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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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Integrated Transportation-Energy Systems Modeling

Transportation is currently the least-diversified energy demand sector, with over 90% of global transportation energy use coming from petroleum product. After over a century of petroleum dominance, however, many leading experts anticipate major electrification trends that could disrupt the transportation energy demand landscape. These changes in electricity demand complement profound changes happening within electric power supply systems, including integration of variable renewables, distributed generation and storage, and greater participation in power system planning and operations from traditionally passive consumers. This broader context underscores the importance of understanding how transportation electrification will impact electricity demand, including changes in the load shapes that characterize the system and the opportunity to leverage flexible EV charging to more cost-effectively balance demand and supply. This talk provides an overview of recent findings on infrastructure requirements to support EV adoption, integration challenges and the impact of EV on power systems, and opportunities to leverage flexible (or smart) EV charging to support power system planning and operations.

ADVANCED PROPULSION SYSTEMS,ENERGY PLANNING, POLIC↗

Red Hills Storage Hub Feasibility Study - Summary of Milestone 2 - Conceptual Basis of Plants and Pipeline Infrastructure

This document provides the first conceptual-level design of plants and pipeline infrastructure, including maps showing the project location, the potential footprint of the carbon capture and storage plant, the potential site of the capture and compression unit, and the conceptual pipeline layout for transporting the CO2 product from the capture facility to the future potential injection sites.

Carbon Capture and Storage,CarbonSAFE↗

Structure–Transport Properties Governing the Interplay in Humidity-Dependent Mixed Ionic and Electronic Conduction of Conjugated Polyelectrolytes

Polymeric mixed ionic-electronic conductors (MIECs) are of broad interest in the field of energy storage and conversion, opto-electronics, and bioelectronics. A class of polymeric MIECs are conjugated polyelectrolytes (CPEs), which possess a p-conjugated backbone imparting electronic transport characteristics along with side chains comprised of a pendant ionic group to allow for ionic transport. Here, our study focuses on the humidity-dependent structure-transport properties of poly[3-(potassium-n-alkanoate) thiophene-2,5-diyl] (P3KnT) CPEs with varied side-chain lengths of n = 4, 5, 6, and 7. UV-Vis spectroscopy along with electronic paramagnetic resonance (EPR) spectroscopy reveal the infiltration of water leads to a hydrated, self-doped state that allows for electronic transport. The resulting humidity-dependent ionic conductivity (σ i ) of the thin films shows a monotonic increase with relative humidity (RH) while electronic conductivity (σ e ) follows a nonmonotonic profile. The values of σ e continue to rise with increasing RH reaching a local maximum after which σ e begins to decrease. P3KnTs with higher n values demonstrate greater resiliency to increasing RH before suffering decrease in σ e . This drop in σ e is attributed to two factors. First, disruption of the locally-ordered π-stacked domains observed through in situ humidity-dependent grazing incidence wide angle X-ray scattering (GIWAXS) experiments can account for some of the decrease in σ e . A second and more dominant factor is attributed to the swelling of the amorphous domains where electronic transport pathways connecting ordered domains are impeded. P3K7T is most resilient to swelling (based on ellipsometry and water uptake measurements) where sufficient hydration allows for high σ i (1.0 × 10 -1 S/cm at 95% RH) while not substantially disrupting σ e (1.7 × 10 -2 S/cm at 85% RH and 8.0 × 10 -3 S/cm at 95% RH). Overall, our study highlights the complexity of balancing electronic and ionic transport in hydrated CPEs.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Building Artificial Layered Solids from the Bottom-up: Materials by Design to Enable New Energy Technologies

This final technical report summarizes the key accomplishments on this DOE Early Career Program award received by PI Guihua Yu at the University of Texas at Austin. The main goal of this ECP award was to develop synthetic methodologies, self-assembly approaches towards structurally controlled nanosheets-like solids from the bottom up, and to understand and characterize their chemical/physical characteristics for the design of future-generation energy devices with novel functions and properties, that will have direct implications for energy science and technologies such as energy storage and conversion, and catalysis. The project accomplished these goals by completing the following objectives: • Rational design, synthesis, and self-assembly of structurally-controlled molecular ‘nanosheets’ materials. Moving beyond conventional van der Waals two-dimensional crystals, this project enables new synthesis and processing strategies to develop ultrathin nanosheets materials, from inorganic transition-metal oxides-based, to hybrid organic-inorganic nanomaterials, with structural factors such as facet, thickness and pore structure being well controlled during synthesis or assembly processes. • Fundamental understanding and electrochemical characterization of these assembled molecular ‘nanosheets’ materials via charge/mass transport studies through electrochemical intercalation of different metal ions for next-generation energy storage, as well as electrocatalytic studies using this new material platform for understanding catalytic reaction kinetics and the roles of surface functionalization and interface interactions owing to atomic thickness, nanoscale porosity, and other structural factors.

36 MATERIALS SCIENCE↗

Achieving Diesel Powertrain Ownership Parity in Battery Electric Heavy Duty Commercial Vehicles Using a Rapid Recurrent Recharging Architecture

Battery electric vehicles (BEV) in heavy duty (HD) commercial freight transport face challenging technoeconomic barriers to adoption. Specifically, beyond safety and compliance, fleet and operational logistics require both high up-time and parity with diesel system productivity/Total Cost of Ownership (TCO) to enable strong adoption of electrified powertrains. At present, relatively high energy storage prices coupled with the increased weight of BEV systems limit the practicality of HD commercial freight transport to shorter range applications, where smaller batteries will suffice for the mission energy requirements (single operational shift). This paper presents an approach to extend the feasibility of BEV HD trucking for a broad range of applications. The concept is based on the leveraging rapid and recurrent recharging of a BEV HD truck that may either already make frequent stops due to shipment drop-offs/reloading or be required to make frequent stops along with longer missions for recharging. While the challenges of the latter are well appreciated, the concept proposed explores making minimal impact to overall mission time by targeting high C-rate charging while optimizing the frequency (miles) through which these events must occur. The concept optimizes battery size and chemistry, such that the expected life (years and total energy throughput) is balanced with the depth of discharge between recharging events, thus making complete use of the energy available through the life of the battery system. The solution is constrained to minimize the impact on payload capacity. The paper analyzes critical levers in achieving diesel price parity (based on a simplified vehicle TCO), achieved through different purchase options (including lease versus buy) and operational models (half-life swap out). Finally, the paper identifies the application design domain where these solutions are viable with limited impact on fleet operations.

Sujan, Vivek↗

Mathematical modeling of novel porous transport layer architectures for proton exchange membrane electrolysis cells

Thin foil based porous transport layers (PTLs) that contain highly structured pore arrays have shown promise as anode PTLs in proton exchange membrane electrolysis cells. These novel PTLs, fabricated with advanced manufacturing techniques, produce thin, tunable, multifunctional layers with reduced flow and interfacial resistances and high thermal and electric conductivities. To further optimize their design, it is important to understand their fundamental impact on the transport of protons, electrons, and liquid/vapor mixtures in the electrode. In this work, we develop a two-dimensional multiphysics model to simulate the coupled electrochemistry and multiphase transport in an electrolysis cell operated with the novel PTL architecture. The results show that larger pores improve access of water to the anode catalyst layer, which is beneficial for both the oxygen evolution reaction and membrane hydration. Larger pore sizes also improve oxygen gas transport from the catalyst layer, because generated oxygen gas is forced to travel in-plane through the anode catalyst layer until it reaches a pore opening that is connected to a channel. The discussed results confirm that the proposed thin foil based PTLs are fundamentally different from conventional PTLs, such as felts or layered meshes. The model developed in this work also provides generalizable insight into fundamental PEMEC phenomena, such as the competition between liquid and gas phase transport, membrane hydration and water management, and nonuniform electrochemical reactions, which are processes relevant to all PEMEC designs.

25 ENERGY STORAGE↗

Electronic, Ionic, and Mixed Conduction in Polymeric Systems

Polymers that simultaneously transport electrons and ions are paramount to drive the technological advances necessary for next-generation electrochemical devices, including energy storage devices and bioelectronics. However, efforts to describe the motion of ions or electrons separately within polymeric systems become inaccurate when both species are present. In this paper, we highlight the basic transport equations necessary to rationalize mixed transport and the multiscale materials properties that influence their transport coefficients. Potential figures of merit that enable a suitable performance benchmark in mixed conducting systems independent of end application are discussed. Practical design and implementation of mixed conducting polymers require an understanding of the evolving nature of structure and transport with ionic and electronic carrier density to capture the dynamic disorder inherent in polymeric materials.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

Computational design of thermoelectric alloys through optimization of transport and dopability

Alloying is a common technique to optimize the functional properties of materials for thermoelectrics, photovoltaics, energy storage etc. Designing thermoelectric (TE) alloys is especially challenging because it is a multi-property optimization problem, where the properties that contribute to high TE performance are interdependent. In this work, we develop a computational framework that combines first-principles calculations with alloy and point defect modeling to identify alloy compositions that optimize the electronic, thermal, and defect properties. We apply this framework to design n-type Ba 2(1–x) Sr 2x CdP 2 Zintl thermoelectric alloys. Our predictions of the crystallographic properties such as lattice parameters and site disorder are validated with experiments. To optimize the conduction band electronic structure, we perform band unfolding to sketch the effective band structures of alloys and find a range of compositions that facilitate band convergence and minimize alloy scattering of electrons. Here, we assess the n-type dopability of the alloys by extending the standard approach for computing point defect energetics in ordered structures. Through the application of this framework, we identify an optimal alloy composition range with the desired electronic and thermal transport properties, and n-type dopability. Such a computational framework can also be used to design alloys for other functional applications beyond TE.

36 MATERIALS SCIENCE↗

Tailoring the Mass Transport to Achieve High-Performing Unitized Regenerative Fuel Cells Considering Practical Operating Conditions

Unitized regenerative fuel cells (URFCs) convert electrical energy to chemical bonds in hydrogen during charge and convert chemical energy to output electricity during discharge, offering a promising solution to long-term energy storage. Recent studies indicate that the round-trip-voltaic efficiency (RTE) and longevity of URFCs are limited by complex mass transport during charging and discharging. Here, we first investigate how different porous transport layer (PTL) structures can impact URFC performance. The preferred PTL has a low tortuosity and high porosity, leading to a high RTE above 50% at 1 A cm −2 using Nafion 212. Moreover, thicker membranes, such as Solvay 90, are required to ensure mechanical stability and minimize H 2 crossover when operating under high differential pressure. Although this assembly inevitably leads to a higher ohmic loss, the RTE can be improved by further tailoring the electrode structures to facilitate mass transport by using supported catalyst, which still achieves over 50% RTEs at 1 A cm −2 . Optimization of porous structure to mitigate mass transport resistance with appropriate materials down selection considering practical application requirements can be a key design principle for achieving high-performing URFCs.

25 ENERGY STORAGE↗

Confinement effects on the solvation structure of solvated alkaline metal cations in a single-digit 1T-MoS 2 nanochannel: A first-principles study

Confinement plays an important role in determining ion transport in porous materials, which, in turn, may influence the performance of many energy storage and desalination devices. In this work, we combined density functional theory (DFT) with an implicit solvation model and ab initio molecular dynamics (AIMD) to investigate the effects of nanoconfinement on several solvated alkaline metal cations in a single-digit 1T-MoS 2 nanochannel. Our DFT calculations with a solvation model indicated that cations with stronger hydration energy introduce a higher number of co-intercalated water molecules into the channel, consistent with early experimental observation obtained for MXene (2D transition metal carbide) channels. The predicted optimal water numbers for the cations were then used for AIMD simulations that explicitly include the effects of the solvent. When compared with the cations in bulk solution, our simulations showed that the hydration structure and coordination number (CN) of the solvated cations confined in the MoS 2 channel can be significantly altered. Further, we found that larger cations with weaker hydration energy (K + , Rb + , and Cs + ) exhibited a distinctive CN decrease under confinement, while smaller cations (Li + and Na + ) retained a similar hydration shell as in the bulk solution. More specifically, the hydration shell of large cations (K + , Rb + , and Cs + ) in MoS 2 showed similar features of the coordination angle to the bulk, which suggests the partially broken hydration shell with no geometry change under confinement. Our simulations provided insights into the change of the hydration structure of alkaline metal cations under confinement, which may have important implications on their transport in the 1T-MoS 2 channel.

36 MATERIALS SCIENCE↗

ORBIT CORRECTION STUDIES ON THE ELECTRON TRANSPORT LINE FROM RCS TO ESR

A dedicated electron transfer line from Rapid Cycling Synchrotron (RCS) to Electron Storage Ring (ESR), referred to as the RTE line has been designed for the Electron-Ion Collider (EIC). The beamline follows a straight-line geometry, with a length of 133 m, and is consists with two matching sections and a FODO section for beam diagnostics. Imperfections with magnet alignments introduce orbit distortions, making orbit correction scheme a critical component in the design. To facilitate orbit correction, each quadrupole magnet is equipped with a pair of beam position monitors (BPMs) and kickers. The Singular Value Decomposition (SVD) algorithm is used for orbit correction and tolerance studies. This paper presents the ongoing progress in the optics design and error correction scheme of the RTE line.

Neththikumara, I. [Thomas Jefferson National Accel↗

Balancing molecular level influences of intermolecular frustrated Lewis pairs (FLP) for successful design of FLP catalysts for hydrogen storage applications

The rise in energy demands and the deleterious environmental issues related to fossil fuels has led to a surge of interest in hydrogen as a "green" alternative. Hydrogen's extraordinary energy density makes it a potential energy and economic "power"-house. Significant research has been dedicated to materials-based hydrogen storage. One area, liquid organic hydrogen carriers (LOHC) is of substantial interest for the reversible transportation of hydrogen from production to end-use facilities. There are challenges associated with this technology including the dependency on precious metal-based catalysts. Recent work in frustrated Lewis pair (FLP) catalysis demonstrates promise for addressing these challenges. Here this review is focused on assessing recent literature on the utilization of intermolecular FLP main group catalysts for improved hydrogenation/dehydrogenation of various substrates including potential LOHC complexes. This review will present an overview of FLPs, highlight potential hydrogen storage applications, and propose areas where knowledge gaps exist that require further investigations.

08 HYDROGEN↗

H-2-SALT: Storing Fossil Energy as Hydrogen in Salt Caverns

Hydrogen storage in subsurface caverns is known as perhaps largest and longest-term energy storage system. While few such systems are currently in service (e.g., Texas; Teesside, UK), they are envisioned as being a pillar of the current energy transition that will allow intermittent power production from renewable sources (e.g., wind, solar) to be balanced with demand at grid-scale. In addition, hydrogen energy storage can allow existing fossil power plants to run more economically either by minimizing startups/shutdowns or by allowing them to take advantage of arbitrage. Finally, stored hydrogen can feed a variety of non-power users such as pipeline gas, heating, transportation, and manufacturing. The H-2-SALT paper study assessed the feasibility of a power-to-hydrogen system utilizing salt cavern storage of hydrogen in bedded salt in central Kansas, where over 750 such caverns have been constructed to date, of which approximately 350 are still in service. Legacy well and salt cavern data were collected to develop a regional geological database for two sites in Central Kansas and adjacent areas for use in more detailed geological and geomechanical site characterization efforts. This study found commercial viability and competitiveness of large-scale, electrolytic H 2 production and storage ($1.78 per kg H 2 ) that can be used for both electrical power supply to the grid during high-priced electricity periods (including co-firing with NG and fuel cell power production) and sale of H 2 for various industries, such as petrochemicals or transportation. The commercial potential of the H-2-SALT system is also relatively high because each of its components operate commercially today. It is recommended that a stratigraphic test well be drilled to collect log data and core samples that can reduce uncertainty surrounding geological and geomechanical properties of the salt beds that will be required for further cavern and energy storage system design studies.

03 NATURAL GAS↗

Final Technical Report: Transport of Complex Mixtures in Ion-Containing Polymer Membranes

Permselective ion-containing membranes are an integral component for many applications from water treatment, fuel cells, and solar fuels devices where the selective transport of molecules and ions is desired. In solar fuels devices, ion-containing polymer membranes are responsible for permitting selective transport of ions between electrodes to maintain overall charge neutrality yet limit transport of reaction products produced at the electrodes. While the transport of single solutes through such membranes has been fairly well described, binary and multicomponent transport is poorly understood due to the myriad of interactions that occur in these systems (i.e. between co-permeants and between permeants and the membrane). Solar fuels devices are just one example of an application where understanding the transport of multiple simultaneous species is critically important to improving device performance as product crossover leads to reductions in overall device performance. The objectives of this research was to improve our understanding of the complex array of factors that influence transport behavior of multiple solutes within ion-containing polymer membranes. This experimental project addressed the lack of fundamental understanding of multicomponent transport behavior by synthesizing ion exchange membranes with varied incorporation of comonomers (ionic and neutral moieties) to investigate fundamental relationships between membrane structure, membrane physiochemical properties, and transport behavior of solutes and complex solute mixtures through dense, hydrated membranes.

25 ENERGY STORAGE↗

Plan for Development and Application of Risk Assessment Approach for Transportation Package Approval of an MNPP for Domestic Highway Shipment

For nuclear reactors, Probabilistic Risk Assessment (PRA) has been conducted since the 1970s [e.g., see WASH-1400 (NRC 1975), NUREG-1150 (NRC 1990), and NUREG-1935 (Chang et al. 2012)]. PRA has also been used to assess a dry cask storage system at a nuclear power plant [see NUREG-1864 (NRC 2007)]. PRA techniques have also been applied to the transportation of spent nuclear fuel, most notably in NUREG/CR-4829 (Fischer et al. 1987), NUREG/CR-6672 (Sprung et al. 2000), and NUREG-2125 (NRC 2014). Additional guidance is provided in International Atomic Energy Agency (IAEA) IAEA-TECDOC-1346 (2003). Transportation PRA was also used in the evaluations of transportation impacts in reports such as the Repository Final Environmental Impact Statement (DOE 2002) and the Repository Final Supplemental Environmental Impact Statement (DOE 2008).

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Transport–Friendly Microstructure in SSC–MEA: Unveiling the SSC Ionomer–Based Membrane Electrode Assemblies for Enhanced Fuel Cell Performance

The significant role of the cathodic binder in modulating mass transport within the catalyst layer (CL) of fuel cells is essential for optimizing cell performance. This investigation focuses on enhancing the membrane electrode assembly (MEA) through the utilization of a short-side-chain perfluoro-sulfonic acid (SSC-PFSA) ionomer as the cathode binder, referred to as SSC-MEA. This study meticulously visualizes the distinctive interpenetrating networks of ionomers and catalysts, and explicitly clarifies the triple-phase interface, unveiling the transport-friendly microstructure and transport mechanisms inherent in SSC-MEA. The SSC-MEA exhibits advantageous microstructural features, including a better-connected ionomer network and well-organized hierarchical porous structure, culminating in superior mass transfer properties. Relative to the MEA bonded by long-side-chain perfluoro-sulfonic acid (LSC-PFSA) ionomer, noted as LSC-MEA, SSC-MEA exhibits a notable peak power density (1.23 W cm –2 ), efficient O 2 transport, and remarkable proton conductivity (65% improvement) at 65 °C and 70% relativity humidity (RH). These findings establish crucial insights into the intricate morphology-transport-performance relationship in the CL, thereby providing strategic guidance for developing highly efficient MEA.

25 ENERGY STORAGE↗

Electrochemical properties of poly(ethylene oxide) electrolytes above the entanglement threshold

The ion transport in electrolytes depends on three transport coefficients, conductivity (κ), salt diffusion coefficient (D), and the cation transference number with respect to the solvent velocity ($t_+^0$), and the thermodynamic factor ($T_f$). Current methods for determining these parameters involve four separate experiments, and the coupled nature of the equations used to determine them generally results in large experimental uncertainty. We present data obtained from 64 independent polymer electrolytes comprising poly(ethylene oxide) (PEO) and lithium bis(trifluoromethanesulfonyl)imide (LiTFSI) salt. The molecular weights of PEO ranged from 5 to 275 kg mol -1 ; these samples are all above the entanglement threshold. We minimize the experimental uncertainty in transport and thermodynamic measurements by exploiting the fact that ion transport in entangled polymer electrolytes should be independent of molecular weight. The dependence of $κ, D, t_+^0$, and $T_f$ as a function of salt concentration in the range 0.035 ≤ r ≤ 0.30 are presented with a 95% confidence interval, where r is the molar ratio of lithium ions to ethylene oxide monomer units. While κ, D, and $T_f$ are all positive as required by thermodynamic constraints, there is no constraint on the sign of $t_+^0$. We find that $t_+^0$ is negative in the salt concentration range of 0.093 ≤ r ≤ 0.189.

25 ENERGY STORAGE↗

Initial Mobility Analysis for ORNL VA-EDH Synthetic Populations

Travel burdens are a major barrier to healthcare access among US Veteran patient populations, particularly those residing in rural areas. Spatial accessibility to points of care for US Veteran populations is commonly assessed in two ways. The first approach uses open data from the US Census to represent collective travel burdens, for example the distance between population-weighted census tract centroids and VHA points of care. The second approach uses restricted-access VHA patient data to measure travel costs (e.g., distance, time) for accessing points of care with respect to geolocated patient addresses and real or approximated transportation networks. While the advantage of the open data approach lies in its reproducibility, it has notable limitations in its tendency to infer individual travel behavior from aggregate population characteristics, a problem known as ecological fallacy. Conversely, while the patient data approach is able to account for individual travel behavior, its ability to account for localized access disparities (e.g., a neighborhood with exceptionally high transportation costs) and patient demographics is limited as protecting individual patient data requires their storage in closed systems with limited capacity for adequately modeling real-world travel patterns or for supplementing patient attributes. Additionally, the patient data approach cannot account for veterans who are not enrolled in the VHA system but who may be eligible for care. These challenges limit the ability to perform “what if” analyses on the effects of place-specific interventions on veteran populations with high access barriers to healthcare. To address these challenges, we explore the application of realistic synthetic populations to examine travel burdens and spatial accessibility issues among veteran patient populations. Synthetic populations provide a virtual, individually-resolved and cross-sectional representation of the veteran patient population that enables investigation of spatial access to points of care in ways in which aggregate data and patient data do not. First, synthetic populations allow one to directly assess how individuals access points of care, from synthesized residential locations to outpatient facilities on real-world transportation networks. Modeling access to points of care at the individual scale addresses the ecological fallacy problem associated with using aggregated census data to represent veteran populations and patterns of movement. Second, synthetic populations provide a means of completely representing an area’s veteran population using only publicly available, anonymized census microdata from the American Community Survey (ACS) to ensure the privacy of real-world individuals. Generating synthetic populations from the ACS also expands descriptive characteristics beyond what patient data typically offers to include socio-demographic, economic, housing, and mobility attributes. More detailed profiles of both VHA patient populations and veterans not enrolled in the VA system will provide a comprehensive picture of groups that may benefit from interventions or outreach. As an initial exercise for using synthetic populations to measure veteran travel burdens to VA care, we apply Oak Ridge National Laboratory’s (ORNL) UrbanPop capability to generate a series of synthetic VHA patient populations for 9 Veterans Integrated Services Networks (VISN) market areas in 9 Census Divisions across the continental United States, which are listed in Table 1. We use UrbanPop to produce synthetic populations for the VISN markets selected for each US Census Division, then assign VA outpatient clinic destinations to synthetic VHA patients based on travel about each VISN market’s road network. To demonstrate using the synthetic populations to evaluate healthcare travel burdens, we compare the time-based impedance between simulated home locations and VA outpatient clinics in each VISN market. We then perform validation exercises on the synthetic populations with respect to neighborhood (block group) demographic composition as well as patient mobility, comparing aggregate origin-destination statistics for the synthetic population to outpatient visits available in restricted patient data from the VA’s Corporate Data Warehouse (CDW) database.

97 MATHEMATICS AND COMPUTING↗