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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 577 records · Page 32
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Leveraging the Polymer Glass Transition to Access Thermally Switchable Shear Jamming Suspensions

Suspensions of polymeric nano-and microparticles are fascinating stress-responsive material systems that, depending on their composition, can display a diverse range of flow properties under shear, such as drastic thinning, thickening, and even jamming (reversible solidification driven by shear). However, investigations to date have almost exclusively focused on nonresponsive particles, which do not allow in situ tuning of the flow properties. Polymeric materials possess rich phase transitions that can be directly tuned by their chemical structures, which has enabled researchers to engineer versatile adaptive materials that can respond to targeted external stimuli. Reported herein are suspensions of (readily prepared) micrometer-sized polymeric particles with accessible glass transition temperatures (T g ) designed to thermally control their non-Newtonian rheology. The underlying mechanical stiffness and interparticle friction between particles change dramatically near T g . Capitalizing on these properties, it is shown that, in contrast to conventional systems, a dramatic and nonmonotonic change in shear thickening occurs as the suspensions transition through the particles' T g . This straightforward strategy enables the in situ turning on (or off) of the system's ability to shear jam by varying the temperature relative to T g and lays the groundwork for other types of stimuli-responsive jamming systems through polymer chemistry.

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

Functional and transcriptional characterization of complex neuronal co-cultures

Brain-on-a-chip systems are designed to simulate brain activity using traditional in vitro cell culture on an engineered platform. It is a noninvasive tool to screen new drugs, evaluate toxicants, and elucidate disease mechanisms. However, successful recapitulation of brain function on these systems is dependent on the complexity of the cell culture. In this study, we increased cellular complexity of traditional (simple) neuronal cultures by co-culturing with astrocytes and oligodendrocyte precursor cells (complex culture). We evaluated and compared neuronal activity (e.g., network formation and maturation), cellular composition in long-term culture, and the transcriptome of the two cultures. Compared to simple cultures, neurons from complex co-cultures exhibited earlier synapse and network development and maturation, which was supported by localized synaptophysin expression, up-regulation of genes involved in mature neuronal processes, and synchronized neural network activity. Also, mature oligodendrocytes and reactive astrocytes were only detected in complex cultures upon transcriptomic analysis of age-matched cultures. Functionally, the GABA antagonist bicuculline had a greater influence on bursting activity in complex versus simple cultures. Collectively, the cellular complexity of brain-on-a-chip systems intrinsically develops cell type-specific phenotypes relevant to the brain while accelerating the maturation of neuronal networks, important features underdeveloped in traditional cultures.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Oregon Roadway CSZ Liquefaction and Landslide Impact Screening Analysis

The roadway transportation routes and the surrounding environments in Oregon will be subject to ground acceleration and potential associated deformation due to the propagation of waves of energy during a Cascadia Subduction Zone (CSZ) earthquake. Linear features such as highways may be subject to partial or complete disruption of their function resulting from ground deformations at and along the roadway. A potential source of these disruptions associated with a CSZ event are landslides and liquefaction in the soils along and beneath the highways and local roadways. The construction of the Oregon roadway system and urban development have occurred largely along the banks of the rivers—those along the Pacific coast, and along the valleys throughout the Oregon Coast Range and Cascade Mountains. These locations also represent areas where landslides and liquefaction have occurred historically, or may potentially occur in the future, presenting a significant vulnerability for the roadway system and dependent post-CSZ earthquake emergency response and recovery effort. Many of the Oregon areas with landslide- and liquefaction-prone soils have the potential to impact roadway transportation routes after a major earthquake causing delays in establishing routes to transport emergency response personnel and resources to impacted areas and communities. This report presents methods used to project the impacts that CSZ earthquake-induced landslides and liquefaction may have on roadways across Oregon. First, this report presents an approach for estimating the risk of landslides to Oregon roadways, and determining approximate reopening times. Second, this report presents a similar approach for estimating the risk of liquefaction-induced ground displacements to roadway pavements, also resulting in approximate reopening times for roadway segments. The outcomes of these two ground failure analyses serve as inputs to a broader analysis of CSZ earthquake impacts to Oregon’s surface transportation system and its ability to support post-disaster response and recovery activities, as part of the Oregon Transportation Systems Regional Resiliency Assessment Program project (CISA 2021).

58 GEOSCIENCES↗
NASA NTRS2000

ASTROCULTURE (TM) root metabolism and cytochemical analysis

Physiology of the root system is dependent upon oxygen availability and tissue respiration. During hypoxia nutrient and water acquisition may be inhibited, thus affecting the overall biochemical and physiological status of the plant. For the Astroculture (TM) plant growth hardware, the availability of oxygen in the root zone was measured by examining the changes in alcohol dehydrogenase (ADH) activity within the root tissue. ADH activity is a sensitive biochemical indicator of hypoxic conditions in plants and was measured in both spaceflight and control roots. In addition to the biochemical enzyme assays, localization of ADH in the root tissue was examined cytochemically. The results of these analyses showed that ADH activity increased significantly as a result of spaceflight exposure. Enzyme activity increased 248% to 304% in dwarf wheat when compared with the ground controls and Brassica showed increases between 334% and 579% when compared with day zero controls. Cytochemical staining revealed no differences in ADH tissue localization in any of the dwarf wheat treatments. These results show the importance of considering root system oxygenation in designing and building nutrient delivery hardware for spaceflight plant cultivation and confirm previous reports of an ADH response associated with spaceflight exposure.

Flight Experiment↗
DOE OSTI2020

Austin Sustainable and Holistic Integration of Energy Storage and Solar PV [Austin SHINES]. Final Report, Version 2

The Austin SHINES project and solution is a software management platform, for an electric grid with a high penetration of dispersed photovoltaic (PV) solar generation sites, which maintains the traditional power quality and reliability associated with grid service. This project developed and deployed the platform as a Distributed Energy Resource Management System (DERMS), engaging multiple advanced controls, to evaluate operation and optimization of a fleet of diverse DER assets, installed at several locations among Austin Energy’s customers and distribution system. The project also produced a methodology to create a replicable DERMS template, adaptable to other regions and market structures. Last, Austin SHINES aimed to demonstrate the solution’s methodology would enable the DER grid ecosystem to serve load at a technical cost (System Levelized Cost of Electricity, or System LCOE) of less than the U.S. Department of Energy SHINES program metric of $0.14/kWh, in a defined boundary, while enabling a high penetration of distributed PV. Research was categorized in 6 reports (Final Deliverables = FD) listed below, with titles and descriptions indicating which area of understanding was investigated: FD-1: System Levelized Cost of Electricity (System LCOE) Methodology The creation and use of the System LCOE to Serve Load metric that encompasses the holistic, system-level costs and benefits of all resources, and enables them to be evaluated based on their ability to support an efficient and low-cost integrated grid ecosystem. FD-2: Software Platform Product Description The creation of new DER control methodologies deployable within a utility-grade software platform that enable DER's to maximize their benefit within a grid, that is capable of serving load enabling a high penetration of distributed PV generation. FD-3: Optimal Design Methodology Optimal design methodologies for individual DER installations that enable utilities to determine the optimal combinations and sizing for individual DER sites. FD-4: Austin SHINES Ownership and Operation Models for DER System Performance A comparison of multiple DER aggregation and ownership methodologies including direct utility control, third-party aggregator, and autonomous. FD-5: Economic Modeling & Optimization A comparison of multiple DER technology mixes and configurations within the distribution system, providing insight into an optimal blend of technologies that best enable the distribution system to serve load at the lowest cost at high penetrations of solar. FD-6: Fielded Assets Deployed DER assets within the Austin Energy SHINES circuits. Austin SHINES provided an opening for state-of-the-art technology products to be deployed, providing a rich opportunity for improving how each of the products perform as stand-alone products, and in concert with other complementary products. The Austin SHINES project comprised of two key metrics for System LCOE: SystemLCOE_SHINES<$0.14/kWh Modeled ΔSystemLCOE_SHINES/ΔSystemLCOE_Base≥20% at same solar penetration The System LCOE calculation uses the costs of the utility-owned infrastructure as it exists today, the cost of the DERs that exist in the system today, and the cost of the purchase of energy from ERCOT wholesale markets over the course of the calendar year. All costs are on an annualized basis. The capital and operating costs are derived from the rate case, which produces a yearly cost. The net cost of energy and services imported to the system is integrated over the test year, as is the load served and solar penetration. The first metric was easily achieved by every scenario considered. The goal was set when the Department of Energy’s SHINES Funding Opportunity Announcement was written in 2015 and was a more difficult target at the time. Due mostly to rapidly declining costs for DERs and the significant decrease in the Electric Reliability Council of Texas (ERCOT) energy market prices, which results in lower net cost of energy purchases, the System LCOE is well below this target for all scenarios considered. A fleet of DERs can assume different mixtures, each of which serves the load at a different LCOE. The optimal mixture of DERs serves load at the smallest System LCOE. The second metric (hereinafter %delta metric) asks that the holistic DERMS controls reduce the incremental cost above the baseline of going to a high solar penetration future by at least 20% as compared to the case of a DER deployment with no sophisticated controls (autonomous). Many comparison sets were created throughout this project. Physical technology was installed for informing utility engineering and testing several types of operational control schemes, through the DERMS. The types of operational control which were compared for valuation of the System LCOE Metric were: Holistic control = using the full suite of the DERMS platform to decide and optimize how/why the systems operate depending on weather, market, and reliability signal input. Autonomous control = a local mode at the asset site, wherein a schedule operates the asset, with visibility into performance only No control = the baseline for comparing value against the other two types of control The types of ownership control included: Direct Utility control = the utility dispatches a signal to each asset Third-Party Aggregator = a third party aggregates a fleet of assets and the utility dispatches one signal for all Autonomous = a local mode is set for operation at the asset site, wherein a schedule operates the asset, with visibility into performance only The types of control methodologies deployable within a utility-grade software platform included: Utility Peak Load Reduction = Lower transmission cost obligation Day-Ahead Energy Arbitrage = Realize economic value through price differential Real-Time Price Dispatch = Realize economic value from real-time price spikes Voltage support = Reduce losses and increase solar generation Distribution Congestion Management = Increase local grid reliability Demand Charge Reduction = Lower customer bills and realize system benefit The fielded assets deployed for the project were: Utility Scale Kingsbery Energy Storage System: 1.5 MW / 3 MWh Li-Ion battery storage Mueller Energy Storage System: 1.75 MW / 3.2 MWh Li-Ion battery storage, 7 Energy Storage Units (250 kW each) La Loma Community Solar: 2.6 MW Commercial Scale Aggregated storage installations at 3 sites, with existing solar (300+ kW): One 18 kW / 36 kWh Li-Ion battery storage Two 72 kW / 144 kWh Li-Ion battery storage Residential Scale Aggregated storage installations: -Six stationary battery storage systems (10 kWh each) at homes with existing solar -One Electric Vehicle installed as Vehicle-to-Grid (V2G) Utility-Controlled Solar via Smart Inverters at 12 homes Autonomously-Controlled Smart Inverters at 6 homes Over the course of the project, Austin SHINES undertook installing more than 3 MW of distributed battery energy storage, smart PV inverters, a DER control platform, and other enabling technologies utilizing customer and utility locations and aggregation models. All of these resources were to be integrated and optimized at the utility level. DER assets and control methodologies were designed to achieve a credible pathway to a System LCOE for energy delivered to load of $0.14//kWh or less by 2020, while maximizing distributed solar generation and maintaining acceptable standards of power quality. The project also established a template for other regions to follow, to maximize the adoption of distributed solar PV in support of an economic and efficient grid. In total, the Austin SHINES project added value to the DER subject area in each layer of integration. From utility, to commercial to residential scales, the sheer hierarchy of communication and coordination was a significant accomplishment in addition to learnings from what these communications revealed was unique to each. Economically, the most effective method demonstrated was the criticality of planning phases. Contingencies and multiple projection scenarios helped guide the project to deploy optimal design as close as feasible, in real world conditions. The project and reports will serve public benefit by outlining specific areas of DER strategy and installation where many stakeholders and needs can be addressed with improved efficiency. Overall, communities and utilities should use the results to guide the increasing options available for powering the grid with DER, renewables, and carbon considerate energy.

14 SOLAR ENERGY↗
NASA NTRS2025

Limitations and Feasibility of Mini X-Ray Devices in Space Environments

LIMITATIONS AND FEASIBILITY OF MINI X-RAY DEVICES IN SPACE ENVIRONMENTS As space exploration advances toward long-duration missions, reliable medical diagnostic tools become increasingly critical. The miniature x-ray (XR) technology demonstrations by the Exploration Medical Capability (ExMC) and the Exploration Medical Integrated Product Team (XMIPT) aim to assess the feasibility and utility of miniature XR devices in spaceflight. This abstract explores the limitations of current miniature XR systems, the challenges of training crew members, the potential role of clinical decision support systems (CDSS), and the feasibility of ground-based image interpretation. We also propose the integration of miniature XR into other ExMC efforts aimed at identifying the capabilities and resources needed for future exploration class missions. One of the primary challenges with miniature XR devices is the ability to achieve specific anatomical views, particularly in the confined and weightless conditions of a spacecraft. Operators may struggle to acquire diagnostic-quality images when space is limited for proper patient positioning and the volume of the imaging device. Since space radiation and detector limitations may further impact image quality, the flexibility of the operating procedures of these devices will be critical for their success in space applications. CHALLENGES IN TRAINING CREW TO OPERATE IMAGING DEVICES Training in the skills necessary to acquire diagnostic-quality scans may be a barrier for non-clinician crewmembers. The curriculum developed for crew medical officers (CMOs) will require simplification and adaptation to fit into the highly truncated pre-flight training period. Therefore, hands-on familiarization and simulation, both pre-flight and just-in-time training during missions, will be crucial to ensuring the crew can operate the devices in real-life situations. The ability to adjust acquisition parameters must be simplified or made automatic through exam selections on equipment user interfaces, and subject and operator positioning should be assisted with laser guidance and pictorial guides. POTENTIAL FOR CDSS OR ARTIFICIAL INTELLIGENCE (AI)-ASSISTED CDSS CDSS and AI-assisted CDSS offer significant promise in assisting crew members with limited medical training. These systems could provide real-time feedback on image quality and interpretation, helping to mitigate the risks of human error during space missions. Integrating procedural guidance tools, such as virtual and augmented reality, will support crewmembers in accurately positioning patients and obtaining high-quality images. However, the success of such systems will depend on the development of robust training datasets, integration with spaceflight-rated hardware, and the medical decision-making capabilities of operators. FEASIBILITY OF GROUND INTERPRETATION AND DATA TRANSMISSION Reliance on ground-based interpretation may prove difficult for acute care during exploration class-missions due to delays in transmission with increasing distance from Earth or complete communication blackout periods. In such instances where immediate interpretation for clinical intervention is required, crew must be able to interpret the images independently or utilize AI-based assistance to do so. File sizes for XR exams can also be large if numerous images are acquired and bandwidth constraints may limit data transmissions for both radiography and ultrasound exams. FUTURE WORK AND INTEGRATION INTO THE EVIDENCE LIBRARY Future work proposes integrating miniature XR devices into NASA’s Evidence Library to address medical conditions identified as significant contributors to crew morbidity and mortality. The possibility of combining miniature XR with other imaging modalities, such as ultrasound devices, is also under investigation. In conclusion, while miniature XR technology holds potential for extraterrestrial medical systems, there are significant challenges to overcome. Training, integration of AI tools, dedicated exam protocols for microgravity, and improved data transmission systems will be key to realizing the full benefits of miniature XR technology in space.

A M Nelson↗
DOE OSTI2021

Pulsar Based Timing for Grid Synchronization

Existing synchronization systems in the power grid, such as the global positioning system, are susceptible to temporary or permanent failures due to various unpredictable and uncontrollable factors such as cyber-attack and electromagnetic interferences, thus affecting the accuracy and reliability of generated timing signal. In this article, a pulsar astronomy-based timing system is proposed to provide an alternative synchronization signal. Further, this clock will offer significant security improvements to power grid applications, such as a wide-area monitoring system, which depends on a precise timing signal. The hardware and software frameworks are described in detail. First, a high-speed sampling hardware platform is designed to collect signals from radio telescopes. Then a periodic pulse extraction method with three steps is proposed to process the pulsar signal, including polyphase filterbanks, incoherent de-dispersion, and sliding window folding. Lastly, three experiments are conducted to verify the effectiveness of the frameworks. The generated pulsar timing pulse is presented, and the factors affecting its accuracy are also discussed. The analysis results demonstrate that the pulsar signals can provide high-accurate timing pulses for grid synchronization.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2025

Uncertainty-Guided Prediction Horizon of Phase-Resolved Ocean Wave Forecasting Under Data Sparsity: Experimental and Numerical Evaluation

Accurate short-term wave forecasting is critical for the safe and efficient operation of marine structures that rely on real-time, phase-resolved ocean wave information for control and monitoring purposes (e.g., digital twins). These systems often depend on environmental sensors (e.g., waverider buoys, wave-sensing LIDAR). Challenges arise when upstream sensor data are missing, sparse, or phase-shifted due to drift. This study investigates the performance of two machine learning models, time-series dense encoder (TiDE) and long short-term memory (LSTM), for forecasting phase-resolved ocean surface elevations under varying degrees of data degradation. We introduce the τ-trimming algorithm, which adapts the prediction horizon based on uncertainty thresholds derived from historical forecasts. Numerical wave tank (NWT) and wave basin experiments are used to benchmark model performance under short- and long-term data masking, spatially coarse sensor grids, and upstream phase shifts. Results show under a 50% probability of upstream data loss, the τ-trimmed TiDE model achieves a 46% reduction in error at the most upstream target, compared to 22% for LSTM. Furthermore, phase misalignment in upstream data introduces a near-linear increase in forecast error. Under moderate model settings, a ±3 s misalignment increases the mean absolute error by approximately 0.5 m, while the same error is accumulated at ±4 s using the more conservative approach. These findings inform the design of resilient, uncertainty-aware wave forecasting systems suited for realistic offshore sensing environments.

42 ENGINEERING↗
DOE OSTI2022

The Role of Groundwater Withdrawals on River Regulation: Example From the Columbia River Basin

The Columbia River Basin (CRB) is heavily regulated by more than 250 dams on its river system while depending significantly on groundwater withdrawals in certain sub-basins. Neglecting groundwater withdrawals in hydrologic models of the basin could result in inaccurate predictions of its water budget and thus mislead water management decisions in the basin. This work aims to understand the impacts of groundwater pumping on the spatiotemporal patterns of modeling regulated streamflow in the CRB using a modified version of the Variable Infiltration Capacity (VIC) model integrated with a water management component that accounts for groundwater withdrawals, irrigation demands, and reservoir operation (VIC-GIRR). The VIC-GIRR simulations showed that considering additional groundwater withdrawals would alleviate the stress of irrigation water deficit in the Snake River Basin with an average reduction of 10 km 3 /year. Such a reduction in water deficit resulted in slight streamflow increase over the CRB with maximum increase up to 40% during dry period in certain locations. We also note that the implementation of groundwater withdrawal does not, however, improve the overall model performance in long-term averaged streamflow and storage predictions. Our results highlight the efforts needed to examine additional important processes in representing the interactions between water withdrawals and reservoir operations. Such efforts will aid in better simulation of multi-reservoir system and improve effectiveness for agricultural productivity, power generation, flood control, and navigation purposes.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Disjunctive optimization model and algorithm for long-term capacity expansion planning of reliable power generation systems

This paper proposes a new optimization model and algorithm for long-term capacity expansion planning of reliable power generation systems. The model optimizes both investment decisions (e.g., size, location, and time to install, retire and decommission facilities) and operation decisions (e.g., on/off status, operating capacity, and expected power output). It is also able to optimize reserve systems (or backup systems), as well as the main systems, to improve power systems reliability. An impact of operational strategies of generators (i.e., participating in electricity production vs. remaining as idle units during operation) on power systems reliability is considered. Probability of equipment failures and capacity failure states are used to rigorously estimate the power systems reliability depending on design and operation strategies. The optimization model is formulated with Generalized Disjunctive Programming (GDP), which is reformulated as a mixed-integer linear programming (MILP) model using the Hull relaxation. Two reliability-related penalties, such as downtime penalty and unmet demand penalty, are included in the objective function to maximize reliability while minimizing the total net present cost. Furthermore, a bilevel decomposition with tailored cuts is developed to reduce computational times of the multi-scale optimization model. The effectiveness of the proposed model is shown by comparing the results with the results obtained from the expansion planning models that do not explicitly consider reliability. In conclusion, we also show that the proposed bilevel decomposition is computationally efficient for solving large scale problems through 5-years and 10-years planning case studies.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
NASA NTRS1993

Modeling the data management system of Space Station Freedom with DEPEND

Some of the features and capabilities of the DEPEND simulation-based modeling tool are described. A study of a 1553B local bus subsystem of the Space Station Freedom Data Management System (SSF DMS) is used to illustrate some types of system behavior that can be important to reliability and performance evaluations of this type of spacecraft. A DEPEND model of the subsystem is used to illustrate how these types of system behavior can be modeled, and shows what kinds of engineering and design questions can be answered through the use of these modeling techniques. DEPEND's process-based simulation environment is shown to provide a flexible method for modeling complex interactions between hardware and software elements of a fault-tolerant computing system.

Olson, Daniel P.↗
DOE OSTI2020

Silica nanocluster binding rate coefficients from molecular dynamics trajectory calculations

Oxide nanoparticle growth from vapor phase precursors occurs in high temperature aerosol reactors first via the formation of nanoclusters, which are nanometer-scale condensed-phase species composed of 10 1 -10 2 atoms. The binding rate for nanoclusters, defined as the rate at which two nanoclusters collide with and stick to one another, is hence of interest in predicting nanoparticle size distribution functions in an aerosol. We have utilized molecular dynamics (MD) trajectory calculations to determine the homogeneous (equal-sized) and heterogeneous (disparate-sized) binding rate coefficients of SiO2 (silica) nanoclusters composed of 18, 144, and 333 atoms. MD trajectory calculations incorporated all-atom models of nanoclusters using a combined Born–Huggins–Mayer-Lennard-Jones potential model, which accounts for both short range interactions and electrostatic interactions. MD calculations were utilized to determine the binding probability as a function of both initial relative velocity and impact parameter; integration of the binding probability across impact parameter and relative velocity space yields the binding rate coefficient. MD trajectory calculations reveal that the most common type of encounters between nanoclusters leading to binding are grazing collisions, i.e. instances where collision would not occur without induced dipole potential influences. The resulting binding rate coefficients are found to be extremely weakly dependent on system temperature, which is in contrast to the use of rate coefficient models which are the product of a hard-sphere collision rate coefficient and a constant enhancement factor (leading to a rate coefficient proportional to the square root of temperature). Enhancement factors defined from MD trajectory calculations fall in the range of 3–9 as system temperature decreases from 1500 K to 300 K. Furthermore, such large values suggest that potential interactions need to be considered when modeling oxide nanocluster growth in the gas phase.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Electro-osmo-dialysis through nanoporous layers physically conjugated to micro-perforated ion-exchange membranes: Highly selective accumulation of trace coions

This study explores theoretically and numerically the phenomenon of counter-flow accumulation of trace coions during electro-osmo-dialysis through composite membranes containing nanoporous and perforated ion-exchange layers. The combination of charged nanopores and perforations allows electroosmosis, and ion concentration polarization appears near the ion-exchange layer. Accumulation of trace coions occurs because their advective and electromigration flow velocity components have opposite signs and are locally compensating in depletion regions where electric fields are high. This local compensation of flow components can give rise to high accumulation factors (>1000 in some cases) for trace coions at some distance from the interface between the nanoporous and ion-exchange layers. Moreover, the extent of this accumulation depends on the trace-coion diffusion coefficient. The resulting selectivity between different coions might serve as a basis for environmentally friendly separation of ionic species such as synthetic peptides or rare-earth elements. For example, a periodic process might include accumulation followed by species release into smaller volumes of solution. For both rare-earth ions and peptide-like species, the accumulation selectivity between ions with small differences in mobilities depends on system parameters such as nanoporous-layer thickness, distance between the perforations, and the zeta potential of the nanopore surface. Here, the use of optimal values of these membrane parameters may enable tuning of the electro-osmo-dialysis system for separation of specific ions. Modelling reveals that despite inhomogeneous patterns of fluid and ion flows close to the nanoporous/perforated ion-exchange interface, at relatively short distances from this interface (less than half the distance between the perforations) all the flows become practically one-dimensional (1D). Similarly, the concentration profiles of trace coions also become 1D. The flow one-dimensionality at short distances from the current-polarized interface enables a simple 1D approximation that is useful for an approximate analysis of trends in this multi-parameter system.

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

Disturbance legacies regulate coastal forest soil stability to changing salinity and inundation: A soil transplant experiment

Coastal forests worldwide are vulnerable to a dramatic transition from upland to wetland as sea-level rise accelerates and regimes of precipitation and storms change. However, the biogeochemical impacts of shifting salinity and inundation disturbance that foreshadow forest to wetland state transitions are largely unknown. This experiment used a natural salinity gradient in a tidal creek in eastern Maryland, U.S.A., to examine how soil respiration and chemistry may change under novel salinity and inundation disturbance regimes. Soil monoliths were transplanted in a reciprocal design among plots varying in seawater exposure and elevation above the creek. We monitored the monoliths’ carbon dioxide (CO 2 ) flux for two years and performed soil chemical analyses at the end of the experiment. Soil CO 2 flux was affected by changing disturbance regimes and responses were dependent upon the salinity and inundation legacies associated with each study location. Lowland soil CO 2 flux was resistant to changing salinity and inundation disturbance, with transplanted soil monolith chemistry composition in between that of its origin and destination. Conversely, upland soil CO 2 flux was sensitive to changing salinity and inundation disturbance and remained suppressed throughout the 2-year study when exposed to wetter, saline conditions. Additionally, transplanted upland soil chemistry composition was like that of its destination, rather than origin, with upland soils displaying higher pH, base saturation, and nutrient availability relative to lowland soils. Here, we hypothesize that reductions in soil respiration rates were driven by loss of soil nutrients and osmotic and redox stress on microbial communities following exposure to seawater. Together, our results suggest that disturbance legacies shape coastal forest soil responses to changing salinity and inundation disturbance regimes. However, fully understanding the dependence of system responses on disturbance legacies requires future study across a variety of systems and spatial and temporal scales.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Electrocatalytic Reduction of CO 2 to CO over Ag(110) and Cu(211) Modeled by Grand-Canonical Density Functional Theory

We report the results of modeling CO 2 reduction (CO 2 R) to CO over Ag(110) and Cu(211) surfaces at different applied potentials using grand-canonical density functional theory (GC-DFT), a method specifically designed to accurately model electrochemical systems. In addition to demonstrating GC-DFT’s ability to accurately model electrochemical processes, we also compare it with the computational hydrogen electrode (CHE) approach. GC-DFT predicts that the geometries of these reacting systems strongly depend on the applied potential and the Helmholtz free energies vary nonlinearly with the applied potential, which contradicts a central assumption of the CHE approach. The CHE approach neglects the change in the number of electrons on the electrode surface at different applied potentials, which reduces its accuracy as the potential changes from the potential of zero charge. Our results further demonstrate that the grand free energies of the reaction intermediates not only depend on the value of the applied potential but also on the metal surface type, adsorption site, and adsorbate. GC-DFT’s ability to predict the effect of the applied potential on adsorbate geometry enables it to evaluate different possible reaction mechanisms at different applied potentials. For instance, GC-DFT predicts that the first step of CO2R likely switches from proton-coupled electron transfer to sequential electron transfer and then proton transfer at more reducing potentials, a result that cannot be determined by the CHE because it assumes that all electron transfers are coupled to proton transfers and neglects the effect of the applied potential on the adsorbate geometry.

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

Dynamic Carrier Modulation via Nonlinear Acoustoelectric Transport in van der Waals Heterostructures

Dynamically manipulating carriers in van der Waals heterostructures could enable solid-state quantum simulators with tunable lattice parameters. A key requirement is the formation of deep potential wells to reliably trap excitations. Here, we report the observation of nonlinear acoustoelectric transport and dynamic carrier modulation in boron nitride-encapsulated graphene devices coupled to intense surface acoustic waves (SAWs) on LiNbO 3 substrates. SAWs generate strong acoustoelectric current densities ( J AE ), transitioning from linear to nonlinear regimes with increasing SAW intensity. In the nonlinear regime, periodic carrier (electrons, holes, or their mixtures) stripes emerge. Using counter-propagating SAWs, we create standing SAWs (SSAWs) to dynamically manipulate charge distributions without static gates. The saturation of J AE , attenuation transitions, and tunable resistance peaks confirms strong carrier localization. Finally, these results establish SAWs as a powerful tool for controlling carrier dynamics in two-dimensional (2D) materials, paving the way for the development of time-dependent quantum systems and acoustic lattices for quantum simulation.

2D materials↗
DOE OSTI2024

Cooperative control of a DNA origami force sensor

Abstract Biomolecular systems are dependent on a complex interplay of forces. Modern force spectroscopy techniques provide means of interrogating these forces, but they are not optimized for studies in constrained environments as they require attachment to micron-scale probes such as beads or cantilevers. Nanomechanical devices are a promising alternative, but this requires versatile designs that can be tuned to respond to a wide range of forces. We investigate the properties of a nanoscale force sensitive DNA origami device which is highly customizable in geometry, functionalization, and mechanical properties. The device, referred to as the NanoDyn, has a binary (open or closed) response to an applied force by undergoing a reversible structural transition. The transition force is tuned with minor alterations of 1 to 3 DNA oligonucleotides and spans tens of picoNewtons (pN). The DNA oligonucleotide design parameters also strongly influence the efficiency of resetting the initial state, with higher stability devices (≳10 pN) resetting more reliably during repeated force-loading cycles. Finally, we show the opening force is tunable in real time by adding a single DNA oligonucleotide. These results establish the potential of the NanoDyn as a versatile force sensor and provide fundamental insights into how design parameters modulate mechanical and dynamic properties.

59 BASIC BIOLOGICAL SCIENCES↗