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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 37 records · Page 2
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on NbP2Se2Cl5 by Materials Project

NbCl5(PSe)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight niobium(v) chloride molecules and four PSe clusters. In each PSe cluster, there are four inequivalent P2+ sites. In the first P2+ site, P2+ is bonded in a water-like geometry to two Se2- atoms. There are one shorter (2.27 Å) and one longer (2.29 Å) P–Se bond lengths. In the second P2+ site, P2+ is bonded in a water-like geometry to two Se2- atoms. There are one shorter (2.27 Å) and one longer (2.29 Å) P–Se bond lengths. In the third P2+ site, P2+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are two shorter (2.29 Å) and one longer (2.31 Å) P–Se bond lengths. In the fourth P2+ site, P2+ is bonded in a single-bond geometry to one Se2- atom. The P–Se bond length is 2.22 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted water-like geometry to two P2+ atoms. In the second Se2- site, Se2- is bonded in a water-like geometry to two P2+ atoms. In the third Se2- site, Se2- is bonded in a distorted water-like geometry to two P2+ atoms. In the fourth Se2- site, Se2- is bonded in a distorted L-shaped geometry to two P2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuP4Se4I by Materials Project

CuI(PSe)4 crystallizes in the orthorhombic Cmce space group. The structure is one-dimensional and consists of four iodocopper molecules and four PSe ribbons oriented in the (0, 1, 0) direction. In each PSe ribbon, there are two inequivalent P2+ sites. In the first P2+ site, P2+ is bonded in a water-like geometry to two Se2- atoms. There are one shorter (2.28 Å) and one longer (2.29 Å) P–Se bond lengths. In the second P2+ site, P2+ is bonded in a water-like geometry to two Se2- atoms. There are one shorter (2.30 Å) and one longer (2.31 Å) P–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in an L-shaped geometry to two equivalent P2+ atoms. In the second Se2- site, Se2- is bonded in an L-shaped geometry to two equivalent P2+ atoms. In the third Se2- site, Se2- is bonded in a water-like geometry to two P2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaP2Se2Cl5 by Materials Project

TaCl5(PSe)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight tantalum chloride (tacl5) molecules and four PSe clusters. In each PSe cluster, there are four inequivalent P2+ sites. In the first P2+ site, P2+ is bonded in a water-like geometry to two Se2- atoms. There are one shorter (2.27 Å) and one longer (2.29 Å) P–Se bond lengths. In the second P2+ site, P2+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are two shorter (2.29 Å) and one longer (2.31 Å) P–Se bond lengths. In the third P2+ site, P2+ is bonded in a water-like geometry to two Se2- atoms. There are one shorter (2.27 Å) and one longer (2.29 Å) P–Se bond lengths. In the fourth P2+ site, P2+ is bonded in a single-bond geometry to one Se2- atom. The P–Se bond length is 2.22 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted water-like geometry to two P2+ atoms. In the second Se2- site, Se2- is bonded in a water-like geometry to two P2+ atoms. In the third Se2- site, Se2- is bonded in a distorted L-shaped geometry to two P2+ atoms. In the fourth Se2- site, Se2- is bonded in a distorted water-like geometry to two P2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2025

An Interfacial Engineering Approach toward Operation of a Porous Solid Electrolyte CO 2 Electrolyzer

Waste CO 2 can be repurposed as a carbon feedstock for synthesizing valuable chemicals via CO 2 electrolysis. Porous solid electrolyte (PSE) CO 2 electrolysis has been demonstrated as an economically viable method to produce high purity products. This work applies an interfacial engineering approach to determine key factors to improve performance in PSE CO 2 electrolyzers. We standardize the assembly by binding the ionic resin into an ionomer wafer and utilize Computational Fluid Dynamics (CFD) to design gaskets for uniform fluid flow. Here, we employ the distribution of relaxation times (DRT) method to determine that anionic-conducting interfaces are the primary contributor to energy losses. To address this, we demonstrate that enhancing the contact between the cathode and the anion exchange membrane (AEM) and the AEM-ionic resin interface allows for low overpotential in deionized water operation.

09 BIOMASS FUELS↗
DOE OSTI2022

Performance Evaluation of an Advanced Distributed Energy Resource Management Algorithm

This paper presents performance evaluation of a new distributed energy resource management system (DERMS) algorithm via an advanced hardware-in-the-loop (HIL) platform. The HIL platform provides realistic testing in a laboratory environment, including the accurate modeling of sub-transmission and distribution networks, the DERMS software controller, and 84 power hardware solar photovoltaic (PV) inverters, standard communication protocols, and a capacitor bank controller. The DERMS algorithm is also called, Grid-Optimization of Solar (GO-Solar) platform which includes predictive state estimation (PSE) and online multiple objective optimization (OMOO) to dispatch the legacy devices and distributed energy resources (e.g., PV). The voltage regulation performance is evaluated under three scenarios, volt-var smart inverter (baseline), and DERMS control for 100% and 30% of PV. The results show that controlling 30% of PV systems with the GO-Solar platform may provide the best balance of control performance and implementation cost.

distributed energy resource management system (DER↗
DOE OSTI2025

Synthesis of inter‐lanthanide sesquioxides LnLn'O 3 by polymeric steric entrapment

Lanthanide oxides are well known in the fields of optical, electronic, and magnetic materials. Even so, there are many application spaces yet to be explored. Previous modeling of inter-lanthanide sesquioxides, in which the compound contains two lanthanide cations, predicts the lowest level energy structure as a function of chemistry, which this work seeks to verify. Three materials of interest, ErLuO 3 , LaLuO 3 , and SmLuO 3 , were synthesized for the first time by the polymeric steric entrapment (PSE) method. X-ray diffraction confirms the stable state predictions of ErLuO 3 and SmLuO 3 forming a bixbyite type structure and LaLuO 3 forming a perovskite type structure. This work demonstrates PSE as a viable and reliable route toward the synthesis of these unique materials.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Cobalt‐Doped Bismuth Nanosheet Catalyst for Enhanced Electrochemical CO 2 Reduction to Electrolyte‐Free Formic Acid

Electrochemical carbon dioxide (CO 2 ) reduction reaction (CO 2 RR) to valuable liquid fuels, such as formic acid/formate (HCOOH/HCOO − ) is a promising strategy for carbon neutrality. Enhancing CO 2 RR activity while retaining high selectivity is critical for commercialization. To address this, we developed metal-doped bismuth (Bi) nanosheets via a facile hydrolysis method. These doped nanosheets efficiently generated high-purity HCOOH using a porous solid electrolyte (PSE) layer. Among the evaluated metal-doped Bi catalysts, Co-doped Bi demonstrated improved CO 2 RR performance compared to pristine Bi, achieving ~90 % HCOO − selectivity and boosted activity with a low overpotential of ~1.0 V at a current density of 200 mA cm −2 . In a solid electrolyte reactor, Co-doped Bi maintained HCOOH Faradaic efficiency of ~72 % after a 100-hour operation under a current density of 100 mA cm −2 , generating 0.1 M HCOOH at 3.2 V. Density functional theory (DFT) results revealed that Co-doped Bi required a lower applied potential for HCOOH generation from CO 2 , due to stronger binding energy to the key intermediates OCHO* compared to pure Bi. In conclusion, this study shows that metal doping in Bi nanosheets modifies the chemical composition, element distribution, and morphology, improving CO 2 RR catalytic activity performance by tuning surface adsorption affinity and reactivity.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Model-based economic analysis under uncertainty for PFAS treatment by granular activated carbon and ion exchange technologies

Recent drinking water regulations have imposed the need for per- and polyfluoroalkyl substances (PFAS) remediation. In response, treatment facilities may be required to retrofit existing treatment schemes to treat PFAS below maximum contaminant levels (MCLs). Adsorption technologies such as granular activated carbon (GAC) and ion exchange (IX) have been demonstrated to be effective; however, there are limited techno-economic metrics available which provide guidance on technology selection and design for diverse PFAS-containing source water conditions. Process systems engineering (PSE) tools which can traditionally perform these analyses are hindered by the data availability, model validity, and understanding of treatment phenomena for emerging contaminants. This work employs published data regressions, statistical models, process models, techno-economic analyses, and other process systems tools in a model-based uncertainty framework to consider the limitations of emerging contaminant research. Through this analysis framework, economic results are provided as probabilistic distributions based on the uncertainty of the models and diverse conditions that treatment facilities experience.

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

In-situ investigation of strengthening and strain hardening mechanisms of Cu-added medium-Mn steels by synchrotron-based high-energy X-ray diffraction

A novel Cu-added medium-Mn steel with a chemical composition of Fe–0.27C–9.1Mn–1.86Al–3.3Cu (wt.%) was designed and subjected to intercritical annealing (IA) temperature range from 620 °C to 680 °C for 1 h. The ultimate tensile strength (UTS) increases and the yielding strength (YS) decreases with the IA temperature increasing. The YS of 824 MPa, UTS of 1222 MPa, total elongation (TE) of 55%, and product of strength and elongation (PSE) of 67.2 GPa·% are achieved after IA at 660 °C. Transmission electron microscopy confirmed that Cu-rich nanoparticles precipitate in the ferrite. The in-situ high-energy X-ray diffraction (HE-XRD) experiments show that at the beginning of plastic deformation, both austenite and ferrite bear the applied load. The load is mainly undertaken by martensite with effective transformation-induced plasticity (TRIP) effect triggered. The YS of ferrite is significantly higher than that of austenite. The individual contribution of solid solution strengthening, grain refinement strengthening, dislocation strengthening, and precipitation strengthening in ferrite and austenite is analyzed. The discrepancy between the YS of ferrite and austenite is mainly attributed to the precipitation strengthening due to the Cu-rich nanoparticles precipitation. The moderate mechanical stability and the collaboration of TRIP and twinning-induced plasticity (TWIP) effects of austenite contributed to the enhanced strain hardening capability and resulted in large ductility.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Selective and Stable Ethanol Synthesis via Electrochemical CO 2 Reduction in a Solid Electrolyte Reactor

Electrochemical CO 2 reduction to ethanol faces challenges such as low selectivity, a product mixture with liquid electrolyte, and poor catalyst/reactor stability. Here, we developed a grain-rich zinc-doped Cu 2 O precatalyst that presented a high ethanol Faradaic efficiency of over 40% under a current density of 350 mA·cm –2 . Our density functional theory (DFT) simulation suggested that Zn atoms inside the structure have a greater carbophilicity than the Cu atoms to help facilitate *CHCHO formation, a key reaction intermediate toward ethanol instead of other C 2 products. Here, a high Faradaic efficiency ratio between ethanol and ethylene (FE EtOH /FE C2H4 ) reached 2.34 in the zinc-doped Cu 2 O precatalyst, representing an over 4-fold improvement compared to bare Cu 2 O precatalyst. By integrating this Cu-based catalyst into a porous solid electrolyte (PSE) reactor with a salt-managing design, we achieved stable ethanol production for over 180 h under a current density of 250 mA·cm –2 while maintaining ethanol selectivity at ~30%.

09 BIOMASS FUELS↗
DOE OSTI2026

Optimization of Desalination Systems with Detailed Water Chemistry through Integration of Reaktoro in WaterTAP

Chemistry predictions are critical for an accurate estimation of performance and costs in desalination process models, which allows for the estimation of the value of new technologies and the viability of treating new water sources. Herein, we present how an implicit function formulation can be used to integrate the chemical modeling package, Reaktoro, into the techno-economic assessment and modeling platform, WaterTAP. This approach resolves the critical issues of integrating large-scale thermodynamic models and databases into equation-oriented process models while allowing more flexibility relative to previously presented surrogate-based methods. We describe how this integration into Pyomo and WaterTAP models is implemented and used through the open-source package Reaktoro-PSE . We first validate this integration approach by performing optimization on a previously presented desalination treatment train with softening and acid addition as the pretreatment steps. Then, to demonstrate the value of this approach, we extend the cost-optimization problem to include the simultaneous addition of lime and soda ash for softening, and HCl and H 2 SO 4 in the acidification steps. Finally, we were able to confirm the previously established results that were obtained by using surrogate models and demonstrate that the implicit function approach enables exploration of different feedwater compositions and a larger number of chemicals and their combinations.

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

Metal-hydrogen-pi-bonded organic frameworks

We report the synthesis and characterization of a new series of permanently porous, three-dimensional metal–organic frameworks (MOFs), M-HAF-2 (M = Fe, Ga, or In), constructed from tetratopic, hydroxamate-based, chelating linkers. Here, the structure of M-HAF-2 was determined by three-dimensional electron diffraction (3D ED), revealing a unique interpenetrated hcb-a net topology. This unusual topology is enabled by the presence of free hydroxamic acid groups, which lead to the formation of a diverse network of cooperative interactions comprising metal–hydroxamate coordination interactions at single metal nodes, staggered π–π interactions between linkers, and H-bonding interactions between metal-coordinated and free hydroxamate groups. Such extensive, multimodal interconnectivity is reminiscent of the complex, noncovalent interaction networks of proteins and endows M-HAF-2 frameworks with high thermal and chemical stability and allows them to readily undergo postsynthetic metal ion exchange (PSE) between trivalent metal ions. We demonstrate that M-HAF-2 can serve as versatile porous materials for ionic separations, aided by one-dimensional channels lined by continuously π-stacked aromatic groups and H-bonding hydroxamate functionalities. As an addition to the small group of hydroxamic acid-based MOFs, M-HAF-2 represents a structural merger between MOFs and hydrogen-bonded organic frameworks (HOFs) and illustrates the utility of non-canonical metal-coordinating functionalities in the discovery of new bonding and topological patterns in reticular materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Optimal experimental design using eigenvalue-based criteria with Pyomo.DoE

New developments in automated optimal experimental design within the PSE+ software ecosystem. Advancements in user experience (to reduce the time taken to perform optimal experiment design) and computational capabilities (allowing more diverse experimental design) are shown with an example relevant to critical minerals and materials. Also, a small tutorial on science-based optimal experimental design and novel contributions therein are presented.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Washington Clean Energy Fund: Energy Storage System Consolidated Performance Test Results

This report provides an overview of test results for four energy storage systems funded under the Washington Clean Energy Fund deployed at three utilities in Washington State. Integration of energy storage into the U.S. grid has been gathering momentum across the industry, especially as penetration of power generated by renewable resources increases. Several states have storage procurement targets to deal with a variety of issues, such as afternoon total system load ramping requirements, frequency regulation/control, and integration power generated from by renewable resources. This report presents the performance test results for battery energy storage systems (BESS) funded by the Washington Clean Energy Fund (CEF) 1 Program ($\$$14.3 million in state funding supporting a total investment of $\$$43 million). For each project, the technical attributes of the BESS were tested, defined, and evaluated in detail. These projects were funded jointly by Avista, the Snohomish Public Utility District (SnoPUD), Puget Sound Energy (PSE), the Washington CEF, and the U.S. Department of Energy Office of Electricity Delivery and Energy Reliability (DOE-OE).

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2020

Washington Clean Energy Fund Grid Modernization Projects: Economic Analysis (Final Report)

As part of CEF Round 1 funding, Pacific Northwest National Laboratory (PNNL) was engaged by the U.S. Department of Energy (DOE) and the Washington Department of Commerce to work with Puget Sound Energy (PSE), Avista, and Snohomish Public Utility District (SnoPUD) in evaluating the economic and technical performance of each of their battery energy storage systems (BESSs). This report presents the final results of the economic assessment.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2024

Energy Transitions Initiative Partnership Project: Bainbridge Island, Washington: Cohort 2 Technical Assistance: Improving Resilience

The City of Bainbridge Island (COBI) applied for and received technical assistance from the Energy Transitions Initiative Partnership Program (ETIPP) in part to achieve their goal of 100% renewable electricity generation by 2040, five years ahead of the Washington State goal. Their second goal of increasing energy resilience is discussed in this report. Pacific Northwest National Laboratory (PNNL) completed the technical analysis aspects of the project, supported by the community partner Spark Northwest and the program administrator, the National Renewable Energy Laboratory (NREL). PNNL worked with the Community Lead and stakeholders to ensure selection of hazards and energy infrastructure of highest priority and integration of existing expertise into the analysis. We have also worked to align analysis with current activities conducted by Puget Sound Energy (PSE), and other efforts within the Bainbridge Island community around resilience. This report, conducted under the ETIPP project in partnership with COBI, aims to build on this existing knowledge base with a specific energy focus, to identify hazards and threats to critical energy infrastructure, summarize the risk, and identify and analyze remaining resilience gaps.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2024

Process systems engineering enables efficient and sustainable membrane-based critical material separations

This presentation summarizes work completed over the past year for PrOMMiS Task 2.1. The first half of the preseation motivates the need to develop sustainable critical mineral separation technology, and how PSE is particularly well-suited to tackle this problem. The second half of the presentation presents preliminary results for the custom cost model for diafiltration (2.1) using the superstructure flowsheet developed by Carnegie Mellon University. The presentation serves to emphasize the multi-disciplinary and collaborate nature of developing a circular economy of critical minerals and materials.

Dougher, Molly↗