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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 217 records · Page 12
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Probing elemental speciation in hydrochar produced from hydrothermal liquefaction of anaerobic digestates using quantitative X-ray diffraction

Valorization of hydrochar, a solid byproduct from hydrothermal liquefaction (HTL) of anaerobically-digested agriculture wastes (digestates), requires fundamental knowledge of elemental speciation. This study investigated the effects of reaction temperatures (320–360 °C), digestate pH (3.5–8), and digestate cellulose-to-lignin ratios (0.2–1.8) on the speciation (chemical form) and composition of organics and inorganics in hydrochars produced during hydrothermal treatment. Quantitative X-ray diffraction (XRD) method was the primary technique used to characterize hydrochars. The comprehensive XRD pattern processing including the Rietveld refinement protocols demonstrated that the organic phase was comprised of mostly crystalline monocyclic, heterocyclic, and polycyclic aromatics with diverse aliphatic and aromatic substituents, while the inorganic mineral phase consisted of calcium-phosphates, magnesium-phosphates, calcium-carbonates, and magnesium-carbonates. Further, XRD results were validated by the elemental yields of products and the distribution of chemical functionalities measured using solid-state nuclear magnetic resonance (NMR) spectroscopy. The characterization data were used to evaluate proposed mechanistic pathways using compositional analysis of biocrude and aqueous-phase coproducts. Mechanistic pathways developed in the study suggested that benzoic acids, phenols, benzaldehydes, phenolic aldehydes, α-dicarbonyls, and α-hydroxycarbonyls were responsible for the precipitation of organics through various reactions depending on operating conditions. Meanwhile, the formation of inorganic compounds appeared to be consistently represented by reactions including dehydration, hydrolysis, endergonic reduction, and structure rearrangement of native minerals in the digestates. This study provides basic knowledge needed to create and assess potential elemental speciation pathways. In addition, the results of the study facilitate the specification of process conditions to optimize targeted utilization routes of hydrochar for more economically-feasible and sustainable HTL processing.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Contact resistance and overlapping capacitance in flexible sub-micron long oxide thin-film transistors for above 100 MHz operation

In recent years new forms of electronic devices such as electronic papers, flexible displays, epidermal sensors, and smart textiles have become reality. Thin-film transistors (TFTs) are the basic blocks of the circuits used in such devices and need to operate above 100 MHz to efficiently treat signals in RF systems and address pixels in high resolution displays. Beyond the choice of the semiconductor, i.e., silicon, graphene, organics, or amorphous oxides, the junctionless nature of TFTs and its geometry imply some limitations which become evident and important in devices with scaled channel length. Furthermore, the mechanical instability of flexible substrates limits the feature size of flexible TFTs. Contact resistance and overlapping capacitance are two parasitic effects which limit the transit frequency of transistors. They are often considered independent, while a deeper analysis of TFTs geometry imposes to handle them together; in fact, they both depend on the overlapping length (L{sub OV}) between source/drain and the gate contacts. Here, we conduct a quantitative analysis based on a large number of flexible ultra-scaled IGZO TFTs. Devices with three different values of overlap length and channel length down to 0.5 μm are fabricated to experimentally investigate the scaling behavior of the transit frequency. Contact resistance and overlapping capacitance depend in opposite ways on L{sub OV}. These findings establish routes for the optimization of the dimension of source/drain contact pads and suggest design guidelines to achieve megahertz operation in flexible IGZO TFTs and circuits.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Response of asymmetric carbon nanotube network devices to sub-terahertz and terahertz radiation

Demand for efficient terahertz radiation detectors resulted in intensive study of the asymmetric carbon nanostructures as a possible solution for that problem. It was maintained that photothermoelectric effect under certain conditions results in strong response of such devices to terahertz radiation even at room temperature. In this work, we investigate different mechanisms underlying the response of asymmetric carbon nanotube (CNT) based devices to sub-terahertz and terahertz radiation. Our structures are formed with CNT networks instead of individual CNTs so that effects probed are more generic and not caused by peculiarities of an individual nanoscale object. We conclude that the DC voltage response observed in our structures is not only thermal in origin. So called diode-type response caused by asymmetry of the device IV characteristic turns out to be dominant at room temperature. Quantitative analysis provides further routes for the optimization of the device configuration, which may result in appearance of novel terahertz radiation detectors.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Coupled cluster benchmarks of large noncovalent complexes: The L7 dataset as well as DNA–ellipticine and buckycatcher–fullerene

In this work, benchmark binding energies for dispersion-bound complexes in the L7 dataset, the DNA–ellipticine intercalation complex, and the buckycatcher–C60 complex with 120 heavy atoms using a focal-point method based on the canonical form of second-order Møller−Plesset theory (MP2) and the domain based local pair natural orbital scheme for the coupled cluster with single, double, and perturbative triple excitations [CCSD(T)] extrapolated to the complete basis set (CBS) limit are reported. This work allows for increased confidence given the agreement with respect to values recently obtained using the local natural orbital CCSD(T) for L7 and the canonical CCSD(T)/CBS result for the coronene dimer (C2C2PD). Therefore, these results can be considered pushing the CCSD(T)/CBS binding benchmark to the hundred-atom scale. The disagreements between the two state-of-the-art methods, CCSD(T) and fixed-node diffusion Monte Carlo, are substantial with at least 2.0 (∼10%), 1.9 (∼5%), and 10.3 kcal/mol (∼25%) differences for C2C2PD in L7, DNA–ellipticine, and buckycatcher–C60, respectively. Such sizable discrepancy above “chemical accuracy” for large noncovalent complexes indicates how challenging it is to obtain benchmark binding interactions for systems beyond small molecules, although the three up-to-date density functionals, PBE0+D4, ωB97M-V, and B97M-V, agree better with CCSD(T) for these large systems. In addition to reporting these values, different basis sets and various CBS extrapolation parameters for Hartree–Fock and MP2 correlation energies were tested for the first time in large noncovalent complexes with the goal of providing some indications toward optimal cost effective routes to approach the CBS limit without substantial loss in quality.

Ballesteros, Francisco (ORCID:0000000325732307)↗
DOE OSTI2025

Soft x-ray high-harmonic generation in an anti-resonant hollow core fiber driven by a 3 μ m ultrafast laser

High-harmonic upconversion driven by a mid-infrared femtosecond laser can generate coherent soft x-ray beams in a tabletop-scale setup. Here, we report on a compact ytterbium-pumped optical parametric chirped pulse amplifier (OPCPA) laser system seeded by an all-fiber front-end and employing periodically poled lithium niobate (PPLN) nonlinear media operated near the pulse fluence limits of current commercially available PPLN crystals. The OPCPA delivers 3 µm wavelength pulses with 775 µJ energy at 1 kHz repetition rate, with transform-limited 120 fs pulse duration, diffraction-limited beam quality, and ultrahigh 0.33% rms energy stability over >18 h. Using this laser, we generate soft x-ray high harmonics (HHG) in argon gas by focusing into a low-loss, high-pressure gas-filled anti-resonant hollow core fiber (ARHCF), generating coherent light at photon energies up to the argon L-edge (250 eV) and carbon K-edge (284 eV), with high beam quality and ∼1% rms energy stability. This work demonstrates soft x-ray HHG in a high-efficiency guided-wave phase matched geometry, overcoming the high losses inherent to mid-IR propagation in unstructured waveguides, or the short interaction lengths of gas cells or jets. The ARHCF can operate in the long term without damage and with the repetition rate, stability, and robustness required for demanding applications in spectromicroscopy and imaging. Finally, we discuss routes for further optimizing the soft x-ray HHG flux by driving He at higher laser intensities using either the signal (1.5 μm) or idler wavelengths (3 μm).

Femtosecond lasers↗
DOE OSTI2015

Tunable molecular orientation and elevated thermal stability of vapor-deposited organic semiconductors

Significance Glasses are solids that lack the regular order of crystals. Organic glasses, when produced by deposition from the vapor, can exhibit high levels of molecular orientation that improve performance of devices such as organic light-emitting diodes. We show here that molecular orientation in such glasses is primarily controlled by the substrate temperature during deposition, suggesting that the performance of almost any device based upon amorphous organic materials might be systematically optimized by this route. We explain molecular orientation in the glass in terms of the orientation present near the surface of the corresponding liquid. The highly oriented glasses formed here also exhibit high density and improved thermal stability. These features will likely further enhance the performance of organic electronics devices.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Structural Basis for Inhibitor-Induced Aggregation of HIV Integrase

The allosteric inhibitors of integrase (termed ALLINIs) interfere with HIV replication by binding to the viral-encoded integrase (IN) protein. Surprisingly, ALLINIs interfere not with DNA integration but with viral particle assembly late during HIV replication. To investigate the ALLINI inhibitory mechanism, we crystallized full-length HIV-1 IN bound to the ALLINI GSK1264 and determined the structure of the complex at 4.4 Å resolution. The structure shows GSK1264 buried between the IN C-terminal domain (CTD) and the catalytic core domain. In the crystal lattice, the interacting domains are contributed by two different dimers so that IN forms an open polymer mediated by inhibitor-bridged contacts; the N-terminal domains do not participate and are structurally disordered. Engineered amino acid substitutions at the inhibitor interface blocked ALLINI-induced multimerization. HIV escape mutants with reduced sensitivity to ALLINIs commonly altered amino acids at or near the inhibitor-bound interface, and these substitutions also diminished IN multimerization. We propose that ALLINIs inhibit particle assembly by stimulating inappropriate polymerization of IN via interactions between the catalytic core domain and the CTD and that understanding the interface involved offers new routes to inhibitor optimization.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2017

X-ray spectroscopies studies of the 3d transition metal oxides and applications of photocatalysis

Some recent advances in synchrotron based x-ray spectroscopy enable materials scientists to emanate fingerprints on important materials properties, e.g., electronic, optical, structural, and magnetic properties, in real-time and under nearly real-world conditions. This characterization, then, in combination with optimized materials synthesis routes and tailored morphological properties could contribute greatly to the advances in solid-state electronics and renewable energy technologies. In connection to this, such perspective reflects the current materials research in the space of emerging energy technologies, namely photocatalysis, with a focus on transition metal oxides, mainly on the Fe 2 O 3 - and TiO 2 -based materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1993

Analog Processor To Solve Optimization Problems

Proposed analog processor solves "traveling-salesman" problem, considered paradigm of global-optimization problems involving routing or allocation of resources. Includes electronic neural network and auxiliary circuitry based partly on concepts described in "Neural-Network Processor Would Allocate Resources" (NPO-17781) and "Neural Network Solves 'Traveling-Salesman' Problem" (NPO-17807). Processor based on highly parallel computing solves problem in significantly less time.

Duong, Tuan A.↗
NASA NTRS2016

Proof-of-Concept Demonstrations of a Flight Adjustment Logging and Communication Network

The National Airspace System is a highly complex system of systems within which a number of participants with widely varying business and operating models exist. From the airspace user's perspective, a means by which to operate flights in a more flexible and efficient manner is highly desired to meet their business objectives. From the air navigation service provider's viewpoint, there is a need for increasing the capacity of the airspace, while maintaining or increasing the levels of efficiency and safety that currently exist in order to meet the charter under which they operate. Enhancing the communication between airspace operators and users is essential in order to meet these demands. In the spring of 2015, a prototype system that implemented an airborne tool to optimize en-route flight paths for fuel and time savings was designed and tested. The system utilized in-flight Internet as a high-bandwidth data link to facilitate collaborative decision making between the flight deck and an airline dispatcher. The system was tested and demonstrated in a laboratory environment, as well as in-situ. Initial results from these tests indicate that this system is not only feasible, but could also serve as a growth path and testbed for future air traffic management concepts that rely on shared situational awareness through data exchange and electronic negotiation between multiple entities operating within the National Airspace System.

Underwood, Matthew C.↗
DOE OSTI2018

A way to optimally solve a green time-dependent vehicle routing problem with time windows

This study presents a novel approach to solve the vehicle routing problem by focusing on greenhouse gas emissions and fuel consumption aiming to mitigate adverse environmental effects of transportation. A time-dependent model with time windows is developed to incorporate speed and schedule in transportation planning. The model considers speed limits for different times of the day in a realistic delivery context. Due to the complexity of solving the model, a graph transformation approach is proposed to reduce the complexity of the problem. By means of several steps, the problem is transformed into a vehicle routing problem without time windows. In this way, we can reduce the complexity of the problem. Our method can be used in practice to decrease fuel consumption and greenhouse gas emissions, while total cost is also controlled to some extent. Finally, future research directions and conclusion remarks are provided.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS2012

HURON (HUman and Robotic Optimization Network) Multi-Agent Temporal Activity Planner/Scheduler

HURON solves the problem of how to optimize a plan and schedule for assigning multiple agents to a temporal sequence of actions (e.g., science tasks). Developed as a generic planning and scheduling tool, HURON has been used to optimize space mission surface operations. The tool has also been used to analyze lunar architectures for a variety of surface operational scenarios in order to maximize return on investment and productivity. These scenarios include numerous science activities performed by a diverse set of agents: humans, teleoperated rovers, and autonomous rovers. Once given a set of agents, activities, resources, resource constraints, temporal constraints, and de pendencies, HURON computes an optimal schedule that meets a specified goal (e.g., maximum productivity or minimum time), subject to the constraints. HURON performs planning and scheduling optimization as a graph search in state-space with forward progression. Each node in the graph contains a state instance. Starting with the initial node, a graph is automatically constructed with new successive nodes of each new state to explore. The optimization uses a set of pre-conditions and post-conditions to create the children states. The Python language was adopted to not only enable more agile development, but to also allow the domain experts to easily define their optimization models. A graphical user interface was also developed to facilitate real-time search information feedback and interaction by the operator in the search optimization process. The HURON package has many potential uses in the fields of Operations Research and Management Science where this technology applies to many commercial domains requiring optimization to reduce costs. For example, optimizing a fleet of transportation truck routes, aircraft flight scheduling, and other route-planning scenarios involving multiple agent task optimization would all benefit by using HURON.

Hua, Hook↗
DOE OSTI2023

Probing of the Noninnocent Role of P in Transition-Metal Phosphide Hydrogen Evolution Reaction Electrocatalysts via Replacement with Electropositive Si

Transition-metal phosphides (TMP) have been identified as promising electrocatalysts for the hydrogen evolution reaction (HER). Despite recent computational investigations identifying P sites as being crucial for hydrogen adsorption, the main mode of optimization for TMPs has been focused on changing the metal sites. Here, to experimentally verify computational hypotheses and provide a route for HER electrocatalyst optimization via ternary compounds, we performed systematic experimental studies of structurally related NiSi 1–x P x phases, namely, Ni 2 SiP, Ni 5 Si 2 P 3 , Ni 3 SiP 2 , and Ni 7 Si 2 P 5 , which are ordered derivatives of the NiSi structure (Pnma, oP-8, MnP structure type). We found that P played a significant role in modulating HER activity in an acidic electrolyte because the incorporation of P in NiSi reduced the overpotential at current density j = 10 mA/cm 2 from η 10 = 529 mV (NiSi) to η 10 = 97 mV (Ni 2 SiP). Ni 2 SiP outperformed the current state-of-the-art Ni5P4 electrocatalyst prepared and studied in identical conditions both in terms of activity and stability, which is attributed to the presence of covalent Ni–Si bonding in the structure. Within the family of ternary Ni–Si–P compounds, electrocatalytic activity correlates with the number of Ni-3d states at the Fermi energy.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2024

Optimizing Air Traffic - Integrating Artificial Intelligence and Machine Learning in Flight Path Planning and 3D Airspace Visualization for Air Traffic Control

Air Traffic Control (ATC) systems are vital components of the National Airspace System (NAS). ATC, Airport Traffic Control Towers (ATCT), and Terminal Radar Approach Control (TRACON) are responsible for directing all flights departing from and arriving at airports, managing our nation’s airspace, preventing potential accidents, and ensuring that every flight is accounted for. However, these systems often face challenges in effectively monitoring the skies. Issues such as poor communication between operators, difficulty in performing operations, and the constant need for vigilance frequently burden ATC operators. Additionally, the projected increase in air traffic in the coming years will only exacerbate the stress associated with this role. To address these issues, we propose a system that assists ATC operators in situations such as handovers, emergencies, and routing aircraft to avoid weather hazards. Our solution includes an Artificial Intelligence (AI) and Machine Learning (ML)-based Flight Pathways Planning System (FPPS) designed to find the fastest and most optimal routes for aircraft, taking into account weather conditions, restricted terrain, and Extended-Range Twin-Engine Operational Performance Standards (ETOPS) ratings. The proposed Predictive Weather Planning Model, included in FPPS, adjusts routes based on real-time and forecasted weather conditions. Additionally, our NVIDIA Omniverse 3D Visualization System offers a highly interactive environment for better visualization and a clear view of the airspace. By incorporating these systems, the roles of ATC, ATCT, and TRACON operators will become more manageable and less stressful, equipping them to efficiently handle the growing density of airspace.

Regina Ayoubi↗
DOE OSTI2016

Coordinated Platoon Routing in a Metropolitan Network

Platooning vehicles—connected and automated vehicles traveling with small intervehicle distances—use less fuel because of reduced aerodynamic drag. Given a network de- fined by vertex and edge sets and a set of vehicles with origin/destination nodes/times, we model and solve the combinatorial optimization problem of coordinated routing of vehicles in a manner that routes them to their destination on time while using the least amount of fuel. Common approaches decompose the platoon coordination and vehicle routing into separate problems. Our model addresses both problems simultaneously to obtain the best solution. We use modern modeling techniques and constraints implied from analyzing the platoon routing problem to address larger numbers of vehicles and larger networks than previously considered. While the numerical method used is unable to certify optimality for candidate solutions to all networks and parameters considered, we obtain excellent solutions in approximately one minute for much larger networks and vehicle sets than previously considered in the literature.

Larson, Jeffrey↗
DOE OSTI2017

Optimization of greenhouse gas emissions in second-hand consumer product recovery through reuse platforms

Highlights: • Effects of waste diversion on flow of products to reuse processes. • Framework for solid waste management that focuses on reuse processes for waste diversion. • Application of framework on the material flow and GHG emissions from clothing reuse. - Abstract: Product reuse in the solid waste management sector is promoted as one of the key strategies for waste prevention. This practice is considered to have favorable impact on the environment, but its benefits have yet to be established. Existing research describes the perspective of “avoided production” only, but has failed to examine the interdependent nature of reuse practices within an entire solid waste management system. This study proposes a new framework that uses optimization to minimize the greenhouse gas emissions of an integrated solid waste management system that includes reuse strategies and practices such as reuse enterprises, online platforms, and materials exchanges along with traditional solid waste management practices such as recycling, landfilling, and incineration. The proposed framework uses material flow analysis in combination with an optimization model to provide the best outcome in terms of GHG emissions by redistributing product flows in the integrated solid waste management system to the least impacting routes and processes. The optimization results provide a basis for understanding the contributions of reuse to the environmental benefits of the integrated solid waste management system and the exploration of the effects of reuse activities on waste prevention. A case study involving second-hand clothing is presented to illustrate the implementation of the proposed framework as applied to the material flow. Results of the case study showed the considerable impact of reuse on GHG emissions even for small replacement rates, and helped illustrate the interdependency of the reuse sector with other waste management practices. One major contribution of this study is the development of a framework centered on product reuse that can be applied to identify the best management strategies to reduce the environmental impact of product disposal and to increase recovery of reusable products.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2024

Redesigning large-scale multimodal transit networks with shared autonomous mobility services

Here, this study addresses a large-scale multimodal transit network design problem, with Shared Autonomous Mobility Services (SAMS) as both transit feeders and an origin-to-destination mode. The framework captures spatial demand and modal characteristics, considers intermodal transfers and express services, determines transit infrastructure investment and path flows, and generates transit routes. A system-optimal multimodal transit network is designed with minimum total door-to-door generalized costs of users and operators, satisfying transit origin-destination demand within a pre-set infrastructure budget. Firstly, the geography, demand, and modes in each zone are characterized with continuous approximation. The decisions of network link investment and multimodal path flows in zonal connection optimization are formulated as a minimum-cost multi-commodity network flow (MCNF) problem and solved efficiently with a mixed-integer linear programming (MILP) solver. Subsequently, the route generation problem is solved by expanding the MCNF formulation to minimize intramodal transfers. The model is illustrated through a set of experiments with the Chicago network comprised of 50 zones and seven modes, under three scenarios. The computational results present savings in traveler journey time and operator cost demonstrating the potential benefits of collaboration between multimodal transit systems and SAMS.

Autonomous vehicles↗
NASA NTRS2010

Concepts and Challenges for Environmentally Friendly En Route Operations

A flight trajectory optimization algorithm with fuel and contrails models, which develops alternative flight paths, provides policy makers the necessary data to make tradeoffs between persistent contrails mitigation and aircraft fuel consumption. This study develops an algorithm that calculates wind-optimal trajectories for cruising aircraft while avoiding the regions of airspace prone to persistent contrails formation. The optimal trajectory is derived using Singular Perturbation Method. The regions of airspace favorable to persistent contrails formation are modeled as high-risk areas that aircraft should avoid and are adjustable. The tradeoffs between persistent contrails formation and additional travel time are investigated for wind-optimal trajectories and various contrails-avoidance trajectories at 10 different cruising altitudes for flights departing from Chicago and San Diego to New York. The additional travel times required for avoiding 100% persistent contrails formation at various flight altitudes ranged from approximately 0% to 4.3% for flights from Chicago to New York. For flights between San Diego and New York, additional traveling times vary between 1.3% and 5% depending on the cruise altitude and the percentage of contrail avoidance. Talk will present the results of aircraft fuel consumptions that are proportional to the travel time for cruising aircraft.

Sridhar, Banavar↗