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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 73 records · Page 4

Mapping Spiking Neural Networks to Heterogeneous Crossbar Architectures using Integer Linear Programming

Advances in novel hardware devices and architectures allow Spiking Neural Network (SNN) evaluation using ultra-low power, mixed-signal, memristor crossbar arrays. As individual network sizes quickly scale beyond the dimensional capabilities of single crossbars, networks must be mapped onto multiple crossbars. Crossbar sizes within modern Memristor Crossbar Architectures (MCAs) are determined predominately not by device technology but by network topology; more, smaller crossbars consume less area thanks to the high structural sparsity found in larger, brain-inspired SNNs. Motivated by continuing increases in SNN sparsity due to improvements in training methods, we propose utilizing heterogeneous crossbar sizes to further reduce area consumption. This approach was previously unachievable as prior compiler studies only explored solutions targeting homogeneous MCAs. Our work improves on the state-of-the-art by providing Integer Linear Programming (ILP) formulations supporting arbitrarily heterogeneous architectures. By modeling axonal interactions between neurons, our methods produce better mappings while removing inhibitive a priori knowledge requirements. We first show a 16.7-27.6% reduction in area consumption for square-crossbar homogeneous architectures. Then, we demonstrate 66.9-72.7% further reduction when using a reasonable configuration of heterogeneous crossbar dimensions. Next, we present a new optimization formulation capable of minimizing the number of inter-crossbar routes. When applied to solutions already near-optimal in area, an 11.9-26.4% routing reduction is observed without impacting area consumption. Finally, we present a profile-guided optimization capable of minimizing the number of runtime spikes between crossbars. Compared to the best-area-then-route optimized solutions, we observe a further 0.5-14.8% inter-crossbar spike reduction while requiring 1–3 orders of magnitude less solver time.

Pohl, Devin [ORNL] (ORCID:0009000040149027)↗

RouteE API

This is the API endpoint for RouteE energy prediction, which can be used to get both single vehicle link or route energy estimates and transportation network-wide energy consumption estimates for a variety of vehicles. This enables external researchers and transportation engineers to access and utilize NREL's growing library of pre-trained vehicle models for prediction of transportation energy consumption. This API provides three endpoints: • /route: Energy estimation of a vehicle over a planning link or sequence of links (route). • /network: Network-wide estimation of energy consumption for all vehicle traffic in the desired area. • /compass: Energy-optimal “eco-routing” between input origin and destination coordinates (Currently in beta for Denver metro area only).

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

RouteE API

This is the API endpoint for RouteE energy prediction, which can be used to get both single vehicle link or route energy estimates and transportation network-wide energy consumption estimates for a variety of vehicles. This enables external researchers and transportation engineers to access and utilize NREL's growing library of pre-trained vehicle models for prediction of transportation energy consumption. This API provides three endpoints: - /route: Energy estimation of a vehicle over a planning link or sequence of links (route). - /network: Network-wide estimation of energy consumption for all vehicle traffic in the desired area. - /compass: Energy-optimal “eco-routing” between input origin and destination coordinates (Currently in beta for Denver metro area only).

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

RouteE API

This is the API endpoint for RouteE energy prediction, which can be used to get both single vehicle link or route energy estimates and transportation network-wide energy consumption estimates for a variety of vehicles. This enables external researchers and transportation engineers to access and utilize NLR's growing library of pre-trained vehicle models for prediction of transportation energy consumption. This API provides three endpoints: - /route: Energy estimation of a vehicle over a planning link or sequence of links (route). - /network: Network-wide estimation of energy consumption for all vehicle traffic in the desired area. - /compass: Energy-optimal “eco-routing” between input origin and destination coordinates (Currently in beta for Denver metro area only).

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

Aerial drone fleet deployment optimization with endogenous battery replacements for direct delivery of time-sensitive products

Aerial drones offer a distinct potential to reduce the delivery time and energy consumption for the delivery of time-sensitive and small products. However, there is still a need in the relevant industry to understand the performance of drone-based delivery under different business needs and drone operating conditions. We studied a drone deployment optimization problem for direct delivery of time-sensitive products with release dates to customers maintaining a specified time window. This paper presents a new mixed-integer programming model, new valid inequalities, a new greedy heuristic algorithm, and a Genetic algorithm to help business owners optimally schedule and route their drone fleet minimizing the required fleet size, the required number of additional batteries, and total energy consumption. A realistic feature of the optimization method is that instead of replacing the drone battery after each return to the depot, it keeps track of the remaining energy in the drone battery and decides on battery replacements accounting for the drone routing and the user-specified minimum required battery energy. Numerical results based on real data from drone flight tests and prepared food delivery industry provide insights into the effect of different practical drone operating parameters on the required fleet size, the required number of battery replacements, and energy consumption. Here, results demonstrate that the proposed heuristic algorithm substantially outperforms the accelerated CPLEX in runtime while sacrificing the solution quality by a small amount. Additionally, results show that using a mixed fleet of hexacopter and quadcopter drones reduces the total energy consumption by 48.52% compared to using a homogeneous fleet of only hexacopters.

Drone energy consumption↗

Integrated Resource Supply-Demand-Routing Model for the COVID-19 Crisis

As part of the Department of Energy response to the novel coronavirus disease (COVID-19) pandemic of 2020, a modeling effort was sponsored by the DOE Office of Science. Through this effort, an integrated planning framework was developed whose capabilities were demonstrated with the combination of a treatment resource demand model and an optimization model for routing supplies. This report documents this framework and models, and an application involving ventilator demands and supplies in the continental United States. The goal of this application is to test the feasibility of implementing nationwide ventilator sharing in response to the COVID-19 crisis. Multiple scenarios were run using different combinations of forecasted and observed patient streams, and it is demonstrated that using a "worst-case forecast for planning may be preferable to best mitigate supply-demand risks in an uncertain future. There is also a brief discussion of model uncertainty and its implications for the results.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

QuComm: Optimizing Collective Communication for Distributed Quantum Computing

Distributed quantum computing (DQC) is a scalable way to build a large-scale quantum computing system while the error-prone nonlocal communication between DQC nodes may heavily degrade the fidelity of the distributed quantum program and thus demands specific compiler optimizations. Previous compilers on DQC communication optimization either assumes unlimited communication resource or a few communication qubits due to the hardware limitation. The former compilers may not be efficient when interfacing with communication-resource-constrained DQC hardware while the latter compilers lose the opportunities of optimizing collective communication and routing concurrent communication as they unnecessarily couple limited communication qubits with the implementation of expensive inter-node operations. In this paper, we invent the communication buffer, a communication facility consisting of idle qubits in each compute node, to decouple the execution of inter-node quantum operations from communication qubits: communication qubits are devoted to generating inter-node entanglement while internode operations are conducted in the communication buffer. The communication buffer provides an intermediate layer for inter-node communication and paves the way for collective communication optimization. We then propose QuComm, a buffer-based compiler framework that first performs smart buffer allocation according to communication characteristics of the distributed quantum program and then optimizes and collectively routes inter-node quantum operations. Experimental results on a hierarchical DQC system show that the proposed QuComm can reduce the most expensive inter-node communication request and the latency of various distributed quantum programs by 50.4% and 47.6% on average, respectively.

Wu, Anbang↗

Socially-aware evaluation framework for transportation

Technological advancements are rapidly changing traffic management in cities. Navigation applications, in particular, have impacted cities in many ways by rerouting traffic. As different routing strategies distribute traffic differently, understanding these disparities across multiple city-relevant dimensions is extremely important for decision-makers. We develop a multi-themed framework called Socially- Aware Evaluation Framework for Transportation (SAEF), which assists in understanding how traffic routing and the resultant dynamics affect cities. The framework is presented for four Bay Area cities, for which we compare three routing strategies - user equilibrium travel time, system optimal travel time, and system optimal fuel. The results demonstrate that many neighborhood impacts, such as traffic load on residential streets and around minority schools, degraded with the system-optimal travel time and fuel routing in comparison to the user-equilibrium travel time routing. The findings also show that all routing strategies subject the city's disadvantaged neighborhoods to disproportionate traffic exposure. Our intent with this work is to provide an evaluation framework that enables reflection on the consequences of traffic routing and management strategies, allowing city planners to recognize the trade-offs and potential unintended consequences.

99 GENERAL AND MISCELLANEOUS↗

Self‐Consistent Convolutional Density Functional Approximations: Application to Adsorption at Metal Surfaces

The exchange-correlation (XC) functional in density functional theory is used to approximate multi-electron interactions. A plethora of different functionals are available, but nearly all are based on the hierarchy of inputs commonly referred to as “Jacob's ladder.” This paper introduces an approach to construct XC functionals with inputs from convolutions of arbitrary kernels with the electron density, providing a route to move beyond Jacob's ladder. We derive the variational derivative of these functionals, showing consistency with the generalized gradient approximation (GGA), and provide equations for variational derivatives based on multipole features from convolutional kernels. A proof-of-concept functional, PBEq, which generalizes the PBEα framework with mathematical equation being a spatially-resolved function of the monopole of the electron density, is presented and implemented. It allows a single functional to use different GGAs at different spatial points in a system, while obeying PBE constraints. Analysis of the results underlines the importance of error cancellation and the XC potential in data-driven functional design. After testing on small molecules, bulk metals, and surface catalysts, the results indicate that this approach is a promising route to simultaneously optimize multiple properties of interest.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Visualizing plant cell wall changes proves the superiority of hydrochloric acid over sulfuric acid catalyzed γ-valerolactone pretreatment

Thermochemical pretreatment is one of the key steps to process lignocellulosic biomass for production of biofuels and biomaterials. γ-valerolactone (GVL) has been used as a green and renewable solvent to efficiently dissolve lignin under acidic conditions and enhance subsequent enzyme digestibility. Further improvement is still required to lower the pretreatment temperature in order to reduce sugar degradation and irreversible lignin condensation, as well as the capital cost. In this study, we compared the use of HCl and H 2 SO 4 as catalysts during GVL pretreatment, and found the performance of GVL-HCl at 100 °C was comparable to that of GVL-H 2 SO 4 at 120 °C in terms of xylan and lignin removal and enzyme digestibility. We further monitored the lignin removal and cellulose accessibility in the cell walls at different pretreatment time points by imaging the changes in lignin auto-fluorescence and in CtCBM3-GFP binding with confocal laser scanning microscopy (CLSM), respectively. We found GVL-HCl pretreatment at a relative low temperature (100 °C) could rapidly remove lignin in the compound middle lamella and cell corner areas, which concurred with the increase of CtCBM3-GFP binding in these areas. Real-time imaging of cell wall degradation by cellulases further revealed that the secondary cell walls could be digested from both cell lumen and CML sides, and eventually fully deconstructed within 24 h. Furthermore, our results provide new insight into the effects of chloride anions on plant cell wall structure during GVL pretreatment, and offer potential routes to further optimize and enhance the efficiency of GVL-based pretreatment.

09 BIOMASS FUELS↗

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↗

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)↗

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↗

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↗

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↗

A Vehicle-to-Grid planning framework incorporating electric vehicle user equilibrium and distribution network flexibility enhancement

The rapid surge in electric vehicle (EV) adoption, coupled with advancements in charging technologies, emphasizes the critical necessity for expanding EV recharging infrastructure. Simultaneously, the Distribution Network (DN) encounters escalating challenges in meeting charging demand during peak traffic periods. Consequently, there is a mounting demand for the deployment of innovative Vehicle-to-Grid (V2G) technologies to augment the DN’s flexibility in power dispatch and alleviate travel costs for EV users. Hence, this paper proposes an EV-user-equilibrium-(UE)-constrained V2G planning framework that enhances flexibility in the DN. The framework aims to ascertain the optimal placement and capacity of EV charging stations (EVCSs) and V2G charging piles within the Transportation Network (TN). It takes into account the equilibrium condition stemming from competitive EV charging and routing behaviors alongside the optimal expansion of DN energy resources to accommodate the electricity supplied by the V2G piles. This study commences by analyzing EV drivers’ travel decisions, considering the influence of charging and V2G pile locations and sizes. Subsequently, we tackle the Traffic Assignment Problem with User Equilibrium (TAP-UE) model to characterize the steady-state traffic flow distribution of EVs. Following this, we formulate the optimization model for the Coordinated Power and Transportation Network (CPTN), which encompasses the optimal expansion of DN facilities and traffic flow regulation under UE conditions. To mitigate the computational complexity associated with the V2G planning model, we introduce a series of linearization methods to obtain a manageable Mixed-Integer Linear Programming (MILP) solution. Finally, to validate the efficacy of our proposed planning framework, we apply it to two test systems, including a real-world case study. Through these case studies, we explore the necessity and potential benefits of V2G technologies.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Connected and automated vehicles, driving systems, and control logic for info-rich eco-autonomous driving

A method for controlling automated driving operations of a vehicle includes determining vehicle origin and destination data, and generating a graphical representation of a road network with multiple candidate routes between the vehicle's origin and destination. Road-level data, including speed, turn angle, and/or gradient data, is received for each candidate route, and respective total energy uses are estimated for the vehicle to traverse across the candidate routes. Multiple candidate driving strategies, each having respective speed and acceleration profiles, are determined for the candidate route with the lowest estimated total energy use. An optimal candidate driving strategy is selected through a cost evaluation of the associated speed and acceleration profiles and forward movement simulations of the vehicle over a prediction horizon. Command signals are transmitted to the vehicle's steering and/or powertrain systems to execute control operations based on the optimal driving strategy and the candidate route with the lowest energy use.

Zhao, Junfeng↗

A New Family of Ternary Intermetallic Compounds with Dualistic Atomic Ordering – The ZIP Phases

A new family of nanostructured ternary intermetallic compounds − named the ZIP phases − is introduced in this work. The ZIP phases exhibit dualistic atomic ordering, i.e., they form two structural variants: one with the fcc diamond cubic structure (space group Fd$\bar{3}$m) and one with the hexagonal structure (space group P6 3 /mmc). They are also characterized by metallic behavior, ionic bonding, and atomic zigzagging. Powder metallurgical routes involving pressure-assisted densification are adopted to demonstrate ZIP phase synthesis in the Nb-Si-Ni, Nb-Si-Co, Ta-Si-Ni, V-Si-Ni, and Nb-Si-Fe ternary systems. Crucially, reactive hot pressing is capable of producing high-purity ZIP phase materials after the judicious, elemental system-specific optimization of the processing route. Synthesis of phase-pure materials – demonstrated in the Nb-Si-Ni ternary system by the synthesis of quasi phase-pure Nb 3 SiNi 2 and Ni 3 SiNb 2 ZIP phase-based materials – is a steppingstone to the prospective exploitation of the ZIP phases. Characterization of Nb 3 SiNi 2 and Ni 3 SiNb 2 involves crystal structure determination, spatially resolved chemical analysis, and determination of select thermal, electrical, magnetic, mechanical, and physical properties. Density functional theory is used to assess the stability of Nb 3 SiNi 2 & Ni 3 SiNb 2 and derivative binary compounds at different temperatures, also exploring the exfoliation of these two ZIP phases along specific surfaces to produce 2D derivatives.

Intermetallic compounds (IMCs)↗