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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Role of Fluorine in Chemomechanics of Cation-Disordered Rocksalt Cathodes

The role of nanoscale chemomechanical behavior in the macroscopic performance of functional materials is well recognized. For lithium-ion battery cathodes, tremendous effort has been devoted to the development of new chemistry and structure, yet fundamental understanding of the correlation between redox processes and mechanical properties of the novel materials lags behind. In the present study, we prepare large discrete single grains of Li-excess cation-disordered rocksalts (DRX) and investigate their chemomechanical behavior at the particle level, using nanoresolution X-ray and electron-based spectro-imaging and chemical mapping techniques. While irregular cracking upon lithium extraction leads to the eventual breakdown of the baseline DRX oxide (Li 1.2 Ti 0.4 Mn 0.4 O 2 ) particles at a high delithiation state, the fluorinated-DRX (Li 1.3 Ti 0.3 Mn 0.4 O 1.7 F 0.3 ) clearly displays aligned cracking along the <001> direction. The resulting periodicity in the cracking pattern enables the particles to retain their integrity and, consequently, improved electrochemical stability. Density functional theory (DFT) calculations showed that fluorination leads to increased concentration of Li+ on the (001) planes and preferential Li movements along the <001>-family directions, revealing the underlying mechanism for directional cracking. Overall, our study demonstrates the unique role of fluorine in modulating nanoscale chemomechanics, which in turn influences the evolution of charge and strain heterogeneity at the particle level. These insights provide important design guidelines in further improving DRX cathode materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Demonstration of μCHP in Light Commercial Hot Water Applications

Internal combustion engine driven combined heat and power (CHP) systems produce power while the waste heat is recovered and used for another purpose. For µCHP systems (less than 50kWe output) overall efficiencies can reach over 90% for products currently on the market throughout the world. On a fuel basis this offers an advantage over using grid-based power and another fuel for heat. Additionally, the cost of natural gas on an energy unit basis is significantly less expensive than electric power. This difference can lead to substantial savings for the end user of a CHP system. In some parts of the world, particularly Germany and Japan, µCHP has become a common part of the heat and distributed generation equipment mix. Market analysis conducted in 2012 showed that in North America there is potential of a 5,300 units per year market for µCHP, resulting in an annual energy savings of approximately 13.5 TBtu and more than $84 million in annual customer savings. However, µCHP still has not seen much market penetration in North America. This study helps to identify some of the reasons why, address roadblocks that still need to be overcome and provide experience to established best practices. Nine commercial sites were initially identified (fitness club, surgical center, senior community, resort and spa, commercial laundry, two multi-family housing, restaurant and manufacturing facility). Systems from two different manufacturers were installed at five sites total, but due to unforeseen circumstances, only three of those sites were finally commissioned: test data were collected by Oak Ridge National Laboratory. While not all systems were installed as intended, the project resulted in the following key findings: Micro combined heat and power is an unfamiliar technology for building owners and plumbing and electrical contractors that serve the buildings most suited for µCHP. Manufacturers will need to be aggressive in providing training and providing broad support to successfully bring the technology to market.; The proper integration of µCHP into other building systems is the most critical part of a successful installation. Manufacturers will need to be able to provide the expertise to train, advise and support the mechanical contractors during the design and installation of the heat integration system.; Regulations governing µCHP varies across the country. There are a few UL standards (UL 2200 and UL 1741) that apply nationally. Emissions are governed by EPA except in California where the California Air Resources Board (CARB) has established their own standard. Requirements that dictate installation and interconnection are dependent on local building codes and local utility processes and requirements. Some out of date building codes do not offer clear guidance for these requirements, leading to confusion. This makes developing training and determining broadly applicable best practices difficult.; Installation costs of µCHP are a key factor in making an installation successful. It is critical that these costs and all national, state and local regulations be understood and accounted for by all parties involved in the installation before a project is undertaken.; A robust customer service organization is important to meet the needs of the customers. These systems require annual maintenance and service and local capability is needed to keep costs inline.

03 NATURAL GAS↗
DOE OSTI2025

Establishing defect-property relationships for 2D-nanomaterials (Final technical report)

Studies of new families of two-dimensional nanomaterials (2DNMs) have established that they possess unique properties that diverge from those of their bulk counterparts. This project aimed to determine how tolerant 2DNMs are to extreme photon and particle fluxes and to identify the mechanisms governing their radiation response. Early work indicated that graphene is not as representative of other 2DNMs as previously assumed; however, the origin of this difference remained unclear. To address these knowledge gaps, this project investigated the physical processes occurring at multiple length scales in transition metal dichalcogenides (TMDs) and quantified their structural stability and property evolution under far-from-equilibrium conditions. In-situ and ex-situ ion and electron irradiations were performed to directly control and monitor defect formation in TMDs. Complementary density functional theory (DFT) and molecular dynamics (MD) simulations were employed to elucidate the mechanisms of defect generation and evolution. The outcomes of this work established mechanistic understanding of irradiation-induced defect formation in 2DNMs, quantified the radiation tolerance of TMDs, and built a fundamental knowledge base for correlating defect structures with material properties. Collectively, these results provide new insights into the stability of low-dimensional materials in extreme environments and enable the predictive design of radiation-tolerant 2DNMs.

2D materials↗
DOE OSTI2025

Novel Superionic Na Conductors for Solid‐State Na batteries: Materials and Interface

This project aims to advance the fundamental understanding on how the cation or anion doping influence on the crystal structure, phase stability and ion transport of novel Na superionic conductors. Specifically, we focus on the Na 3-x A x SbS 4-y X y family solid electrolytes (A: cation dopant, X: anion dopant), a class of promising materials for all-solid-state sodium batteries owing to their high ionic conductivity and compositional tunability. By integrating materials synthesis, neutron scattering, and electrochemical characterization and theoretical simulations, this project sees to elucidate 1) how does the synthesis approaches (solid-state reaction, low-temperature reaction) on the phase purity and doping process; 2) how chemical doping (A: cation dopants such as Sn; X: anion dopants such as Se, F) modulate lattice dynamics and Na+ migration as well as interface stability toward Na metal. Specifically, this project’s proposed technology involves three objectives: (1) synthesize novel Na-ion conductors (anion or cation doped Na 3 SbS 4 ) with high phase purity and examine their structural features (e.g., phase stability); (2) understand Na-ion conductive properties of new Na-ion conductors through a combination of experimental characterizations and theoretical simulations; (3) investigate the interface stability of novel Na superionic conductors with electrode materials in solid-state Na batteries. These objectives will be achieved through combined experimental synthesis/characterizations and computational approaches. The obtained knowledge will provide a comprehensive synthesis-structure-property correlation, enabling the rational design of novel solid-state conductors with excellent conductivity and stability.

25 ENERGY STORAGE↗
DOE OSTI2026

Tuning the Solvation and Solubility Properties of Molecularly Heterogeneous Nonionic Deep Eutectic Solvents via Interface Organization

Common separation techniques, such as liquid− liquid extraction, are usually used for extractions and purifications due to their industrial scalability and affordability. However, these well-established practices are hindered by low selectivity and challenges in recovering solutes and solvents. Deep eutectic solvents (DES), a fairly new type of solvent, have the potential to overcome these issues. DESs are binary mixtures whose physical properties can be tuned by selecting the appropriate precursors to facilitate and/or enhance processes such as extraction. A promising DES for selective separations is formed when lauric acid (LA) is mixed with N-methylacetamide (NMA). This LA-NMA DES has a heterogeneous microscopic structure that can solvate compounds with completely different polarities. This study explores how forming an organized structure on the mesoscale affects the solubility of nonpolar solutes in nonionic DESs. To this end, the molecular and mesoscale structures and their effect on the solubility and solvation properties are evaluated for the LA-NMA DES and two new DESs with slight chemical variations in their precursors. It is observed that the organization of the nonpolar DES domains and, consequently, of their interfaces directly relates to the solubility of nonpolar compounds. Specifically, correctly selecting the DES precursors that form organized nonpolar domains leads to an organized interface in which the nonpolar solutes are solvated, thereby increasing the solubility. Additionally, enhanced dissolution power was observed in a completely different DES with mesoscale order in its molecular structure and composed of menthol and lauric acid. The latter result further validates the proposed tunability of the DES dissolution power through organized interfaces, extending it beyond a specific DES family and opening the possibility of new extraction-tailored designer solvents.

Extraction↗
DOE OSTI2025

EMSL Community Science Campaign Meeting: Critical Minerals and Materials - Rhizo Critical Campaign Breakout Session Report Summary

The “Critical Minerals Biogeochemistry in the Rhizosphere – Ultramafic Soils (Rhizo Critical)” campaign breakout (BO) session was organized to identify major knowledge gaps and fundamental research needs in rhizosphere microbiology and geochemistry that, if addressed, could transform our ability to recover critical minerals from ultramafic soil systems. We sought to identify significant challenges that must be surmounted in the pursuit of deeper science knowledge. Our ultimate goal is to understand this landscape well enough to identify and prioritize opportunities for EMSL to make the greatest impact with Environmental Transformations and Interactions (ETI) science area research campaigns focused on the biogeochemical processes controlling the behavior of critical minerals and materials in the rhizosphere. The increasing demand for critical materials and minerals (CMM) in the U.S. has heightened interest in low-grade ores with much attention on ultramafic soils, which contain valuable metals such as nickel (Ni), chromium (Cr), manganese, cobalt (Co), and copper (Lee et al., 2025; DOE CMM Report, 2023) used in advanced battery, magnet, wiring and wind turbines, and stainless steel technologies. Metal hyperaccumulating plants grown in ultramafic soils can extract economically valuable concentrations of CMMs through the process of phytomining. This technology has evolved from phytoremediation, which involves using plants to cleanse contaminated environments by removing, detoxifying, or stabilizing pollutants like metals and organic compounds. Hyperaccumulator plants are capable of storing metals in their living tissues at concentrations hundreds to thousands of times higher than those found in 'normal' plants. For instance, while the average concentration of Ni in the dry matter of plants growing in typical soils is usually less than 5 µg g?¹, Ni hyperaccumulation is defined by concentrations exceeding 1,000 µg g?¹ (Corzo Remigio et al., 2020; Reeves et al., 2018). Phytomining research has primarily focused on Ni (Rylott and van der Ent, 2025), for which the U.S. has very limited conventional mines in operation. Most soils typically contain Ni concentrations ranging from 7 to 50 mg kg-1, whereas serpentine soils exhibit significantly higher levels, with Ni content often ranging between 700 and 8,000 mg kg-1 (Sobczyk et al., 2017). While more than 500 plant species in over 50 different families have been identified as Ni hyperaccumulators (Kidd et al., 2018), Ni phytomining (and phytominng in general) remains largely untested because most studies are short-term, small-scale, and conducted under simplified or artificially enriched conditions, so they fail to capture the low metal concentrations, environmental variability, and management constraints that would be needed for a field-scale demonstration. Few hyperaccumulator species have been validated as true “metal crops,” and their biomass production, stress tolerance, and rooting characteristics are usually too poor to yield economically meaningful metal outputs. Critically, the basic mechanisms of metal uptake, transport, and sequestration, especially as shaped by belowground processes such as root exudation, rhizosphere chemistry, and root–microbe interactions that control metal mobility and bioavailability (Montreemuk et al., 2023; Kidd et al., 2018; Durand et al., 2023; Alford et al., 2010), are still only partially understood, and downstream metal recovery from biomass is rarely optimized. Because these limitations stem from gaps in fundamental knowledge rather than from a failure of the concept itself (Rylott and van der Ent, 2025; van der Ent et al., 2015), there is a strong need for basic science that dissects plant metal homeostasis, rhizosphere and microbial processes, and their integration with soil chemistry and process engineering to design more robust, scalable phytomining systems.

Ahkami, Amirhossein↗
DOE OSTI2022

Targeted masking enables stable cycling of LiNi 0.6 Co 0.2 Mn 0.2 O 2 at 4.6V

Layered LiNi x Co y Mn 1–x-y O 2 (NCM, or NCMxy(1-x-y)) is a dominant family of cathode materials for lithium-ion batteries (LIBs) due to its high energy density. Among all NCM cathode materials, NCM622 possess the optimal energy density at high potential (≥ 4.6 V vs. Li/Li + ). However, the practical application of NCM622 at high voltage (≥ 4.6 V) is limited by its parasitic reactions and associated safety concerns. Completely physical isolation has been considered as the main approach to mitigate the parasitic reaction. It has also been previously demonstrated that the interface reaction has active site selectivity, and that the reactivity of the active sites can effectively suppressed by blocking the chemically active sites. Herein, a targeted masking by LiFePO 4 @C nanoplates is reported to unlock the stable performance of NCM622 up to 4.6 V vs. Li/Li + . The (targeted masked-NCM622)|graphite pouch cell shows 86.5% capacity retention after 1000 cycles and its maximum temperature during thermal runaway is dramatically reduced from 570 °C to 415 °C. Systematic in/ex situ characterizations, first-principles calculations and half/pouch targeted LiFePO 4 @C covers the surface of NCM partcell evaluation prove that PO 4 3- is preferentially adsorbed on transition metal sites, stabilizing both the transition metal ions and oxygen ions on the surface against the ethylene carbonate-containing traditional electrolyte even under high voltage (≥ 4.6 V vs. Li/Li + ). Furthermore, this work opens up new venue for rational design of high-performance cathode materials through a low-cost and scalable decoration process, and reveal a new understanding of interfacial activity of materials.

25 ENERGY STORAGE↗
DOE OSTI2023

ET-AL: Entropy-targeted active learning for bias mitigation in materials data

Growing materials data and data-driven informatics drastically promote the discovery and design of materials. While there are significant advancements in data-driven models, the quality of data resources is less studied despite its huge impact on model performance. In this work, we focus on data bias arising from uneven coverage of materials families in existing knowledge. Observing different diversities among crystal systems in common materials databases, we propose an information entropy-based metric for measuring this bias. To mitigate the bias, we develop an entropy-targeted active learning (ET-AL) framework, which guides the acquisition of new data to improve the diversity of underrepresented crystal systems. We demonstrate the capability of ET-AL for bias mitigation and the resulting improvement in downstream machine learning models. This approach is broadly applicable to data-driven materials discovery, including autonomous data acquisition and dataset trimming to reduce bias, as well as data-driven informatics in other scientific domains.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Bacterial Resistance Toward Antimicrobial Ionic Liquids Mediated by Multidrug Efflux Pumps

The effective elimination of foodborne pathogens through cleaning and disinfection measures is of great importance to the food processing industry. As food producers rely heavily on disinfectants to control pathogenic bacteria in their facilities, the increasing spread of tolerant, often even multidrug resistant, strains is of particular concern. In addition to efforts to prevent or at least reduce development and spread of strains resistant to disinfectants and sanitizers, there is an urgent need for new and effective antimicrobials. One new class of promising antimicrobials is ionic liquids (ILs), which have been reported to be effective against resistant strains as they interact with bacterial cells in multiple ways, but investigations of their effectivity against MDR bacteria or specific defense mechanisms are still limited. This study investigates the role of multidrug efflux pumps of the Resistance Nodulation-Division family (RND) on the resistance of bacterial pathogens Escherichia coli and Salmonella enterica serovar Typhimurium toward 10 antimicrobial active ILs. Results reveal that, while known structure–activity relationships (SARs), such as the side-chain effect, were found for all strains, antimicrobial ILs with one elongated alkyl side chain were significantly affected by the RND efflux pump, highlighting the importance of efflux pumps for future IL toxicity studies. In case of antimicrobial ILs with multiple side chains and different cationic head groups, two ILs were identified that were highly active against all investigated strains with little to no effect of the efflux pump. The results obtained in this study for RND efflux pumps can serve as a starting point for identifying and designing antimicrobial ILs as effective biocides against MDR bacteria.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Dynamic Undervolting to Improve Energy Efficiency on Multicore X86 CPUs

Chip manufacturers introduce redundancy at various levels of CPU design to guarantee correct operation, even for worst-case combinations of non-idealities in process variation and system operating conditions. This redundancy is implemented partly in the form of voltage margins. However, for a wide range of real-world execution scenarios these margins are excessive and merely translate to increased power consumption, hindering the effort towards higher-energy efficiency in both HPC and general purpose computing. Our study on the x86-64 Haswell and Skylake multicore microarchitectures reveals-wide voltage margins, which vary across different microarchitectures, different chip parts of the same microarchitecture, and across different workloads. We find that it is necessary to quantify-voltage margins using multi-threaded and multi-instance workloads, as characterization with single-threaded and single-instance workloads that do not stress the CPU to its full capacity typically identifies overly optimistic margins that lead to errors when applied in realistic program execution scenarios. In addition, we introduce, deploy and evaluate a run-time governor that dynamically reduces the supply voltage of modern multicore x86-64 CPUs. Our governor employs a model that takes as input a set of performance metrics which are directly measurable via performance monitoring counters and have high predictive value for the minimum tolerable supply voltage (V min ), to predict and apply the appropriate reduction for the workload at hand. Compared with the conventional DVFS governor, our approach in this study achieves up to 42 percent energy savings for the Skylake family and 34 percent for the Haswell family for complex, real-world applications.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Methane Partial Oxidation over Multifunctional 2-D Materials

The objective of this research is to design, synthesize, and evaluate highly selective, active, and stable multifunctional catalysts for the low temperature (< 500 Kelvin (K)) partial oxidation of methane to methanol (MTM) with molecular oxygen: CH 4 (g) + $\frac{1}{2}$O 2 (g) → CH 3 OH(g). Methane, the primary component of natural gas, is a source of energy and economic growth as well as an environmental concern. Recent developments in horizontal drilling and enhanced extraction methods have resulted in production of an estimated 62.4 trillion m 3 of ‘stranded’, or uneconomic, natural gas. Uneconomical natural gas is often flared or vented at remote oil production sites. Leaked, flared, and/or vented gas represents a "lost opportunity”, and this research project aims to maximize the value of the resource. Conventional catalysts for MTM suffer from low methanol selectivity since they exhibit ~0.55 eV higher barrier for C-H bond activation of methane compared to methanol. Without breaking these scaling relations, methanol oxidation is orders of magnitude faster than methane oxidation and it is very challenging to envision a process with economically viable single-pass yield. Here, we chose to investigate single-atom catalysts embedded and stabilized in two-dimensional materials such as graphene (GR) and "supported" on Group VIII and IB transition metals such as nickel. The electronic atomic monolayer-metal support interaction (EAMSI) present in these systems could promote methanol selectivity by breaking the scaling relations of the C-H bond activation of methane and methanol. A density functional theory (DFT) based computational study focused on predicting families of GR-based catalysts that could be active and selective for MTM. The catalyst systems predicted by the computational study were synthesized and evaluated for the gas phase MTM under relevant conditions. Unfortunately, the experimental activity and selectivity was lower than computationally predicted. The origin for the discrepancy is likely related to difficulties in synthesizing single atom catalysts in a threecomponent catalyst system at high density and with high selectivity. Future work in our groups is thus focused on reducing the system complexity to a two-component catalyst system. Finally, a techno-economic analysis (TEA) was also conducted to identify critical bottlenecks that inhibit future commercialization.

03 NATURAL GAS↗
DOE OSTI2020

A Novel Magnetic Material by Design: Observation of Yb 3+ with Spin-1/2 in Yb x Pt 5 P

The localized f-electrons enrich the magnetic properties in rare-earth-based intermetallics. Among those, compounds with heavier 4d and 5d transition metals are even more fascinating because anomalous electronic properties may be induced by the hybridization of 4f and itinerant conduction electrons primarily from the d orbitals. Here, we describe the observation of trivalent Yb 3+ with S = 1/2 at low temperatures in Yb x Pt 5 P, the first of a new family of materials. Yb x Pt 5 P (0.23 ≤ x ≤ 0.96) phases were synthesized and structurally characterized. They exhibit a large homogeneity width with the Yb ratio exclusively occupying the 1a site in the anti-CeCoIn 5 structure. Moreover, a sudden resistivity drop could be found in Yb x Pt 5 P below ~0.6 K, which requires further investigation. First-principles electronic structure calculations substantiate the antiferromagnetic ground state and indicate that two-dimensional nesting around the Fermi level may give rise to exotic physical properties, such as superconductivity. Yb x Pt 5 P appears to be a unique case among materials.

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

Engineering A Low-Cost Kelp Aquaculture System for Community-Scale Seaweed Farming at Nearshore Exposed Sites via User-Focused Design Process

For over 50 years, government fishery agencies have recognized the need to transition excess fishing capacity in coastal waters to aquaculture. For the most part, investment strategies to move wild capture and harvest efforts into aquaculture have failed since the technology and capital expense for entry, such as large fish pens, was not conducive for acceptance. In contrast, low trophic level aquaculture of shellfish and seaweeds is suitable as an addition to the livelihoods of seasonal fishing communities and to those displaced by fishery closures, especially if vessels and gear can be designed around existing fishing infrastructures, thus allowing fishers to maintain engagement with their primary fishery, while augmenting income via aquaculture. In this study, an inexpensive, lightweight, and highly mobile gear for kelp seaweed farming was developed and tested over a 3-year period in southern Maine, USA. The system was different from existing kelp farming operations used in nearshore waters that use low-scope mooring lines, and heavy, deadweight anchors. Instead, a highly mobile, easy to deploy system using lightweight gear was designed for exposed conditions. The entire system fit into fish tote boxes and was loadable onto a standard pickup truck. The seaweed system had small but efficient horizontal drag embedment anchors connected to a chain catenary and pretensioned with simple subsurface flotation. The system was able to be deployed and removed in less than 4 h by a crew of three using a 10 m vessel and produced a harvest of 12.7 kg/m over an 8-month fall-winter growth period. The target group for this seaweed research and development effort were coastal fishing communities who move seasonally into non-fishing occupations in service industries, such as construction, retail, etc. An economic assessment suggests farmers would realize an 8% return on investment after3 years and $13.50/h greater income as compared to a non-farming off season job at minimum wage. This low-cost seaweed farming system for fall-winter operations fits well into a “livelihood” strategy for fishing families who must work multiple jobs in the offseason when their main fishery is unavailable.

St-Gelais, Adam T.↗
DOE OSTI2026

What Makes a Bifurcase? Insights from a NADH-Dependent Reduced Ferredoxin: NADP+ Oxidoreductase (Nfn) and Homologs

NADH-dependent ferredoxin:NADP+ oxidoreductases (Nfn) is an enzyme family that engage in flavin-based electron bifurcation (FBEB), a mode of energy conservation utilized by life. The protein comprises one large (NfnL) and one small (NfnS) subunits. Thermoanaerobacterium sacchaloryticum (Tsac) is an anaerobic thermophilic bacterium that - with known involvement of Tsac Nfn - can produce ethanol in high, commercially viable concentrations. We sought to investigate the activity and energetic landscape of Tsac Nfn to determine how the enzyme effectuates FBEB. Tsac NfnS, NfnL, and the partner ferredoxin (Tsac Fd) were recombinantly expressed, purified, and reconstituted with iron-sulfur cluster and FAD cofactors. Electron paramagnetic resonance (EPR) was utilized for all proteins. Spectroelectrochemistry was performed with NfnL. Square-wave voltammetry was conducted on NfnL and Fd. Spectrophotometric activity was assayed for NfnL with or without NfnS. Our group continues to investigate the Nfn from Pyrococcus furiosus (Pf Nfn). Unlike Pf NfnS, Tsac NfnS can be stably expressed, purified, and reconstituted in the absence of its partner NfnL, allowing for this subunit to be characterized separately. The energetic profile of FBEB in Tsac Nfn is overall similar to that of Pf NfnL, with some differences: (1) the proximal cluster is at a lower potential (-780 mV vs -711), (2) the bifurcating FAD is at a higher potential (-406 mV vs -436 mV), and (3) Tsac Fd has two [4Fe-4S] clusters at -550 and -410 mV, unlike Pf Fd with a single cluster at approximately 400 mV. Activity assays indicate that the two enzymes perform FBEB in a similar way. Our work continues to build upon the new field of FBEB by demonstrating that the energetic landscape between distantly related archael (Pf) and bacterial (Tsac Nfn) are largely similar. This equips us to understand design principles for FBEB, allowing us to modulate the process in vivo for specific metabolic outcomes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Packages of Distributed Energy Technologies Demonstrating Demand Flexibility at Community Scale

The combination of increased electric load growth across all sectors, deferred electrical infrastructure investment, and other factors resulting in variable electric power supply, has created technical challenges to maintaining a resilient and reliable grid. Many federal, regional, and local efforts are in play to modernize the electric grid, including advancing building technologies and distributed energy resources (DERs) that are utilizing smarter controls to become responsive to both occupant and grid needs. This report reviews ten pilot projects demonstrating how groups of buildings combined with behind-the-meter (BTM) DERs such as electric vehicle (EV) charging, battery storage, flexible HVAC and domestic hot water systems, and photovoltaic systems can reliably and cost effectively provide grid services. Each of the ten pilot projects aim to deliver both energy efficiency and demand flexibility (DF) while supporting load growth. The ten demonstration teams are piloting flexible DER packages across diverse communities of residential and commercial buildings to address a variety of regional grid needs. The outcomes of these pilot projects will be used to inform future scaling through utility program development. This paper characterizes the ten teams, showcasing the decision-making process used by each group to develop their packages (Section 2), the grid services they plan to deliver (Section 3), the types of DER packages selected for deployment within building sectors (Section 4) and trends between building sector, DER types, and grid services In order to achieve community scale benefits, the pilot projects must utilize aggregated control mechanisms for coordinating buildings and DERs together. Several types of coordinated control architectures have evolved amongst the teams, influenced by use type, existing market conditions, and integration type. Three coordinated controls architectures have been characterized, highlighting their use cases, benefits, challenges, and tradeoffs in their design. These insights can aid utilities, control vendors, and developers in scaling community-level energy systems (Paul, 2024). Ultimately, the technology packages selected by the ten teams will be coordinated to provide power system services, also known as grid services. Insights from these demonstrations will be useful for grid operators, regulators, aggregators and other stakeholders as they look to deploy demand flexible resources as grid services in the future. The grid services that each team is targeting for demonstration are described in Section 3 and Section 4. Methods for evaluating the grid services have been described in the paper Metrics for Evaluating Grid Service Provision from Communities of Grid-interactive and Efficient Buildings and other DER (MacDonald, 2023). To identify technology packages for demonstration, Section 2 shows that project teams used a range of analysis approaches, including building energy modeling, AMI data analysis, cost-benefit frameworks, and utility pilot data. Some teams emphasized technical modeling to quantify grid impacts and demand reduction potential, while others prioritized economic evaluations, stakeholder input, or exploratory pilots to inform deployment decisions. This diversity reflects the need to tailor selection methods to project goals, available data, and organizational context. Section 5 discusses trends between the DER technologies deployed and the grid service provisions from each team. Residential buildings (multifamily and single family) lean towards technologies that enhance energy efficiency (e.g. weatherization upgrades, smart thermostats) and onsite power generation integration (e.g. solar PV). Commercial building demonstrations prioritize technologies that ensure operational reliability (e.g. battery storage) and centralized energy management systems and optimization solutions. Teams that are deploying controllable storage-based technologies are more likely to provide grid services that require a near real-time response. Teams incorporating load shifting technologies like smart thermostats with HEMs are likely to include energy markets participation and customer bill management offerings. Campus demonstrations are adopting diverse sets of DERs to emphasize renewable generation, paired with centralized control. This section also describes technologies that were considered during project planning but ultimately excluded from final deployment. These demonstrations reveal that effective DER package design should be tailored to building type, customer segment, and construction vintage. Multifamily buildings benefit from centralized HVAC upgrades and supervisory controls, while single-family homes are well-suited for individualized technologies like solar, storage, and smart home energy monitors. Commercial and campus settings prioritize EMIS integration and load optimization. New construction enables cost-effective integration of DER-ready infrastructure, whereas retrofits require deployments aligned with owner and tenant value streams. For utility program planners, early coordination with developers and building owners, paired with segmented and modular program offerings, can improve adoption, scalability, and grid impact.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2020

OPTIMUS{sup TM} Packaging for Intermediate Level Wastes and Spent Fuel - 20129

NAC's OPTIMUS{sup TM} packaging is a family of Type B(U)F transportation packages designed for maximum flexibility and cost-efficiency to support shipment of a wide range of challenging wastes and materials. They are small, modular packaging designs meeting DOT weight limits for road transport. OPTIMUS{sup TM} contents include low level waste, mixed low-level waste, irradiated fuel waste and intermediate level waste. Contents can also include aerosol cans with compressed gas and liquefied gas propellants and standard DOT 3E lecture bottles for shipment to treatment facilities. OPTIMUS{sup TM} packaging provides a cost-effective solution for challenging and unique waste contents combined with design simplicity and operational flexibility meeting the requirements of both SSR-6 and 10 CFR 71 for Type B(U)F packaging. The modular design of the packaging components combined with the flexibility to add modified internals for enhanced packaging performance makes OPTIMUS{sup TM} the preferred solution for many radioactive material transportation needs. The OPTIMUS{sup TM} product line currently includes two packaging designs; OPTIMUS{sup TM}-L and OPTIMUS{sup TM}-H. OPTIMUS{sup TM}-L is a lightweight transportation packaging intended for low-activity wastes, whereas OPTIMUS{sup TM}-H is a larger, heavier package intended for high-activities wastes. Due to its small size and weight, six (6) to ten (10) OPTIMUS{sup TM}-L packages can be accommodated on a single legal-weight truck shipment, depending on the weight of the contents. For typical payloads, two (2) OPTIMUS{sup TM}-H packages can be accommodated on a single legal-weight truck shipment. The OPTIMUS{sup TM} packaging share the same cask containment vessel (CCV) in the OPTIMUS{sup TM}-H and OPTIMUS{sup TM}-L. The large cavity size of the CCV, which can accommodate a 416-liter (110-gallon) drum, combined with the small size, low weight and modularity of the OPTIMUS{sup TM} packaging provides unmatched flexibility. In this paper, NAC provides a technical overview of the OPTIMUS{sup TM} packaging and identifies the design features and technology advancements making the OPTIMUS{sup TM} a readily adaptable and flexible solution for packaging processing facilities, reactor and decommissioning wastes. Optimized shielding performance through the addition of internal shielding components and alternative shipping configurations are discussed. In addition, an overview of the first major deployment of the OPTIMUS{sup TM} packaging for the Whiteshell Laboratories Closure Project (WLCP) is discussed. (authors)

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

Porous Organic Cage Membranes for Molecular Gas Separations (Final Technical Report for DE-SC0021357)

This proposal aims at demonstrating the development of a novel family of membranes, composed of porous organic cages (POC) which offer the possibility of displaying high separation performance for challenging molecular gas separations relevant to natural gas purification, and olefin/paraffin separation. The proposed POCs synthesized in membrane form will display the most desirable properties of polymers (facile processability and flexibility) and inorganic materials (hierarchically ordered pores with molecular sieving properties) leading to highly selective and permeable membranes. POCs should display distinctive structural, compositional, adsorption and transport properties than those of conventional porous materials, opening the doors for a new research direction in membrane science, and gas separations. Our preliminary results demonstrate the feasibility of preparing POC crystals with controlled size, and continuous POC membranes with remarkable high permeances, and separation ability for CO 2 /CH 4 , N 2 /CH 4 and C 3 H 6 /C 3 H 8 separations serving as a solid foundation for our proposed work. Fundamentally, this proposal aims at elucidating separation mechanisms of different gas mixtures related to natural gas composition, and olefin/paraffin separation over porous organic cage membranes. The proposed research will result in fundamental understanding of adsorption and transport properties of industrially relevant gas molecules through novel microporous membranes, and may lead to the development of a cost effective membrane technology for natural gas purification, and olefin/paraffin separation surpassing the conventional benchmark technology distillation. Furthermore, we aim at demonstrating selective water transport through POC membranes, which can be positively impactful in numerous industrial applications in which water is present. The ability to fabricate thin, chemically and mechanically stable POC membranes for societal relevant gas separations constitute a new and distinctive direction in membrane science. Our proposed work aims at addressing some of the challenges recognized in the Research Agenda for Transforming Separation Science . Specifically: (a) advancing understanding of complex mixtures on separation performance; (b) exploring thermodynamic and kinetic mechanisms through the elucidation of separation mechanisms, and (c) study potential stability issues of the membranes to be assessed by evaluating the long term membrane stability and performance at various temperatures and pressures. The team is uniquely qualified to execute the proposed work. The PI has solid expertise in the rational molecular engineering design of porous crystalline membranes for molecular gas separations. The PNNL collaborator has extensive experience in the synthesis, characterization, and functional applications of microporous crystals, with particular emphasis on gas adsorption.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Evaluating the stability and activity of dilute Cu-based alloys for electrochemical CO 2 reduction

Cu-based catalysts currently offer the most promising route to actively and selectively produce value-added chemicals via electrochemical reduction of CO 2 (eCO 2 R); yet further improvements are required for their wide-scale deployment in carbon mitigation efforts. Here, we systematically investigate a family of dilute Cu-based alloys to explore their viability as active and selective catalysts for eCO 2 R through a combined theoretical–experimental approach. Using a quantum–classical modeling approach that accounts for dynamic solvation effects, we assess the stability and activity of model single-atom catalysts under eCO 2 R conditions. Our calculations identify that the presence of eCO2R intermediates, such as CO*, H*, and OH*, may dynamically influence the local catalyst surface composition. Additionally, we identify through binding energy descriptors of the CO*, CHO*, and OCCO* dimer intermediates that certain elements, such as group 13 elements (B, Al, and Ga), enhance the selectivity of C 2+ species relative to pure Cu by facilitating CO dimerization. The theoretical work is corroborated by preliminary testing of eCO 2 R activity and selectivity of candidate dilute Cu-based alloy catalyst films prepared by electron beam evaporation in a zero-gap gas diffusion electrode-based reactor. Of all studied alloys, dilute CuAl was found to be the most active and selective toward C 2+ products like ethylene, consistent with the theoretical predictions. Finally, we attribute the improved performance of dilute CuAl alloys to more favorable dimerization reaction energetics of bound CO species relative to that on pure Cu. In a broader context, the results presented here demonstrate the power of our simulation framework in terms of rational catalyst design.

30 DIRECT ENERGY CONVERSION↗