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DOE OSTI2025

Structure-guided utilization of lignocellulose for catalysis, energy, and biomaterials

As a complex composite of cellulose, hemicellulose, and lignin, plant lignocellulose has long served as a major resource for biomass conversion, materials engineering, and bio-based product development. High-resolution structural insights enabled by solid-state nuclear magnetic resonance (ssNMR) now allow the mapping of polymer interfaces, identification of functional group accessibility, and tracking of molecular organization during processing, all of which are critical factors for optimizing catalytic strategies. These insights could drive transformative progress in lignocellulose-based applications, including selective depolymerization, improved pretreatment design, and efficient upcycling of lignin into resins, plastics, and biomedical materials. In industry-relevant contexts, such as biofuel generation and renewable material manufacturing, understanding the hydration dynamics, cross-linking patterns, and structural heterogeneity is also essential. The ability to visualize these features in native biomass presents a unique opportunity to develop new strategies for sustainability and performance. As the structural toolbox continues to expand, it is becoming a central enabler for innovations in renewable energy, green chemistry, and advanced bioproducts.

bioproduct↗

DOE OSTI2025

Graph-based Reversible Evaluation and Tangents Library

GRETL is a C++ library for evaluation, re-evaluation and algorithmic differentiation of functional operations on an arbitrary computational graph with limited memory usage. Similar to popular machine learning frameworks in Python, like PyTorch and JAX, it tracks and stores both operations and output data as functions are evaluated. Once this composition of functions is built up, the entire chain of operations can be back propagated to compute sensitivities of the final result with respect to any number of inputs. In contrast to most machine learning applications, memory usage becomes the bottleneck for back propagation in many physics applications, especially for time-dependent PDEs. Dynamic check pointing becomes essential. An important distinguishing feature of GRETL is its ability to limit the maximum memory usage by automatically dynamic checkpointing the data output for each graph operation (see Wang, Moin, Iaccarino, 2009). During backpropagation, parts of the graph that are no longer in memory are automatically re-evaluated from upstream checkpointed states as needed for derivative sensitivity calculations (or more precisely, for vector-Jacobian products). GRETL is particularly beneficial for applications, such as coupled multi-physics, where deriving adjoint-based sensitivities and managing checkpoint memory across modules becomes onerous. Cases which can be readily handled by the GRETL library include: different time-integration algorithms per physics (e.g., coupled predictor-corrector algorithms, IMEX, etc.), sub-cycling, asynchronous integrators, state dependent timestep sizes, iterative solvers and coupling algorithms, controller algorithms, and more.

Tupek, MichaelR [Lawrence Livermore National Labor↗

DOE OSTI2023

Hybrid Power Plants: Status of Operating and Proposed Plants, 2023 Edition [Slides]

Improving battery technology and the growth of variable renewable generation are driving a surge of interest in “hybrid” power plants that combine, for example, wind or solar generating capacity with co-located batteries. While most of the current interest involves pairing photovoltaic (PV) plants with batteries, other types of hybrid or co-located plants with wide-ranging configurations have been part of the U.S. electricity mix for decades. This annually updated briefing tracks and maps existing hybrid or co-located plants across the United States while also synthesizing data from power purchase agreements (PPAs) and generation interconnection queues to shed light on near- and long-term development pipelines. The scope includes “co-located hybrids” that pair two or more resources (e.g., multiple types of generation and/or generation with storage) that are operated largely independently behind a single point of interconnection, and “full hybrids” that also feature coordinated operations of the co-located resources. The focus is on plants with one megawatt (MW) or more of capacity; smaller (often behind-the-meter) projects are also increasingly common, but are not included in this data synthesis. Key findings from the latest briefing include: -At the end of 2022, there were 374 hybrid plants (>1 MW) operating across the United States (+25% compared to the end of 2021), totaling nearly 41 GW of generating capacity (+15%) and 5.4 GW/15.2 GWh of energy storage (+69%/+88%). PV+storage plants are by far the most common, dominating in terms of plant number (213), storage capacity (4.0 GW/12.5 GWh), storage:generator capacity ratio (49%), and storage duration (3.1 hours). But there are nearly twenty other hybrid plant configurations as well, including several different fossil hybrid categories (each dominated by the fossil component) as well as wind+storage, wind+PV, wind+PV+storage, geothermal+PV, and others. -Last year was another strong year for PV+storage hybrids in particular: 59 of the 62 hybrids added in 2022 were PV+storage. As of the end of 2022, there was roughly as much storage capacity operating within PV+storage hybrid plants as in standalone storage plants (~4 GW each). In storage energy terms, however, PV+storage edged out standalone storage by ~2 GWh (12.5 GWh vs. 10.4 GWh, respectively). -Interconnection queue data show continued strong developer interest in hybridization. At the close of 2022, there were 51% more hybrid plants—representing 59% more generating capacity—in interconnection queues across the United States than there were at the end of 2021. Solar dominates these proposed plants as well: at the close of 2022, there were 457 GW of solar capacity proposed as a hybrid (representing ~48% of all solar capacity in the queues), most typically pairing PV with battery storage. At the same time, there were 24 GW of wind capacity proposed as a hybrid (representing ~8% of all wind capacity in the queues), again most-often pairing wind with storage. Meanwhile, more than half of all storage in the queues is estimated to be part of a hybrid plant. While many of the plants proposed in the queues will not ultimately reach commercial operations, the depth of interest in hybrid plants—especially PV+storage—is notable, particularly in certain regions. For example, in CAISO, 97% of all solar capacity and 45% of all wind capacity in the queues is proposed as a hybrid. -The report also surveys power purchase agreement (PPA) price data from a sample of operating and proposed PV+storage plants. Though PV+storage PPA prices have fallen over time, “levelized storage adders” have recently increased somewhat to ~$\$ $7000/MW-month, ~$\$ $60/MWh-stored (assuming one full cycle per day), or ~$\$ $15/MWh-PV. Some of the recent price increase could simply reflect a trend towards higher battery:PV capacity ratios over time, which increases costs, all else being equal. The well-publicized impact of inflationary and supply chain pressures on battery prices is no doubt a contributor as well.

25 ENERGY STORAGE↗

DOE OSTI2024

Hybrid Power Plants: Status of Operating and Proposed Plants, 2024 Edition [Slides]

14 SOLAR ENERGY↗

DOE OSTI2022

Hydropower Capital and O&M Costs: An Exploration of the FERC Form 1 Data

This report explores the potential for using responses from the Federal Energy Regulatory Commission’s (FERC’s) “Electric Utility Annual Report,” also known as FERC Form 1, as a cost database for conventional and pumped storage hydropower (PSH). The report outlines the process used to compile an easy-to-access database from the original FERC Form 1 data and discusses the historical cost/performance data. The steps for developing the database include downloading the annual FoxPro files from the FERC website (FERC, 2020), reading them into an Excel format, and reconciling naming issues across years, repeated entries, and shared assets, among others. The cleaned and compiled Form 1 database is available on Oak Ridge National Laboratory’s (ORNL’s) HydroSource website. For this report, the compiled Form 1 database was linked to two other hydropower databases, the National Inventory of Dams and the ORNL Existing Hydropower Assets, that provide additional information on the characteristics and other features of plants in the Form 1 data. Explorations of the plant characteristics, performance, capital costs, and operation and maintenance (O&M) cost data in the combined database were presented separately for conventional hydropower and PSH projects. Form 1 has several advantages as a hydropower cost database. First, the cost data is reported directly by plant owners. Second, Form 1 provides cost breakdowns of capital and operating costs for large conventional and PSH plants enabling more detailed tracking of hydropower costs compared with typical total cost estimates. Third, although the Form 1 data is not reported by all operational hydropower plants in the United States, the available data represents a wide range of plant characteristics and a sizable proportion of the hydropower fleet (61% of PSH plants and 22% of conventional hydropower plants by capacity). The lower proportion of the conventional hydropower fleet is because Form 1 reporting requirements apply only to private utilities that meet given size thresholds, leaving out federally owned facilities and many smaller hydropower plants. Overall, the Form 1 cost database represents a unique, publicly available database on hydropower asset capital and O&M costs. This report leads to a compiled database for the reporting years 1994 to 2020 that helps resolve issues with accessibility and use of the FERC Form 1 data by hydropower plant owners, project developers, technology developers, and regulators.

13 HYDRO ENERGY↗

DOE OSTI2025

Electrostatically Enhanced Buried Interface Binding of Self‐Assembled Monolayers for Efficient And Stable Inverted Perovskite Solar Cells

Inverted p‐i‐n structure perovskite solar cells (PSCs) have outperformed traditional n‐i‐p PSCs in recent years. A key advancement is the use of self‐assembled monolayers (SAMs) as hole transport layers. One class of widely used SAMs is carbazole‐based phosphonic acids. However, it is found that these SAMs lack strong binding with transparent conducting oxides (TCO) and perovskite. The weak binding strength results in suboptimal interfacial adhesion of the buried interface, which limits the device's stability. Here, interfacial binding is enhanced by increasing the dipole moment that creates a strong interfacial electric field that enhances electrostatic interactions at the TCO/perovskite interface, while incorporating tailored functional groups in SAMs to improve chemical anchoring to TCO and binding to perovskite. Specifically, the donor‐acceptor SAM molecule 4‐(7‐(4‐(bis(4‐methoxyphenyl)amino)‐2,5‐difluorophenyl)benzo[c][1,2,5]thiadiazol‐4‐yl)benzoic acid (PAFTB) is employed, which features an enhanced dipole moment along with electron‐donating and electron‐withdrawing functional groups to optimize interfacial interactions. Compared to extensively used [2‐(9H‐carbazol‐9‐yl)ethyl]phosphonic acid (2PACz), PAFTB enhances total interfacial adhesion by 2.8 times, thereby improving the thermal stability of the layer. Using this approach, PSCs are demonstrated with a certified quasi‐steady‐state power conversion efficiency of 24.9% and maintain 80% of the initial efficiency after 900 h of maximum power point tracking at 85 °C.

Interfacial adhesion↗

DOE OSTI2025

Soil moisture gradients strengthen mesoscale convective systems by increasing wind shear

Mesoscale convective systems are a class of storm linked to extensive flooding and other destructive hazards in many regions globally. In West Africa, soil moisture impacts provide a valuable source of predictability for mature storm hazards, but little is known about mature storm sensitivity to soil moisture in other climatic regions. Here we use a storm track dataset, satellite observations and reanalysis fields to investigate the response of mature storms to soil moisture in seven global storm hotspots—West Africa, India, South America, South Africa, Australia and the United States Great Plains. We demonstrate that mesoscale soil moisture gradients (~500 km) can enhance storms by driving increased vertical wind shear conditions, a crucial ingredient for storm organization, through the strengthening of atmospheric temperature gradients. This is evidenced by a 10–30% increase in precipitation feature size and rainfall for the largest storms on days with favourable soil moisture gradients compared with unfavourable gradients. Global simulations confirm that soil moisture gradients influence wind shear. The results demonstrate the importance of soil moisture feedbacks for accurate forecasting of mesoscale convective systems and future projections of extreme events under climate change.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2025

FY25 MOOSE Usability Improvements: 3D Meshing Capabilities, Initiation of Geometry Support for Monte Carlo Tools, and Enhancement of MOOSE/Workbench User Input Interactions

Usability improvements have been made to MOOSE and Workbench in FY25 to enhance usability and user workflows. Assorted enhancement have been made to MOOSE’s intrinsic meshing capabilities in order to enable more flexible and complex meshing of nuclear reactor systems, in particular for 3D applications. Mesh generators have been added to perform operations such as batch mesh generation, surface mesh generation, and creation of 3D transition layers. These mesh generation capabilities make it much easier to generate high quality non-extruded 3D meshes. Additionally, work to integrate Monte Carlo reactor physics simulations into MOOSE-based multi-physics workflows has reached another milestone with the implementation of the Constructive Solid Geometry (CSG) base framework. This framework lays the foundation for mesh generators to offer the user a generic CSG output option (as opposed to a finite element mesh). To support users, workshop on the MOOSE Reactor Module was delivered which featured hands-on examples using the NEAMS Workbench on INL’s High Performance Computing system. Recent updates to the NEAMS Workbench, WASP, and the MOOSE language server have introduced several improvements aimed at making MOOSE-based simulation setup and input management faster, more accurate, and easier to use. Key capabilities that have been added include multi-tab-stop autocompletion, visual input diagnostics, developer-directed data visualizations, upgraded ParaView integration, and Workspace-level file tracking. Together, these changes make it easier for users to build, validate, and manage complex MOOSE-based simulation models — especially those involving reusable components, included files, and datasets. The improvements are designed to save time, reduce input errors, and help users get to a successful simulation run faster, with more confidence in the results.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2020

Fully Automated Profile-based Calibration Strategy for Airborne and Terrestrial Mobile LiDAR Systems with Spinning Multi-beam Laser Units

LiDAR-based mobile mapping systems (MMS) are rapidly gaining popularity for a multitude of applications due to their ability to provide complete and accurate 3D point clouds for any and every scene of interest. However, an accurate calibration technique for such systems is needed in order to unleash their full potential. In this paper, we propose a fully automated profile-based strategy for the calibration of LiDAR-based MMS. The proposed technique is validated by comparing its accuracy against the expected point positioning accuracy for the point cloud based on the used sensors’ specifications. The proposed strategy was seen to reduce the misalignment between different tracks from approximately 2 to 3 m before calibration down to less than 2 cm after calibration for airborne as well as terrestrial mobile LiDAR mapping systems. In other words, the proposed calibration strategy can converge to correct estimates of mounting parameters, even in cases where the initial estimates are significantly different from the true values. Furthermore, the results from the proposed strategy are also verified by comparing them to those from an existing manually-assisted feature-based calibration strategy. The major contribution of the proposed strategy is its ability to conduct the calibration of airborne and wheel-based mobile systems without any requirement for specially designed targets or features in the surrounding environment. The above claims are validated using experimental results conducted for three different MMS – two airborne and one terrestrial – with one or more LiDAR unit.

47 OTHER INSTRUMENTATION↗

DOE OSTI2024

DECOVALEX-2023: Task F1 Final Report

DECOVALEX-2023 Task F is a comparison of models and methods for post-closure performance assessment (PA) of a deep geologic repository for radioactive waste. The general aims of Task F are to build confidence in the models, methods, and software used for PA and to stimulate additional research and development in PA methodologies. The task objectives are to motivate development of PA modelling skills and capabilities, to examine the influence of model choices on calculated repository performance, and to compare the uncertainties introduced by model choices to other sources of uncertainty. Task F involves no actual experiment or site. It is a PA modelling exercise that requires the conceptual development of hypothetical repository designs and geologic settings. Because three of the teams were interested in salt and the rest of the teams were interested in crystalline rock, Task F was split into two branches: Task F1 for crystalline rock and Task F2 for salt. This report is for Task F1, crystalline rock. Teams from seven countries (Canada, Czech Republic, Germany, Korea, Sweden, Taiwan, and United States) participated in Task F1. The teams worked together to define the features, events, and processes of the reference case repository and established a set of performance measures. In addition, they defined a set of benchmark problems designed to test and compare modelling capabilities for fracture flow and transport at different scales. The repository design and benchmark problems are documented in a Task Specification that evolved over time as the group honed the specifications. The benchmark problems verified that each team can aptly model flow and transport in fractured media in 1-, 2-, and 3-dimensions. Two general approaches were used for the 3-dimensional benchmarks: discrete fracture network (DFN) and equivalent continuous porous medium (ECPM). DFN modelling involves explicit meshing of each fracture while ECPM modelling aims to capture the effective porosity and directional permeability of each cell in a space-filling mesh as affected by intersecting fractures. In some models, a combination of the two is used, i.e., DFN for large known fractures and ECPM for the rest of the domain. Transport is solved by using either the advection-dispersion equation or particle tracking. Although some variation is observed among model breakthrough curves in the benchmark problems, there is strong agreement in breakthrough behaviour up to at least the 75 th percentile for all benchmarks. At the 90 th percentile, breakthrough results show larger differences, suggesting several models retain substantially higher fractions of tracer in regions of slower moving water. In addition to the flow and transport benchmarks, several teams completed the source term benchmark, verifying capabilities for modelling radionuclide decay and ingrowth, waste package breach, instant release fractions, fuel matrix degradation rates, and radionuclide solubility limitations. The reference case is conceptualized as a generic spent fuel repository at a depth of 450 m in fractured crystalline rock. The repository has 50 parallel backfilled drifts, each with 50 deposition holes 6 m apart. Each deposition hole contains a 4-PWR waste package and bentonite buffer. The rock domain is 5 km in length, 2 km in width, and 1 km in depth. It has 6 deterministic fractured deformation zones and a multitude of stochastic fractures. Teams generally used the ECPM approach for the entire rock or a hybrid approach in which the deterministic fracture zones are modelled with a DFN and the rest of the rock is modelled by ECPM. Of the reference case problems specified, only the results of the initial reference case problem are compared in this report. The initial problem focuses on transport from the deposition holes to the surface, i.e., it neglects waste package performance. Tracers are released at all waste package locations at time zero and tracked for their releases to the near field and ground surface. The water fluxes calculated at the ground surface entry and exit regions of the domain are similar for all models except for two that have considerably lower fluxes. For tracer transport, large differences are observed among models in the magnitude of tracer transported. Much of the difference appears to be due to how the repository is implemented and hence the different degrees of repository simplification. Models that exclude the drifts, buffer, and backfill from the domain tend to show greater release of tracers and radionuclides from the repository. The initial study presented here indicates that major differences in modelling important processes within the repository (e.g., diffusion through buffer and backfill) can produce broadly different release and transport results, especially when those processes are excluded. Even for the models that included all specified features, events, and processes, the results show significant differences and demonstrate the importance of examining multiple modelling approaches in performance assessment. The differences in results observed in this study are expected to motivate teams to either increase complexity in future versions of the reference case models or to improve methods to account for the effects of simplified features and processes. Either way, future improvements in these models are expected to produce results that more closely agree.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2021

Novel features and GPU performance analysis for EM particle transport in the Celeritas code

Celeritas is a new computational transport code designed for high-performance simulation of high-energy physics detectors. This work describes some of its current capabilities and the design choices that enable the rapid development of efficient on-device physics. The abstractions that underpin the code design facilitate low-level performance tweaks that require no changes to the higher-level physics code. We evaluate a set of independent changes that together yield an almost 40% speedup over the original GPU code for a net performance increase of 220× for a single GPU over a single CPU running 8.4M tracks on a small demonstration physics app.

Johnson, Seth R.↗

DOE OSTI2024

Suppressed deprotonation enables a durable buried interface in tin-lead perovskite for all-perovskite tandem solar cells

Low-band-gap tin (Sn)-lead (Pb) perovskites are a critical component in all-perovskite tandem solar cells (APTSCs). Current state-of-the-art Sn-Pb perovskite devices exclusively use poly(3,4-ethylenedioxythiophene)-poly(styrenesulfonate) (PEDOT:PSS) as the hole-transport layer (HTL) but suffer from undesired buried-interface degradation. Here, we show that the deprotonation of the –SO 3 H group in PSS is the root cause of the interface degradation due to its low acid dissociation constant (pK a ), leading to acidic erosion and iodine volatilization in Sn-Pb perovskites. We identify that HTL featuring the carboxyl (–COOH) group with a higher pK a , such as poly[3-(4-carboxybutyl)thiophene-2,5-diyl] (P3CT), can suppress deprotonation and strengthen the interface, mitigating the buried-interface degradation. Motivated by established P3CT modification, we introduce Pb doping to P3CT to increase its work function and reduce interfacial energy loss. Furthermore, we fabricate APTSCs with a champion efficiency of 27.8% and an operational lifetime of over 1,000 h, with 97% retaining efficiency under maximum power point tracking.

08 HYDROGEN↗

DOE OSTI2026

Identifying Anomalous DESI Galaxy Spectra with a Variational Autoencoder

The tens of millions of spectra being captured by the Dark Energy Spectroscopic Instrument (DESI) provide tremendous discovery potential. In this work we show how Machine Learning, in particular Variational Autoencoders (VAE), can detect anomalies in a sample of approximately 200,000 DESI spectra comprising galaxies, quasars and stars. We demonstrate that the VAE can compress the dimensionality of a spectrum by a factor of 100, while still retaining enough information to accurately reconstruct spectral features. We then detect anomalous spectra as those with high reconstruction error and those which are isolated in the VAE latent representation. The anomalies identified fall into two categories: spectra with artefacts and spectra with unique physical features. Awareness of the former can help to improve the DESI spectroscopic pipeline; whilst the latter can lead to the identification of new and unusual objects. To further curate the list of outliers, we use the Astronomaly package which employs Active Learning to provide personalised outlier recommendations for visual inspection. In this work we also explore the VAE latent space, finding that different object classes and subclasses are separated despite being unlabelled. We demonstrate the interpretability of this latent space by identifying tracks within it that correspond to various spectral characteristics. For example, we find tracks that correspond to increasing star formation and increase in broad emission lines along the Balmer series. In upcoming work we hope to apply the methods presented here to search for both systematics and astrophysically interesting objects in much larger datasets of DESI spectra.

Nicolaou, C. [University Coll. London] (ORCID:0000↗

DOE OSTI2023

A 32-channels readout ASIC for X-ray spectrometry and tracking in the GAPS experiment

Here this work describes the architecture and the experimental results from the characterization of a 32-channels mixed-signal Application-Specific Integrated Circuit (ASIC) developed for the readout of the lithium-drifted silicon, Si(Li), detectors of the General AntiParticle Spectrometer (GAPS) experiment dedicated to searching for dark matter. The instrument is designed for the identification of antiprotons, antideuterons and antihelium nuclei from cosmic rays during an Antarctic balloon mission scheduled for late 2024. A full custom integrated circuit, named SLIDER32 (32-channels Si-LI DEtector Readout) ASIC, has been produced in a commercial 180 nm CMOS technology. The ASIC is comprised of 32 low-noise analog readout channels featuring dynamic signal compression to comply with the wide input range, an 11-bit SAR ADC and a digital back-end section which is responsible for channel setting and for sending digital information to the data acquisition system (DAQ). The circuit design criteria and the experimental results are discussed in the paper.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2024

On the Impact of Bus Dwelling on Macroscopic Fundamental Diagrams

Network macroscopic fundamental diagrams (MFDs) have recently been shown to exist in real-world urban traffic networks. When present, MFDs can be used to model traffic dynamics within an urban network by dividing the network into a set of spatially compact homogeneous regions and tracking the average level of congestion in each region. Existing analytical methods to estimate MFD mostly focus on the behavior of a single type of vehicle and do not capture the patterns of mixed traffic (e.g., cars and buses). The existence of buses matters since a bus will block the movements of other vehicles when it dwells at the bus stop. This paper proposes an analytical method to estimate the impact of bus dwelling on a network’s MFD based on the network’s geometric features, traffic control strategies, and bus operation parameters, and validates the performance of the proposed method using simulations based on microscopic traffic models. Comparisons of the analytical and simulation results show that the proposed analytical method can generally provide a good estimate of the lower bound and upper bound of the network’s MFD.

Xu, Guanhao↗

DOE OSTI2022

Superconductivity and phase diagrams of CaK(Fe 1- x Mn x ) 4 As 4 single crystals

In order to study the effects of Mn substitution on the superconducting and magnetic ground state of CaKFe 4 As 4 (T c = 35 K), members of the CaK (Fe 1–x Mn x ) 4 As 4 series have been synthesized by high-temperature solution growth in single-crystalline form and characterized by elemental analysis, thermodynamic, and transport measurements. These measurements show that the superconducting transition temperature decreases monotonically and is finally suppressed below 1.8 K as x is increased from 0 to 0.036. For x values greater than 0.016, signatures of a magnetic transition can be detected in both thermodynamic and transport measurements in which kinklike features allow for the determination of the transition temperature T* that increases as Mn substitution increases. Here, a temperature-composition (T–x) phase diagram is constructed, revealing a half-dome of superconductivity with the magnetic transition temperature T* appearing near 26 K for x ~ 0.017 and rising slowly up to 33 K for x ~ 0.036. In addition to the creation of the T–x phase diagram for CaK(Fe 1–x Mn x ) 4 As 4 , specific-heat data are used to track the jump in specific heat at T c ; the CaK(Fe 1–x Mn x ) 4 As 4 data do not follow the scaling of ΔC p with $T$$^{3}_{c}$ as many of the other Fe-based superconducting systems do. These data suggest that, as magnetic pair breaking is present, the jump in C p for a given T c is reduced. Elastoresistivity coefficients 2m 66 and m 11 – m 12 as a function of temperature are also measured. 2m 66 and m 11 – m 12 are qualitatively similar to CaK(Fe 1–x Ni x ) 4 As 4 . This may indicate that the magnetic order in Mn-substituted system may be still the same as CaK(Fe 1–x Mn x ) 4 As 4 . Superconductivity of CaK(Fe 1–x Mn x ) 4 As 4 is also studied as a function of magnetic field. A clear change in H' c2 (T)/T c , where H' c2 (T) is dH' c2 (T)/dT, at x ~ 0.015 is observed and probably is related to change of the Fermi surface due to magnetic order. Coherence lengths and the London penetration depths are also calculated based on H c1 and H c2 data. Coherence lengths as the function of x also show the changes near x = 0.015, again consistent with Fermi-surface changes associated with the magnetic ordering seen for higher-x values.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2020

The C‐Terminal Domain of α‐Synuclein Confers Steric Stabilization on Synaptic Vesicle‐Like Surfaces

Abstract While α‐synuclein, an intrinsically disordered protein linked to Parkinson's disease, has been shown to associate with membrane organelles, its overall cellular function remains nebulous. α‐Synuclein binds to membranes through its amino‐terminal domain (first ≈100 residues), but there is no consensus on the biophysical function of the carboxyl‐terminal domain (last ≈40 residues) due, in part, to its lack of strong interaction partners and persisting intrinsic disorder even when membrane bound. Here, by directly applying force on α‐synuclein bound to spherical nanoparticle‐supported lipid bilayers (SSLBs) and tracking higher‐order structural changes through small‐angle X‐ray scattering, strong evidence is presented that α‐synuclein sterically stabilizes membrane surfaces through its carboxyl‐terminal domain. Full‐length α‐synuclein dramatically increases the critical osmotic pressure at which SSLBs cluster ( P C ≈ 1.3 × 10 5 Pa) compared to α‐synuclein without the carboxyl‐terminal domain ( P C ≈ 1.9 × 10 4 Pa) at physiological salt and temperature conditions. This clustering of α‐synuclein‐bound SSLBs is shown to be reversible and sensitive to monovalent/divalent salt, both features of grafted polyelectrolyte‐mediated steric stabilization. In elucidating the biophysical function of α‐synuclein in the framework of polymer science, it is demonstrated that the carboxyl‐terminal domain can potentially utilize its persisting intrinsic disorder to functionalize membrane surfaces.

Chung, Peter J.↗

DOE OSTI2021

Crucial roles of eastward propagating environments in the summer MCS initiation over the U.S. Great Plains

Mesoscale convective systems (MCSs) frequently occur over the U.S. Great Plains during summer. An analysis using self-organizing map is conducted to identify four types of summer MCS initiation environments during 2004-2017. The first two types feature favorable large-scale environments at both upper and low levels, while Type-3 has favorable lower-level and surface conditions but unfavorable upper-level circulation, and Type-4 features the most unfavorable large-scale environments for MCS initiation. Despite the unfavorable large-scale environment, the convection-centered environments in Type-4 are favorable for MCS initiation and similar to the first two types, suggesting a role of sub-synoptic disturbances as an MCS precursor. All four types of the MCS initiation delineate a clear eastward propagating feature in many fields, such as upper-level potential vorticity/geopotential height, surface pressure and surface equivalent potential temperature, upstream up to 25°-longitude west of and ~36 hours before the MCS initiation. The propagating environments and local, non-propagating low-level moisture are found to be important in MCS initiation at the foothill of the Rocky Mountains, but over the central Great Plains, it is the coupling of dynamical and moisture anomalies associated with propagating waves that results in the MCS initiation. By tracking MCSs and mid-tropospheric perturbations (MPs), a type of sub-synoptic disturbances with Rocky Mountains origin, ~30% of MPs is associated with MCS initiation, mostly in Type-4. Although MPs are related to a small fraction of MCS initiation, MCSs that are associated with MPs tend to produce more rainfall in a larger area with a stronger convective intensity, suggesting MPs to be a source of intense MCSs in summer.

Song, Fengfei↗