration. Cross-domain RSA research is essential to support large-scale FlexGrid networks, since configuration information is generally not shared or coordinated across domains. The results presented here are in their early stages. They are technically feasible and practical, but still require coordination among organizations and equipment owners and a higher-layer framework for managing network requests.

42 ENGINEERING↗

How Data Becomes Physics: Inside the RACF

The RHIC & ATLAS Computing Facility (RACF) at the U.S. Department of Energy’s (DOE) Brookhaven National Laboratory sits at the center of a global computing network. It connects more than 2,500 researchers around the world with the data generated by millions of particle collisions taking place each second at Brookhaven Lab's Relativistic Heavy Ion Collider (RHIC, a DOE Office of Science User Facility for nuclear physics research), and the ATLAS experiment at the Large Hadron Collider in Europe. Watch this video to learn how the people and computing resources of the RACF serve these scientists to turn petabytes of raw data into physics discoveries.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Cornell Fuel Cell Institute: Materials Discovery to Enable Fuel Cell Technologies (Final Report)

The discovery and understanding of new, improved materials to advance fuel cell technology are the objectives of the Cornell Fuel Cell Institute (CFCI) research program. CFCI was initially formed in 2003. This report highlights the accomplishments from 2006-2009. Many of the grand challenges in energy science and technology are based on the need for materials with greatly improved or even revolutionary properties and performance. This is certainly true for fuel cells, which have the promise of being highly efficient in the conversion of chemical energy to electrical energy. Fuel cells offer the possibility of efficiencies perhaps up to 90 % based on the free energy of reaction. Here, the challenges are clearly in the materials used to construct the heart of the fuel cell: the membrane electrode assembly (MEA). The MEA consists of two electrodes separated by an ionically conducting membrane. Each electrode is a nanocomposite of electronically conducting catalyst support, ionic conductor and open porosity, that together form three percolation networks that must connect to each catalyst nanoparticle; otherwise the catalyst is inactive. This report highlights the findings of the three years completing the CFCI funding, and incudes developments in materials for electrocatalyts, catalyst supports, materials with structured and functional porosity for electrodes, and novel electrolyte membranes. The report also discusses developments at understanding electrocatalytic mechanisms, especially on novel catalyst surfaces, plus in situ characterization techniques and contributions from theory. Much of the research of the CFCI continues within the Energy Materials Center at Cornell (emc 2 ), a DOE funded, Office of Science Energy Frontier Research Center (EFRC).

08 HYDROGEN↗

Identifying TeV Source Candidates among Fermi -LAT Unclassified Blazars

Blazars, in particular the subclass of high synchrotron peaked active galactic nuclei are among the main targets for the present generation of Imaging Atmospheric Cerenkov Telescopes (IACTs), and they will remain of great importance for very high-energy γ-ray science in the era of the Cerenkov Telescope Array (CTA). Observations by IACTs, which have relatively small fields of view (~few degrees), are limited by viewing conditions; therefore, it is important to select the most promising targets to increase the number of detections. The aim of this paper is to search for unclassified blazars among known γ-ray sources from the Fermi Large Area Telescope (LAT) third source catalog that are likely detectable with IACTs or CTA. We use an artificial neural network algorithm and updated analysis of Fermi-LAT data. We found 80 γ-ray source candidates, and for the highest-confidence candidates, we calculate their potential detectability with IACTs and CTA based on an extrapolation of their energy spectra. Follow-up observations of our source candidates could significantly increase the current TeV source population sample and ultimately confirm the efficiency of our algorithm to select TeV sources.

79 ASTRONOMY AND ASTROPHYSICS↗

A Preorganized Hydrogen Bond Network and Its Effect on Anion Stability

Rigid tricyclic locked in all axial 1,3,5-cyclohexanetriol derivatives with 0–3 trifluoromethyl groups were synthesized and photoelectron spectra of their conjugate bases and chloride anion clusters are reported along with density functional computations. The resulting vertical and adiabatic detachment energies provide measures of the anion stabilization due to the hydrogen bond network and inductive effects. The latter mechanism is found to be transmitted through space via hydrogen bonds

Environmental Molecular Sciences Laboratory↗

A Self-Sustained CPS Design for Reliable Wildfire Monitoring

Continuous monitoring of areas nearby the electric grid is critical for preventing and early detection of devastating wildfires. Existing wildfire monitoring systems are intermittent and oblivious to local ambient risk factors, resulting in poor wildfire awareness. Ambient sensor suites deployed near the gridlines can increase the monitoring granularity and detection accuracy. However, these sensors must address two challenging and competing objectives at the same time. First, they must remain powered for years without manual maintenance due to their remote locations. Second, they must provide and transmit reliable information if and when a wildfire starts. The first objective requires aggressive energy savings and ambient energy harvesting, while the second requires continuous operation of a range of sensors. To the best of our knowledge, this paper presents the first self-sustained cyber-physical system that dynamically co-optimizes the wildfire detection accuracy and active time of sensors. The proposed approach employs reinforcement learning to train a policy that controls the sensor operations as a function of the environment (i.e., current sensor readings), harvested energy, and battery level. Here, the proposed cyber-physical system is evaluated extensively using real-life temperature, wind, and solar energy harvesting datasets and an open-source wildfire simulator. In long-term (5 years) evaluations, the proposed framework achieves 89% uptime, which is 46% higher than a carefully tuned heuristic approach. At the same time, it averages a 2-minute initial response time, which is at least 2.5× faster than the same heuristic approach. Furthermore, the policy network consumes 0.6 mJ per day on the TI CC2652R microcontroller using TensorFlow Lite for Micro, which is negligible compared to the daily sensor suite energy consumption.

54 ENVIRONMENTAL SCIENCES↗

Learning in continuous action space for developing high dimensional potential energy models

Reinforcement learning (RL) approaches that combine a tree search with deep learning have found remarkable success in searching exorbitantly large, albeit discrete action spaces, as in chess, Shogi and Go. Many real-world materials discovery and design applications, however, involve multi-dimensional search problems and learning domains that have continuous action spaces. Exploring high-dimensional potential energy models of materials is an example. Traditionally, these searches are time consuming (often several years for a single bulk system) and driven by human intuition and/or expertise and more recently by global/local optimization searches that have issues with convergence and/or do not scale well with the search dimensionality. Here, in a departure from discrete action and other gradient-based approaches, we introduce a RL strategy based on decision trees that incorporates modified rewards for improved exploration, efficient sampling during playouts and a “window scaling scheme" for enhanced exploitation, to enable efficient and scalable search for continuous action space problems. Using high-dimensional artificial landscapes and control RL problems, we successfully benchmark our approach against popular global optimization schemes and state of the art policy gradient methods, respectively. We demonstrate its efficacy to parameterize potential models (physics based and high-dimensional neural networks) for 54 different elemental systems across the periodic table as well as alloys. We analyze error trends across different elements in the latent space and trace their origin to elemental structural diversity and the smoothness of the element energy surface. Broadly, our RL strategy will be applicable to many other physical science problems involving search over continuous action spaces.

36 MATERIALS SCIENCE↗

The Low-Yield Nuclear Monitoring (LYNM) Experimental Science Plan

The Low-Yield Nuclear Monitoring (LYNM) Program is a long-term NNSA research and development effort designed to improve the United States’ explosion monitoring capabilities, particularly with respect to low-yield and potentially evasive underground nuclear testing. The LYNM Program focuses on researching, discovering, and exploiting unique and useful signatures, from all available technologies and sensors (e.g., seismic, acoustic, electromagnetic, gases, and particulates (both stable and radioactive)). Four Department of Energy laboratories participate in LYNM and together are referred to as the ‘quad-lab’. The R&D program execution is performed under NNSA defined structures known as “ventures”. Four science ventures were established: 1) Explosion Source Functions; 2) Containment of Low-Yield Underground Tests; 3) Local Signatures; 4) Dynamic Monitoring Networks. To organize and execute the large field scale experiment a fifth venture was established: 5) Physics Experiment One (PE-1). As part of the LYNM Program, a series of experiments are planned at various scales and levels of venture involvement. These vary from those that involve a subset of labs and/or LYNM ventures (e.g., small experiments), to full quad-lab LYNM Program field-scale integrated experiments. Such experiments may involve chemical explosions with tracer materials or other means of simulating the expected signals from a nuclear explosion. The LYNM Program does not conduct actual nuclear explosions. Since 1992, the U.S. has observed a moratorium on underground nuclear explosions. This document is intended to provide the underlying scientific basis for the LYNM planned experimental work. Each specific LYNM experiment will develop a goals, objectives, and requirements (GOR) plan following the guidance in this document. The LYNM technical staff will define the numbers and types of experiments required over the course of the Program based on technical needs and within funding constraints. As with any scientific experiment series, the number and types of experiments may change based upon the experimental results obtained. An experiment that agrees with models/codes/software signature predictions may need fewer repetitions/variations, depending upon the level of statistical rigor desired, as compared to one in which the predictions and experimental data do not match. The large LYNM field-scale integrated experiments require the longest lead-time for planning, and these are discussed in more detail near the end of this document.

58 GEOSCIENCES↗

Studying Open Quantum Systems Relevant to Chemistry on a Trapped-Ion Quantum Simulator (Final Technical Report)

This project advances the trapped-ion quantum simulator as a versatile platform for studying open quantum system phenomena. We aim to contribute to the emerging quantum simulation toolkits and enable simulation of nanoscale energy processes. Trapped-ion platforms offer unique capabilities: their vibrational motion can be precisely manipulated, measured, and coherently coupled to auxiliary qubits. The vibrational mode can function both as a highly sensitive quantum sensor and a programmable environment bath. Using this platform, we achieved three major outcomes. First, we demonstrated using the vibrational mode as an ultrasensitive probe for testing fundamental physics, including possible nonlinear quantum mechanics effects. Second, we established that these modes can act as controllable baths in which tunable noise and loss can enhance or modify energy-transfer dynamics, providing the experimental preparation toward studying mechanisms relevant to chemical reactions and light-harvesting systems. Third, by introducing controllable nonlinear gain and loss, we showed theoretically how simulations using trapped ions can model vibrationally-assisted energy transport in a non‐Hermitian quantum system comprising a chromophore dimer weakly coupled to a vibrational mode. Exploring the non‐Hermitian dynamics of the whole system including vibrations, we found that energy transfer accompanied by absorption of phonons from a vibrational mode can be significantly enhanced near an exceptional point. This theoretical work on simulation of energy transfer processes in driven non‐Hermitian quantum systems revealed an interesting novel path to study open quantum systems dynamics under conditions of gain and loss. We then further explored the benefits of controllable gain and loss with an experimental realization of quantum analogs of nonlinear oscillators, namely, the van der Pol oscillator. Here we observed mutual synchronization mediated by collective dissipation between two oscillators. In parallel, we explored related quantum networking protocols using the same trapped-ion platform, developing fast, high-fidelity schemes for distributing entanglement. Together, these achievements show that trapped-ion vibrational modes provide a highly programmable and high-fidelity platform for investigating complex dissipative quantum behavior, while enabling new approaches to remote quantum sensing, energy science, and nonlinear quantum dynamics.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Federated IRI Science Testbed (FIRST): A Concept Note

The Department of Energy’s (DOE’s) vision for an Integrated Research Infrastructure (IRI) is to empower researchers to smoothly and securely meld the DOE’s world-class user facilities and research infrastructure in novel ways in order to radically accelerate discovery and innovation. Performant IRI arises through the continuous interoperability of research workflows with compute, storage, and networking infrastructure, fulfilling researchers’ quests to gain insight from observational and experimental data. Decades of successful research, pilot projects, and demonstrations point to the extraordinary promise of IRI but also indicate the intertwined technological, policy, and sociological hurdles it presents. Creating, developing, and stewarding the conditions for seamless interoperability of DOE research infrastructure, with clear value propositions to stakeholders to opt into an IRI ecosystem, will be the next big step. Governance, funding, and resource allocation are beyond the scope of this document: it seeks to provide a high-level view of potential benefits, focus areas, and the working groups whose formation would further define the testbed’s design, activities, and goals.

97 MATHEMATICS AND COMPUTING↗

Adjustment of Non-linear Interaction Parameters for Relativistic Mean Field Approach by Using Artificial Neural Networks

The relativistic mean field (RMF) model with a small number of adjusted parameters has been used successfully in the last thirty years for predictions of various ground-state nuclear properties of nuclei. In this model, Dirac and Klein–Gordon like equations obtained from application of variation principle on phenomenological Lagrangian density are solved iteratively for calculations of nuclear properties of nuclei. For this purpose, parameters such as masses of considered mesons, nucleon–meson coupling constants, and self-couplings of mesons are needed and they are fitted from experimental data. Some parameter sets for RMF model introduced to correct predictions of nuclear properties of nuclei cover nuclidic chart. Besides Artificial Neural Network (ANN) method is used successfully in many field of science as in nuclear physics. ANN is known as a very powerful tool that are used when standard techniques fail to estimate the correlation between the variables. In the present study, ANN method has been employed to check its understanding capability of relations between RMF model parameters and their predictions on the ground-state binding energies of some spherical nuclei. Understanding capability of ANN method for these relations of considered nuclei has been found well. Based on this success, new non-linear parameter set for RMF model called DEFNE by us have been produced by using ANN method. Furthermore, predictions of RMF model with DEFNE parameter set for ground-state binding energies and charge radii of nuclei cover nuclidic chart have been found as in agreement with the available experimental data.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Graph neural networks predict energetic and mechanical properties for models of solid solution metal alloy phases

Here, we developed a PyTorch-based architecture called HydraGNN that implements graph convolutional neural networks (GCNNs) to predict the formation energy and the bulk modulus for models of solid solution alloys for various atomic crystal structures and relaxed volumes. We trained the GCNN surrogate model on a dataset for nickel–niobium (NiNb) generated by the embedded atom model (EAM) empirical interatomic potential for demonstration purposes. The dataset was generated by calculating the formation energy and the bulk modulus as a prototypical elastic property for optimized geometries starting from initial body-centered cubic (BCC), face-centered cubic (FCC), and hexagonal compact packed (HCP) crystal structures, with configurations spanning the possible compositional range for each of the three types of initial crystal structures. Numerical results show that the GCNN model effectively predicts both the formation energy and the bulk modulus as function of the optimized crystal structure, relaxed volume, and configurational entropy of the model structures for solid solution alloys.

36 MATERIALS SCIENCE↗

Stochastic 3D reconstruction of cracked polycrystalline NMC particles using 2D SEM data

Li-ion battery performance is strongly influenced by the 3D microstructure of its cathode particles. Cracks within these particles develop during calendaring and cycling, reducing connectivity but increasing reactive surface, making their impact on battery performance complex. Understanding these contradictory effects requires a quantitative link between particle morphology and battery performance. However, informative 3D imaging techniques are time-consuming, costly and rarely available, such that analyses often have to rely on 2D image data. This paper presents a novel stereological approach for generating virtual 3D cathode particles exhibiting crack networks that are statistically equivalent to those observed in 2D sections of experimentally measured particles. Consequently, 2D image data suffices for deriving a full 3D characterization of cracked cathodes particles. Such virtually generated 3D particles could serve as geometry input for spatially resolved electro-chemo-mechanical simulations to enhance our understanding of structure-property relationships of cathodes in Li-ion batteries.

36 MATERIALS SCIENCE↗

PbO networks composed of single crystalline nanosheets synthesized by a facile chemical precipitation method

Graphical abstract: - Highlights: • Synthesis of PbO networks through a simple chemical precipitation route. • The synthesis method is rapid and low-cost. • Each network is composed of single crystalline PbO nanosheets. • A possible growth mechanism is proposed for synthesized PbO networks. - Abstract: For the field of energy storage, nanostructured lead oxide (PbO) shows immense potential for increased specific energy and deep discharge for lead acid battery technologies. In this work, PbO networks composed of single crystalline nanosheets were synthesized utilizing a simple, low cost and rapid chemical precipitation method. The PbO networks were prepared in a single reaction vessel from starting reagents of lead acetate dehydrate, ammonium hydroxide and deionized water. Lead acetate dehydrate was chosen as a reagent, as opposed to lead nitrate, to eliminate the possibility of nitrate contamination of the final product. X-ray diffraction (XRD) analysis, high resolution scanning electron microscopy (HRSEM) and high resolution transmission electron microscopy (HRTEM) analysis were used to characterize the synthesized PbO networks. The reproducible method described herein synthesized pure β-PbO (massicot) powders, with no byproducts. A possible formation mechanism for these PbO networks is proposed. The growth is found to proceed predominately in the 〈1 1 1〉 and 〈2 0 0〉 directions while being limited in the 〈0 1 1〉 direction.

36 MATERIALS SCIENCE↗