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All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

In vitro assembly of bacterial microcompartments

The present disclosure is related to a BMC fusion protein that is capable of in vitro assembly, comprising a constituent BMC shell protein subunit and a sterically hindering protein domain that is cleavable. The BMC fusion protein is capable of in vitro assembly triggered by removal of the fused sterically hindering domain. The present disclosure is also related to a means to produce BMC shells in vitro, triggered by removal of a fused sterically hindering domain from one or more constituent BMC shell protein subunits. The BMC fusion protein enables encapsulation of broad classes of materials and biophysical studies of shell assembly, encapsulation, and permeability that would otherwise be unavailable from BMCs assembled in vivo.

Hagen, Andrew Ronald↗
DOE OSTI2022

Geothermal Hydraulic Stimulation: Overview of Methods and Best Practices

This paper outlines important information related to the hydraulic stimulation of geothermal wells and considerations for regulators responsible for evaluating applications to conduct these operations. Hydraulic stimulation applied to geothermal wells is an evolving technology that is different from the hydraulic fracturing process widely used to complete unconventional oil and gas wells. Important differences relate to operating pressures, variations in rock and fracture processes, and characteristics and disposal of hydraulic fracture fluids. Hydraulic stimulation is not widely used in the geothermal industry; however, future development of enhanced geothermal systems (EGS) will require hydraulic stimulation in order to enhance and create fracture permeability to allow wells to deliver sufficient heat and fluid to power plants. Gigawatts of EGS potential have been identified (U.S. Department of Energy 2019), so it is expected that the use of hydraulic stimulation of geothermal wells will be more common in the future. At present, there are no formal regulations guiding drilling programs or sundry notices that propose hydraulic stimulation of geothermal wells. On federal lands, important constraints and oversight are embedded in the process for obtaining Geothermal Drilling Permits outlined in the Code of Federal Regulations (43 CFR Section 3262.11); in Geothermal Resource Order 2 (GRO 2) guidance for assessment and mitigation of impacts of geothermal operations as well as construction and testing of geothermal wells; and in a Bureau of Land Management (BLM) Induced Seismicity Instruction Memorandum (BLM 2018). Additionally, local knowledge from BLM field offices and expertise of BLM engineers, or that of state regulators for operations on private and state lands, will be applied to fully assess operator applications to conduct geothermal hydraulic stimulation activities. Significant research effort has been directed toward EGS, so geothermal hydraulic stimulation techniques, impacts, and results are evolving and becoming better understood, including adaptation of decades of oil and gas industry experience with hydraulic fracturing of unconventional reservoirs. Recent EGS activities in the United States provide details about hydraulic stimulation with respect to oversight, stimulation design, execution, and results. Based on experience to date, the important issues to address when hydraulically stimulating a geothermal well include the following: 1. Wellbore construction and integrity must be appropriate to protect groundwater and manage stimulation pressures. 2. Understanding of lithology, faults, fractures, and subsurface stress state is necessary to design stimulation plans and predict results. 3. Seismic monitoring allows for observation and mitigation of induced seismicity.

geothermal↗
DOE OSTI2023

Building an EPA Class VI Permit Application

Summary To accelerate the commercialization of carbon capture and storage (CCS), the US Department of Energy (US DOE) is building on decades of characterization efforts and pilot-scale projects through their CarbonSAFE program. Administered through their National Energy Technology Laboratory, this program seeks to bring fully integrated projects to the sector that can store more than 50 million tonnes of CO2 over a 30-year period. The program, which was enacted before the enhancement of Internal Revenue Code Section 45Q, is in the capture assessment, characterization, and permitting phase. The objectives of this paper are to discuss (a) the injection permitting requirements of the CarbonSAFE projects; (b) information gathering in support of the permit; (c) the timelines of field development and permit-related activities; (d) the major technical components of the field development plan; and (e) early feedback from the regulators toward acceptance of the permit. In Mississippi, more than 30,000 acres have been characterized by six deep characterization wells, a deep groundwater well, and 92 line miles of 2D seismic as part of the CarbonSAFE Project ECO2S. During the acquisition of seismic data, all receiver lines were live, which resulted in the generation of a pseudo-3D seismic design. The incorporation of a 3D seismic survey was not included as part of this project due to logistical difficulties presented by the undulating, wooded surface terrain. A suite of openhole geophysical logs was taken from each well, allowing for a detailed interpretation of prospective storage reservoirs and confining intervals to complement the analysis carried out on the 290 ft of a whole core that was cut through the prospective confining zone and storage reservoir. The detailed geologic and reservoir data were assembled and entered into a 3D model to assess the injection capacity and the area of review (AoR). This information fed into the detailed corrective action, monitoring, testing, and postinjection site care (PISC) modeling. The results have been exceptional. The geologic assessment has revealed three primary storage targets, ranging in depth from 3,500 ft to 6,000 ft. These storage reservoirs net 1,300 ft of sandstone, with mean porosity and permeability of 29% and 3.6 darcies, respectively. Together, these reservoirs have storage capacities that may exceed 20 million tonnes per square mile, making this a gigatonne prospect. Forward modeling of the project resulted in an AoR of 16 sq miles, injecting about 8000 t/d, for 30 years, via two deep injection wells. The excellent confining characteristics of the caprock, relatively simple geologic structure, and lack of historical well drilling activity in this area provide excellent containment of the injected CO2. Based on this work, the project has proposed 20 years of PISC. To date, only two US CO2 injection permits have been granted. These projects relied on a singular capture point feeding a singular sequestration point (source to sink), and considerations have not been made to garner CO2 emissions from other industrial sources. The Kemper County Storage Complex is a first-of-its-kind storage hub concept that looks to develop an area capable of storing significant quantities of CO2 from the region. Also, this work will show how characterization efforts, geological and numerical modeling efforts, and plan development were constructed in support of permit and incentives acceptance.

Energy & Fuels↗
DOE OSTI2025

Controlled phosphate doping into nanoscopic SiO 2 proton conducting membranes

This article describes a method to introduce phosphate (PO 4 ) into SiO 2 atomic layer deposition (ALD) films in a self-limiting fashion. The method involves the use of a less common phosphate precursor, trimethyl phosphite [P(OMe) 3 ], to introduce PO 4 as a low-level dopant, <1 at. %, into a SiO 2 ALD process using bis(ethylmethylamino)silane and a modified O 3 conversion. P(OMe) 3 does not deposit a film with typical oxygen sources but incorporates as PO 4 in an ABC-type ALD scheme at deposition temperatures ranging from 100 to 300 °C. Addition of up to ∼1 at. % of PO 4 does not significantly impact the film density or concentrations of carbon and nitrogen impurities, which are both <0.4 at. %. Despite the relatively low dopant concentrations, PO 4 incorporation is shown to have a large impact on transport properties of the film. When explored as proton (H + )-conducting membranes, undoped SiO 2 ALD films showed H + conductivities (3 × 10 −6 –8 × 10 −5 S cm −1 ) and low H 2 permeabilities (<10 −9 cm 2 s −1 ) when measured at room temperature. The addition of PO 4 is shown to increase H + conductivity to 2 × 10 −4 S cm −1 , while maintaining low H 2 permeability of <10 −9 cm 2 s −1 . The ratio of H + conductivity to H 2 permeability, a key performance metric for H + -conducting membranes used in water electrolyzers, exceeds that of commercial Nafion-117 membranes. Here, the moderate H + conductivity and very low H 2 permeability of PO 4 -doped SiO 2 films make them promising candidates as fluorine-free replacements for Nafion in applications such as water electrolysis, hydrogen fuel cells, and redox flow batteries.

Atomic layer deposition↗
DOE OSTI2019

Initial Simulations of Empty Room Collapse and Reconsolidation at the Waste Isolation Pilot Plant

The Waste Isolation Pilot Plant (WIPP) is a geologic repository for defense-related nuclear waste. If left undisturbed, the virtually impermeable rock salt surrounding the repository will isolate the nuclear waste from the biosphere. If humans accidentally intrude into the repository in the future, then the likelihood of a radionuclide release to the biosphere will depend significantly on the porosity and permeability of the repository itself. Room ceilings and walls at the WIPP tend to collapse over time, causing rubble piles to form on floors of empty rooms. The surrounding rock formation will gradually compact these rubble piles until they eventually become solid salt, but the length of time for a rubble pile to reach a certain porosity and permeability is unknown. This report details the first efforts to build models to predict the porosity and permeability evolution of an empty room as it closes. Conventional geomechanical numerical methods would struggle to model empty room collapse and rubble pile consolidation, so three different meshless methods, the Immersed Isogeometric Analysis Meshfree, Reproducing Kernel Particle Method (RKPM), and the Conformal Reproducing Kernel method, were assessed. First, the meshless methods and the finite element method each simulated gradual room closure, without ceiling or wall collapse. All three methods produced equivalent room closure predictions with comparable computational speed. Second, the Immersed Isogeometric Analysis Meshfree method and RKPM simulated two-dimensional empty room collapse and rubble pile consolidation. Both methods successfully simulated large viscoplastic deformations, fracture, and rubble pile rearrangement to produce qualitatively realistic results. In addition to geomechanical simulations, the flow channels in damaged salt and crushed salt were measured using micro-computed tomography, and input into a computational fluid dynamics simulation to predict the salt's permeability. Although room for improvement exists, the current simulation approaches appear promising.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2023

Advective gas flow in bentonite: Development and comparison of enhanced multi-phase numerical approaches

Understanding the impact of repository gas, generated from degradation of waste and its interaction with the host rock, is essential when assessing the performance and safety function of long-term disposal systems for radioactive waste. Numerical models based on conventional multi-phase flow theory have historically been applied to predict the outcome and impact of gas flow on different repository components. However, they remain unable to describe the full complexity of the physical processes observed in water-saturated experiments (e.g., creation of dilatant pathways) and thus, the development of novel representations for their description is required when assessing fully saturated clay-based systems. This was the primary focus of Task A within the international cooperative project DECOVALEX-2019 (D-2019) and refinement of these approaches is the primary focus of this study (Task B in the current phase of DECOVALEX-2023). This paper summarises development of enhanced numerical representations of key processes and compares the performance of each model against high-quality laboratory test data. Experimental data reveals that gas percolation in water-saturated compacted bentonite is characterised by four key features: (i) a quiescence phase, followed by (ii) the gas breakthrough, which leads to a (iii) peak value, which is then followed by (iv) a negative decay. Three models based on the multiphase flow theory have been developed. These models can provide good initial values and reasonable responses for gas breakthrough (although some of them still predict a too-smooth response). Peak gas pressure values are in general reasonably well captured, although maximum radial stress differences are observed at 48 mm from the base of the sample. Here, numerical peak values of 12.8 MPa are predicted, whereas experimental values are about 11 MPa. These models are also capable of providing a reasonable representation of the negative pressure decay following peak pressure. However, other key specific features (such as the timing of gas breakthrough) still require a better representation. The model simulations and their comparison with experimental data show that these models need to be further improved with respect to model parameter calibration, the numerical representation of spatial heterogeneities in material properties and flow localisation, and the upscaling of the related physical processes and parameters. To further understand gas flow localisation, a new conceptual model has been developed, which shows that discrete channels can possibly be induced through the instability of gas-bentonite interface during gas injection, thus providing a new perspective for modeling gas percolation in low-permeability deformable media.

58 GEOSCIENCES↗
DOE OSTI2021

Methods for Delivery and Distribution of Amendments for Subsurface Remediation: A Critical Review

The ability to reliably deliver and widely distribute remedial amendments through the subsurface environment is of paramount importance to achieve clean-up objectives for contaminated sediments and groundwater for protection of sensitive environmental habitats and natural resources. A wide range of amendment types, delivery techniques, and subsurface access methods are available. However, the applicability of these approaches is dependent on a multitude of site-specific factors and conditions. In this review, an overview of amendment types (i.e., liquid, gas, and solids) and access/distribution methods is provided, along with discussion of the maturity level (low, medium, or high), advantages, and limitations that relate to the potential effectiveness of each approach in the context of site-specific factors (subsurface geology, geochemistry, contaminant properties, etc.). Each amendment type and delivery approach are further evaluated for applicability to the following subsurface target zones: saturated, unsaturated, and perched water, with specific focus on high and low permeability variants of each zone. The review highlights a critical need for field-tested approaches targeting unsaturated and perched water zones, as well as low-permeability regions within all subsurface regions. The intent of this review is to provide critical information and insight into how amendments can be delivered, emplaced, and/or distributed effectively in the subsurface environment to effectively manage subsurface contamination.

Muller, Katherine A.↗
DOE OSTI2022

Frictional properties of Opalinus Clay: influence of humidity, normal stress and grain size on frictional stability

SUMMARY The Opalinus Clay (OPA) is a clay-rich formation considered as a potential host rock for radioactive waste repositories and as a caprock for carbon storage in Switzerland. Its very low permeability (10−19 to 10−21 m2) makes it a potential sealing horizon, however the presence of faults that may be activated during the lifetime of a repository project can compromise the long-term hydrological confinement, and lead to mechanical instability. Here, we have performed laboratory experiments to test the effect of relative humidity (RH), grain size (g.s.) and normal stress on rate-and-state frictional properties and stability of fault laboratory analogues corresponding to powders of OPA shaly facies. The sifted host rock powders at different grain size fractions (<63 μm and 63 < g.s. < 125 μm), at room (∼25 per cent) and 100 per cent humidity, were slid in double-direct shear configuration, under different normal stresses (5–70 MPa). We observe that peak friction, μpeak and steady-state friction, μss, depend on water vapour content and applied normal stress. Increasing relative humidity from ∼25 per cent RH (room humidity) to 100 per cent RH causes a decrease of frictional coefficient from 0.41 to 0.35. The analysis of velocity-steps in the light of rate-and-state friction framework shows that the stability parameter (a–b) is always positive (velocity-strengthening), and it increases with increasing sliding velocity and humidity. The dependence of (a–b) on slip rate is lost as normal stress increases, for each humidity condition. By monitoring the variations of the layer thickness during the velocity steps, we observe that dilation (Δh) is directly proportional to the sliding velocity, decreases with normal stress and is unaffected by humidity. Microstructural analysis shows that most of the deformation is accommodated within B-shear zones, and the increase of normal stress (σn) promotes the transition from strain localization and grain size reduction to distributed deformation on a well-developed phyllosilicate network. These results suggest that: (1) the progressive loss of velocity dependence of frictional stability parameter (a–b) at σn > 35 MPa is dictated by a transition from localized to distributed deformation and (2) water vapour content does not affect the deformation mechanisms and dilation, whereas it decreases steady-state friction (μss), and enhances fault stability.

58 GEOSCIENCES↗
DOE OSTI2023

Carbon molecular-sieve membranes developed from a Tröger’s base polymer and possessing superior gas-separation performance

Carbon molecular-sieve membranes possess tremendous practical advantages over unary polymer membranes by providing high gas-separation performance levels, coupled with excellent mechanical and chemical stability. Improving their overall effectiveness greatly expands the competitiveness of this class of membranes. In the present study, carbon membranes are fabricated from a Tröger’s base polymer as the precursor. Further, by optimizing the carbonization conditions, the gas-separation performance of the resultant membranes are significantly enhanced. Under optimized conditions, a H 2 permeability of up to 1135 Barrer is achieved, with a corresponding H 2 /CH 4 selectivity of 1170 and a CO 2 /CH 4 selectivity of 238. While increasing the operating temperature slightly reduces the selectivity, it still remains in the high-separation region. Overall, the measured separation performance levels for H 2 -related separations, i.e., H 2 /CH 4 , H 2 /N 2 and H 2 /CO 2 , all substantially exceed the Robeson upper bound. Moreover, the CO 2 /CH 4 separation efficacy also lies above the 2019 upper bound, indicating that the carbon membranes developed in the present work are versatile and promising for many different gas-separation applications.

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

DPC Cement Filler Development (Progress Report)

The fillers research and development (R&D) program, mostly experimental, is part of a broader R&D program that includes new process modeling and performance assessment of criticality effects and the overall importance of criticality to repository performance (consequence screening). A literature research and consultation effort with experts by Hardin and Brady (2018) identified several potentially effective and workable filler materials including cements (primarily phosphate based), moltenmetal alloys, and low-temperature glasses. Filler attributes were defined, and the preliminary lists were compared qualitatively. Further comparative analysis will be done (e.g., cost estimates) after experimental screening has narrowed the list of alternatives. The following cement filler compositions were selected for experimental development work and accelerated testing in FY20: Aluminum phosphate cements (APCs); more specifically aluminum oxide / aluminum phosphate (Al 2 O 3 / AlPO 4 ) cements in which Al 2 O 3 serves as the filler material bound by an AlPO 4 binder formed by the reaction of Al 2 O 3 with H 3 PO 4 ; Calcium phosphate cements (CPCs); more specifically composed of pure or nearly pure hydroxyapatite or HAP (Ca 5 (PO 4 ) 3 (OH)); Wollastonite phosphate cements (WPC), specifically wollastonite and aluminum or calcium aluminum phosphates in which CaSiO 3 serves as the filler material and the phosphate serves as the binder. The FY20 effort focused on the optimization of compositions and subsequent processing of these three materials to achieve dense and well-consolidated monolithic samples with 30 to 40% porosity and permeabilities of 1 millidarcy. At the close of this progress report the aluminum phosphate cements (APCs) and the wollastonite phosphate cements (WPCs) appear to show the most promise for continued development. Less progress has been made with the calcium phosphate cements (CPCs); their slurry viscosities are high (and difficult to measure) and they exhibit relatively short cure times of 2 to 3 hours with concomitant and excessive volatile (e.g. CO 2 ) generation.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Non-equilibrium molecular dynamics studies of thermal diffusion of hydrogen isotopes in low concentration zirconium hydrides

Tritium permeability in zirconium-based tritium getter critically impacts tritium storage and environmental safety during operation of tritium-producing burnable absorber rods (TPBARs). Previous experiments indicated that during irradiation operation, the hydrogen equilibrium pressured is increased. Further experimental and modeling studies suggested that the enhanced tritium release observed for reactor scale assemblies might be related to a thermal diffusion known as the Soret effect. A direct measurement of the Soret factor, however, has not been performed. To improve TPBAR and other nuclear applications, here we have applied two non-equilibrium molecular dynamics methods to study thermal diffusion of hydrogen isotopes in low-concentration zirconium hydrides. One of the methods produces sufficiently converged results to distinguish crystal orientation, isotope type, and concentration effects. In conclusion, with this method, crystal orientation, isotope type, and concentration effects are discussed.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Gas transport across the low-permeability containment zone of an underground nuclear explosion

Understanding the nature of gas transport from an underground nuclear explosion (UNE) is required for evaluating the ability to detect and interpret either on-site or atmospheric signatures of noble gas radionuclides resulting from the event. We performed a pressure and chemical tracer monitoring experiment at the site of an underground nuclear test that occurred in a tunnel in Nevada to evaluate the possible modes of gas transport to the surface. The site represents a very well-contained, low gaspermeability end member for past UNEs at the Nevada National Security Site. However, there is very strong evidence that gases detected at the surface during a period of low atmospheric pressure resulted from fractures of extremely small aperture that are essentially invisible. Our analyses also suggest that gases would have easily migrated to the top of the high-permeability collapse zone following the detonation minimizing the final distance required for migration along these narrow fractures to the surface. This indicates that on-site detection of gases emanating from such low-permeability sites is feasible while standoff detection of atmospheric plumes may also be possible at local distances for sufficiently high fracture densities. Finally, our results show that gas leakage into the atmosphere also occurred directly from the tunnel portal and should be monitored in future tunnel gas sampling experiments for the purpose of better understanding relative contributions to detection of radioxenon releases via both fracture network and tunnel transport.

98 NUCLEAR DISARMAMENT, SAFEGUARDS, AND PHYSICAL P↗
DOE OSTI2021

High Performance Air Breathing Flexible Lithium–Air Battery

Lithium–oxygen (Li–O 2 ) batteries possess the highest theoretical energy density (3500 Wh kg –1 ), which makes them attractive candidates for modern electronics and transportation applications. In this work, an inexpensive, flexible, and wearable Li–O 2 battery based on the bifunctional redox mediator of InBr 3 , MoS 2 cathode catalyst, and Fomblin-based oxygen permeable membrane that enable long-cycle-life operation of the battery in pure oxygen, dry air, and ambient air is designed, fabricated, and tested. The battery operates in ambient air with an open system air-breathing architecture and exhibits excellent cycling up to 240 at the high current density of 1 A g –1 with a relative humidity of 75%. The electrochemical performance of the battery including deep-discharge capacity, and rate capability remains almost identical after 1000 cycle in a bending fatigue test. Furthermore, this finding opens a new direction for utilizing high performance Li–O 2 batteries for applications in the field of flexible and wearable electronics.

25 ENERGY STORAGE↗
DOE OSTI2020

Sequentially coupled flow and geomechanical simulation with a discrete fracture model for analyzing fracturing fluid recovery and distribution in fractured ultra-low permeability gas reservoirs

More accurate characterization and prediction of the in-situ distribution of fracturing fluid in fractured reservoirs are needed for enhancing well productivity. In this study, an implicit-sequentially coupled flow/geomechanics simulator incorporating an efficient discrete fracture model is developed to model fluid distribution and recovery performance of ultra-low permeability gas reservoirs. The finite-volume and finite-element methods are used for space discretization of the flow and geomechanics equations, respectively, while the backward Euler method is employed for time discretization. The flow and geomechanics equations are solved sequentially based on fixed-stress splitting. An efficient discrete-fracture model is used to explicitly model the fractured system. Flexible unstructured gridding is employed to model arbitrarily-oriented fractures. The interrelations among pore volume, permeability and geomechanical conditions are considered dynamically using two-way coupled flow and geomechanics computations. The geometry of fracture (networks) due to hydraulic fracturing has significant impacts on the fracturing fluid recovery efficiency and ensuing fluid distribution. Under the same injection volume, the fracturing fluid recovery is higher when the fracture geometry is planar. Fluid recovery is relatively lower whenever natural fractures are activated during fracturing treatments; flowback time is also shortened when complex fracture network with enlarged fracture interface is present. Fracturing fluid in hydraulic fractures may leak off into the natural fractures and subsequently imbibes into the surrounding matrix due to capillarity effects. The fracturing fluid recovery and in-situ fluid distribution are sensitive to the shut-in duration and fracture closure behavior. This study analyzes the coupled flow-geomechanical responses of fractured gas reservoirs during the post-fracturing periods. Understanding the fate of the fracturing fluid can provide insights on, to some extent, the stimulated fracture volume, size of the water invasion zone, and efficiency of the fracturing design. The simulation predictions can also provide more accurate initial reservoir conditions (e.g. distributions of different phases and pressure) for long-term well performance estimation.

42 ENGINEERING↗
DOE OSTI2020

X-ray Scattering Studies of Reverse Osmosis Materials

Scarcity of freshwater is becoming a world crisis. In a recent annual risk report, the World Economic Forum lists it in their greatest global risk category. Currently, about four billion people live under conditions of severe water scarcity for at least one month out of the year [1]. Increasing water use efficiency is thus essential. However, this alone will not be able to provide adequate drinking water to meet the world’s needs. The process of preparing drinking water from seawater and brackish water involves many stages, the final and most expensive of which is typically reverse osmosis (RO). Reverse osmosis processes operate by forcing water across a semi-permeable membrane by applying a pressure greater than the osmotic pressure of the feed solution (seawater, Π ≈ 28 bar = 400 psi), thereby separating the water from any dissolved ions and impurities (rejection > 99%). The flux of water through the membrane is directly proportional to the amount of pressure applied above the osmotic pressure; however, the energy consumption is related to the total pressure. According to the American Membrane Technology Association, the amount of energy required to desalinate seawater with current technologies is 2.5 to 3.5 kWh/m 3 of water. RO materials have been tuned, modified, and optimized extensively since their initial discovery through an Edisonian approach. Despite immense technological progress [2, 3], many basic scientific questions remain on the molecular structure of RO membranes. Overall, in this report, we demonstrate that synchrotron X-ray scattering methods offer the possibility of improving our fundamental understanding of RO materials.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Antimicrobial Mechanism of Hydroquinone

With growing concern about the possible risks and side effects of antibiotic drugs, more and more natural products with antibacterial activity are studied as the substitutes. In this paper, the antibacterial activity of hydroquinone and arbutin in Ainsliaea bonatii was investigated, which both displayed relatively strong antibacterial activity against Staphylococcus aureus (SA), methicillin-resistant S. aureus (MRSA), and extended spectrum β-lactamase S. aureus (ESBL-SA). The antibacterial mechanism of hydroquinone had been explored by scanning electron microscopy (SEM), alkaline phosphatase (AKP), and bacterial extracellular protein leakage. Results showed that hydroquinone could destroy the bacterial cell wall and membrane, increase permeability, lead leakage of intracellular substance affect synthesis of protein, and influence expression of genes.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2024

Principles of paralog-specific targeted protein degradation engaging the C-degron E3 KLHDC2

Abstract PROTAC® (proteolysis-targeting chimera) molecules induce proximity between an E3 ligase and protein-of-interest (POI) to target the POI for ubiquitin-mediated degradation. Cooperative E3-PROTAC-POI complexes have potential to achieve neo-substrate selectivity beyond that established by POI binding to the ligand alone. Here, we extend the collection of ubiquitin ligases employable for cooperative ternary complex formation to include the C-degron E3 KLHDC2. Ligands were identified that engage the C-degron binding site in KLHDC2, subjected to structure-based improvement, and linked to JQ1 for BET-family neo-substrate recruitment. Consideration of the exit vector emanating from the ligand engaged in KLHDC2’s U-shaped degron-binding pocket enabled generation of SJ46421, which drives formation of a remarkably cooperative, paralog-selective ternary complex with BRD3 BD2 . Meanwhile, screening pro-drug variants enabled surmounting cell permeability limitations imposed by acidic moieties resembling the KLHDC2-binding C-degron. Selectivity for BRD3 compared to other BET-family members is further manifested in ubiquitylation in vitro, and prodrug version SJ46420-mediated degradation in cells. Selectivity is also achieved for the ubiquitin ligase, overcoming E3 auto-inhibition to engage KLHDC2, but not the related KLHDC1, KLHDC3, or KLHDC10 E3s. In sum, our study establishes neo-substrate-specific targeted protein degradation via KLHDC2, and provides a framework for developing selective PROTAC protein degraders employing C-degron E3 ligases.

Science & Technology - Other Topics↗
DOE OSTI2025

Mitigating Crack Formation When Using High Oxygen Permeability Ionomer in PEMFC Catalyst Layers

High oxygen permeability ionomers (HOPIs) are being developed as an alternative to conventional perfluorosulfonic (PFSA) ionomers for cathodes in proton exchange membrane fuel cells (PEMFCs). HOPIs aim to reduce local oxygen transport resistance, improving performance and reducing degradation as the catalyst loses surface area. However, HOPIs' more rigid, 3D backbone leads to increased crack density in the cathode, potentially causing accelerated degradation. This study investigates crack formation in HOPI-based and PFSA-bound catalyst layers (CLs). We conducted a comprehensive parametric study to identify conditions and catalyst slurry components that minimize cracking. CLs were fabricated with various ionomer and catalyst types, under different relative humidity (RH) levels, solids weight percentages, solvent ratios, and ionomer-to-carbon ratios (I/C). Results show that HOPI-based CLs exhibit less cracking when fabricated under low RH conditions, with lower solids weight percentage, higher alcohol content, and lower I/C. Additionally, catalysts with low/medium surface area carbon supports show less cracking than those with high surface area carbon supports.

08 HYDROGEN↗