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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 613 records · Page 34
All sourcesNASA NTRSDOE OSTI
NASA NTRS2003

Further Studies on Oceanic Biogeochemistry and Carbon Cycling

This TM consists of two chapters. Chapter I describes the development of a coupled, one-dimensional biogeochemical model using turbulence closure mixed layer (TCMLM) dynamics. The model is applied to the Sargasso Sea at the BATS (Bermuda Atlantic Time Series) site and the results are compared with a previous model study in the same region described in NASNTP-2001-209991. The use of the TCMLM contributed to some improvements in the model simulation of chlorophyll, PAR, nitrate, phosphate, and oxygen, but most importantly, the current model achieved good agreement with the data with much more realistic background eddy diffusivity. However, off-line calculations of horizontal transport of biogeochemical properties revealed that one-dimensional dynamics can only provide a limited assessment of the nutrient and carbon balances at BATS. Future studies in the BATS region will require comprehensive three-dimensional field studies, combined with three-dimensional eddy resolving numerical experiments, to adequately quantify the impact of the local and remote forcing on ecosystem dynamics and carbon cycling. Chapter II addresses the sensitivity of global sea-air CO, flux estimates to wind speed, temperature, and salinity. Sensitivity analyses of sea-air CO, flux to wind speed climatologies, gas transfer algorithms, SSS and SST were conducted for the global oceans and regional domains. Large uncertainties in the global sea-air flux are identified, primarily due to the different gas transfer algorithms used. The sensitivity of the sea-air flux to SST and SSS is similar in magnitude to the effect of using different wind climatologies. Globally, the mean ocean uptake of CO, changes by 5 to 16%, depending upon the combination of SST and SSS used.

Signorini, S. R.↗
DOE OSTI2021

Dynamic Tilting of Ferroelectric Domain Walls Caused by Optically Induced Electronic Screening

Optical excitation perturbs the balance of phenomena selecting the tilt orientation of domain walls within ferroelectric thin films. The high carrier density induced in a low-strain BaTiO3 thin film by an above-bandgap ultrafast optical pulse changes the tilt angle that 90° a/c domain walls form with respect to the substrate-film interface. The dynamics of the changes are apparent in time-resolved synchrotron x-ray scattering studies of the domain diffuse scattering. Tilting occurs at 298 K, a temperature at which the a/b and a/c domain phases coexist but is absent at 343 K in the better ordered single-phase a/c regime. Furthermore, phase coexistence at 298 K leads to increased domain-wall charge density, and thus a larger screening effect than in the single-phase regime. The screening mechanism points to new directions for the manipulation of nanoscale ferroelectricity.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Electron dynamics in extended systems within real-time time-dependent density-functional theory

Due to a beneficial balance of computational cost and accuracy, real-time time-dependent density-functional theory has emerged as a promising first-principles framework to describe electron real-time dynamics. Here we discuss recent implementations around this approach, in particular in the context of complex, extended systems. Results include an analysis of the computational cost associated with numerical propagation and when using absorbing boundary conditions. Here we extensively explore the shortcomings for describing electron–electron scattering in real time and compare to many-body perturbation theory. Modern improvements of the description of exchange and correlation are reviewed. In this work, we specifically focus on the Qb@ll code, which we have mainly used for these types of simulations over the last years, and we conclude by pointing to further progress needed going forward.

2D materials↗
NASA NTRS2017

Monitoring Land Surface Albedo and Vegetation Dynamics Using High Spatial and Temporal Resolution Synthetic Time Series from Landsat and the MODIS BRDF/NBAR/Albedo Product

Seasonal vegetation phenology can significantly alter surface albedo which in turn affects the global energy balance and the albedo warmingcooling feedbacks that impact climate change. To monitor and quantify the surface dynamics of heterogeneous landscapes, high temporal and spatial resolution synthetic time series of albedo and the enhanced vegetation index (EVI) were generated from the 500-meter Moderate Resolution Imaging Spectroradiometer (MODIS) operational Collection V006 daily BRDF (Bidirectional Reflectance Distribution Function) / NBAR (Nadir BRDF-Adjusted Reflectance) / albedo products and 30-meter Landsat 5 albedo and near-nadir reflectance data through the use of the Spatial and Temporal Adaptive Reflectance Fusion Model (STARFM). The traditional Landsat Albedo (Shuai et al., 2011) makes use of the MODIS BRDFAlbedo products (MCD43) by assigning appropriate BRDFs from coincident MODIS products to each Landsat image to generate a 30-meter Landsat albedo product for that acquisition date. The available cloud free Landsat 5 albedos (due to clouds, generated every 16 days at best) were used in conjunction with the daily MODIS albedos to determine the appropriate 30-meter albedos for the intervening daily time steps in this study. These enhanced daily 30-meter spatial resolution synthetic time series were then used to track albedo and vegetation phenology dynamics over three Ameriflux tower sites (Harvard Forest in 2007, Santa Rita in 2011 and Walker Branch in 2005). These Ameriflux sites were chosen as they are all quite nearby new towers coming on line for the National Ecological Observatory Network (NEON), and thus represent locations which will be served by spatially paired albedo measures in the near future. The availability of data from the NEON towers will greatly expand the sources of tower albedometer data available for evaluation of satellite products. At these three Ameriflux tower sites the synthetic time series of broadband shortwave albedos were evaluated using the tower albedo measurements with a Root Mean Square Error (RMSE) less than 0.013 and a bias within the range of 0.006. These synthetic time series provide much greater spatial detail than the 500 meter gridded MODIS data, especially over more heterogeneous surfaces, which improves the efforts to characterize and monitor the spatial variation across species and communities. The mean of the difference between maximum and minimum synthetic time series of albedo within the MODIS pixels over a subset of satellite data of Harvard Forest (16 kilometers by 14 kilometers) was as high as 0.2 during the snow-covered period and reduced to around 0.1 during the snow-free period. Similarly, we have used STARFM to also couple MODIS Nadir BRDF-Adjusted Reflectances (NBAR) values with Landsat 5 reflectances to generate daily synthetic times series of NBAR and thus Enhanced Vegetation Index (NBAR-EVI) at a 30-meter resolution. While normally STARFM is used with directional reflectances, the use of the view angle corrected daily MODIS NBAR values will provide more consistent time series. These synthetic times series of EVI are shown to capture seasonal vegetation dynamics with finer spatial and temporal details, especially over heterogeneous land surfaces.

Vegetation Index↗
DOE OSTI2020

Determining the diffusivity for light quarks from experiment

Charge balance functions reflect the evolution of charged pair correlations throughout the stages of pair production, dynamical diffusion, and hadronization in heavy-ion collisions. In this work, microscopic modeling of these correlations in the full collision volume shows that the balance functions are sensitive to the diffusivity of light quarks when studied as functions of relative azimuthal angle. By restricting our analysis to K + K – and $p\bar{p}$ pairs, we find that the diffusivity of light quarks, a fundamental property not currently well understood, can be constrained by experimental measurement.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRS1999

Recovery of postural equilibrium control following space flight

DSO 605 represents the first large study of balance control following spaceflight. Data collected during DSO 605 confirm the theory that postural ataxia following short duration spaceflight is of vestibular origin. We used the computerized dynamic posturography technique developed by Nashner et al. to study the role of the vestibular system in balance control in astronauts during quiet stance before and after spaceflight. Our results demonstrate unequivocally that balance control is disrupted in all astronauts immediately after return from space. The most severely affected returning crew members performed in the same way as vestibular deficient patients exposed to this test battery. We conclude that otolith mediated spatial reference provided by the terrestrial gravitational force vector is not used by the astronauts balance control systems immediately after spaceflight. Because the postflight ataxia appears to be mediated primarily by CNS adaptation to the altered vestibular inputs caused by loss of gravitational stimulation, we believe that intermittent periods of exposure to artificial gravity may provide an effective in-flight countermeasure. Specifically, we propose that in-flight centrifugation will allow crew members to retain their terrestrial sensory-motor adapted states while simultaneously developing microgravity adapted states. The dual-adapted astronaut should be able to make the transition from microgravity to unit gravity with minimal sensory-motor effects. We have begun a ground based program aimed at developing short arm centrifuge prescriptions designed to optimize adaptation to altered gravitational environments. Results from these experiments are expected to lead directly to in-flight evaluation of the proposed centrifuge countermeasure. Because our computerized dynamic posturography system was able to (1) quantify the postflight postural ataxia reported by crew members and observed by flight surgeons and scientists, (2) track the recovery of normal (preflight) balance control, (3) differentiate between rookie and veteran subjects, and (4) provide normative and clinical databases for comparison, and because our study successfully characterized postflight balance control recovery in a large cross-section of Shuttle crew members, we recommend that this system and protocol be adopted as a standard dependent measure for evaluating the efficacy of countermeasures and/or evaluating the postflight effects of changing mission durations or activities.

Paloski, William H.↗
DOE OSTI2021

Transmission-and-Distribution Dynamic Co-simulation Framework for Distributed Energy Resource Frequency Response

The rapid deployment of distributed energy resources (DERs) in distribution networks has made it challenging to balance the transmission system and stabilize frequency. DERs have the ability to provide frequency regulation services; however, existing frequency dynamic simulation tools - which were developed mainly for the transmission system - lack the capability to simulate distribution network dynamics with high penetrations of DERs. Although electromagnetic transient simulation tools can simulate distribution network dynamics, the computation efficiency limits their use for large-scale transmission-and-distribution (T&D) co-simulation. This paper presents an efficient open-source T&D dynamic co-simulation framework for DER frequency response based on the HELICS platform and off-the-shelf T&D simulators. The challenge of synchronizing the simulation time between the transmission network and the DERs in the distribution network is solved through the detailed modeling of DERs in frequency dynamic models while DER power flow models are also preserved in the distribution networks, thereby respecting local voltage constraints when dispatching DER power for frequency response. DER frequency response (primary and secondary) is simulated in case studies to validate the proposed framework. Last, the accuracy of the proposed co-simulation model is benchmarked, and a large T&D system simulation (2k transmission and 1M distribution nodes) is presented to demonstrate the efficiency and effectiveness of the overall framework.

24 POWER TRANSMISSION AND DISTRIBUTION↗
NASA NTRS2001

The Interaction Between Dynamics and Chemistry of Ozone in the Set-up Phase of the Northern Hemisphere Polar Vortex

The morphology and evolution of the stratospheric ozone (O3) distribution at high latitudes in the Northern Hemisphere (NH) are examined for the late summer and fall seasons of 1999. This time period sets the O3 initial condition for the SOLVE/THESEO field mission performed during winter 1999-2000. In situ and satellite data are used along with a three-dimensional model of chemistry and transport (CTM) to determine the key processes that control the distribution of O3 in the lower-to-middle stratosphere. O3 in the vortex at the beginning of the winter season is found to be nearly constant from 500 to above 800 K with a value at 3 ppmv +/- approx. 10%. Values outside the vortex are up to a factor of 2 higher and increase significantly with potential temperature. The seasonal time series of data from POAM shows that relatively low O3 mixing ratios, which characterize the vortex in late fall, are already present at high latitudes at the end of summer before the vortex circulation sets up. Analysis of the CTM output shows that the minimum O3 and increase in variance in late summer are the result of: 1) stirring of polar concentric O3 gradients by nascent wave-driven transport, and 2) an acceleration of net photochemical loss with decreasing solar illumination. The segregation of low O3 mixing ratios into the vortex as the circulation strengthens through the fall suggests a possible feedback role between O3 chemistry and the vortex formation dynamics. Trajectory calculations from O3 sample points early in the fall, however, show only a weak correlation between initial O3 mixing ratio and potential vorticity later in the season consistent with order-of-magnitude calculations for the relative importance of O3 in the fall radiative balance at high latitudes. The possible connection between O3 chemistry and the dynamics of vortex formation does suggest that these feedbacks and sensitivities need to be better understood in order to make confident predictions of the recovery of NH O3.

Kawa, S. R.↗
NASA NTRS2021

Mass Balance of the Antarctic Ice Sheet 1992–2016: Reconciling Results from GRACE Gravimetry With ICESat, ERS1/2 and Envisat Altimetry

GRACE and ICESat Antarctic mass-balance differences are resolved utilizing their dependencies on corrections for changes in mass and volume of the same underlying mantle material forced by ice-loading changes. Modeled gravimetry corrections are 5.22 times altimetry corrections over East Antarctica (EA) and 4.51 times over West Antarctica (WA), with inferred mantle densities 4.75 and 4.11 g/cu. cm. Derived sensitivities (Sg, Sa) to bedrock motion enable calculation of motion (δB0) needed to equalize GRACE and ICESat mass changes during 2003–08. For EA, δB0 is −2.2 mm/a subsidence with mass matching at 150 Gt/a, inland WA is −3.5 mm/a at 66 Gt/a, and coastal WA is only −0.35 mm/a at −95 Gt/a. WA subsidence is attributed to low mantle viscosity with faster responses to post-LGM deglaciation and to ice growth during Holocene grounding-line readvance. EA subsidence is attributed to Holocene dynamic thickening. With Antarctic Peninsula loss of −26 Gt/a, the Antarctic total gain is 95 ± 25 Gt/a during 2003–08, compared to 144 ± 61 Gt/a from ERS1/2 during 1992–2001. Beginning in 2009, large increases in coastal WA dynamic losses overcame long-term EA and inland WA gains bringing Antarctica close to balance at −12 ± 64 Gt/a by 2012–16.

Antarctic glaciology↗
NASA NTRS1983

Transient responses of phosphoric acid fuel cell power plant system

An analytical and computerized study of the steady state and transient response of a phosphoric acid fuel cell (PAFC) system was completed. Parametric studies and sensitivity analyses of the PAFC system's operation were accomplished. Four non-linear dynamic models of the fuel cell stack, reformer, shift converters, and heat exchangers were developed based on nonhomogeneous non-linear partial differential equations, which include the material, component, energy balance, and electrochemical kinetic features. Due to a lack of experimental data for the dynamic response of the components only the steady state results were compared with data from other sources, indicating reasonably good agreement. A steady state simulation of the entire system was developed using, nonlinear ordinary differential equations. The finite difference method and trial-and-error procedures were used to obtain a solution. Using the model, a PAFC system, that was developed under NASA Grant, NCC3-17, was improved through the optimization of the heat exchanger network. Three types of cooling configurations for cell plates were evaluated to obtain the best current density and temperature distributions. The steady state solutions were used as the initial conditions in the dynamic model. The transient response of a simplified PAFC system, which included all of the major components, subjected to a load change was obtained. Due to the length of the computation time for the transient response calculations, analysis on a real-time computer was not possible. A simulation of the real-time calculations was developed on a batch type computer. The transient response characteristics are needed for the optimization of the design and control of the whole PAFC system. All of the models, procedures and simulations were programmed in Fortran and run on IBM 370 computers at Cleveland State University and the NASA Lewis Research Center.

Lu, Cheng-Yi↗
NASA NTRS1991

Accretion dynamics and polarized X-ray emission of magnetized neutron stars

The basic ideas of accretion onto magnetized neutron stars are outlined. These are applied to a simple model of the structure of the plasma mound sitting at the magnetic poles of such a star, in which upward diffusion of photons is balanced by their downward advection. This steady flow model of the plasma's dynamical state is used to compute the emission of polarized X-raysfrom the optically thick, birefringent medium. The linear polarization of the continuum radiation emerging from the quasi-static mound is found to be as much as 40 percent at some rotation phases, but is insensitive to the geometry of the accretion flow. The role of the accretion shock, whose detailed polarimetric and spectral characteristics have yet to be calculated, is emphasized as the final determinant of the properties of the emerging X-rays. Some results describing the fully time dependent dynamics of the flow are also presented. In particular, steady flow onto a neutron star is shown to exhibit formation of 'photon bubbles', regions of greatly reduced plasma density filled with radiation which form and rise on millisecond time scale. The possible role of these complex structures in the flow for the formation of the emergent spectrum is briefly outlined.

Arons, Jonathan↗
NASA NTRS2006

Dynamics of Orbital Masses in an Unbalanced Rotor

Historically, orbital masses have been used as automatic balancers in rotating machines. However, in these applications, the masses are free to move and rotate with the rotor from zero to operating speeds. For gas turbine applications it is desirable for the orbital masses to be fixed and unmoving, until their release from a sudden unbalance at the operating speed, such as occurs from a blade-out event. The objective of this work is to develop the dynamical equations of motion for orbital masses on a rotating shaft. In subsequent work these equations will be incorporated into a rotor structural dynamics computer code and the feasibility of attenuating rotor unbalance response with orbital masses will be investigated.

Gallardo, Vicente↗
NASA NTRS2019

Influence of Strain-Gage Balance Characteristics on the Precision Error of the Drag Coefficient

Improvements and results of a new method are presented that computes a pre-test estimate of the precision error of the drag coefficient of a wind tunnel model. The error estimate is defined as the part of the drag coefficient's precision error that is primarily associated with the precision error of the angle of attack measurement and physical characteristics of the chosen strain-gage balance. The method indirectly describes the precision error of the angle of attack measurement by using an assumed balance gage output variation of one microV/V. The physical characteristics of the balance, on the other hand, are described by partial derivatives of the axial and normal forces with respect to the strain-gage outputs. These derivatives can directly be obtained from the data reduction matrix of the balance. The precision error estimate itself is calculated by applying a simple explicit equation that uses the model reference area, the dynamic pressure, the angle of attack, the coefficients of the linear terms of the data reduction matrix, and the electrical output variation of one microvolt per volt as input. Precision errors at constant angle of attack may be visualized as contour plots by plotting them, for example, versus the Mach number and the total pressure. Characteristics of NASA's MC60E balance are used in combination with the reference area of a generic wind tunnel model in order to demonstrate that error estimates are independent of both the balance load format and the units chosen for the description of balance loads, model reference area, and the dynamic pressure. Finally, experimental data from a wind tunnel test of the Ames Check Standard Model in the NASA Ames 11-foot Transonic Wind Tunnel illustrates the application of the method to real-world test data.

precision error↗
DOE OSTI2021

New Capability at ORNL: High Precision Uranium Titration

Destructive analytical measurements establish a nuclear facility’s nuclear material inventory and inventory differences for Nuclear Material Accountancy and Control. A nuclear laboratory’s ability to perform accurate high-precision analytical measurements is key for tracking large inventories within a facility’s material balance areas and during production to track material movement through dynamic processes. For uranium, these measurements are made by using several established high-precision measurement protocols. These include isotope dilution mass spectrometry, gravimetry, and potentiometric titrations. Whatever measurement technique a nuclear lab chooses to use, reference materials (RMs) with certified attributes and accompanying uncertainties are used to calibrate measurement systems, and are the cornerstone for accurate results. In addition to calibration, RMs provide for metrological traceability, are used for method development and validation, and thus provide critical evaluations of the appropriateness and performance of analytical processes used. Evaluations may include validation that a method is fit-for-purpose, quantification of systematic and random biases, and the evaluation of long-term and short-term performance metrics. High-precision measurement techniques require that measured attributes be certified to a high degree of precision in the RMs used—ultimately, to a higher degree than that of the measurement technique itself. The US authority on the production of special nuclear material Certified Reference Materials is the NBL Program Office (NBLPO), formally known as New Brunswick Laboratory (NBL). The NBLPO is responsible for the sales and distribution of existing NBL certified reference materials (CRMs) and for the production of the next generation of nuclear RMs. To accomplish its mission, NBLPO is establishing key base capabilities within the DOE laboratory complex that formerly existed at the NBL laboratory. The Nuclear Analytical Chemistry (NAC) section within the Chemical Sciences Division (CSD) at Oak Ridge National Laboratory (ORNL) is currently working with NBLPO to set up laboratory and measurement capabilities to provide measurements and capabilities for production and/or recertification of existing and future CRMs for uranium assay. The NBL-developed high-precision titration (HPT) method is a critically-evaluated, extremely precise and accurate primary method utilized for the determination of uranium content in a variety of uranium materials. The HPT method, combined with detailed balance weighing protocols, provides for an analytical methodology that is unsurpassed in precision and one in which all sources of error have been evaluated, a requirement of CRM certification. HPT capability within the United States was lost with the closure of the labs at NBL. The NAC has been collaborating with NBLPO to stand up and demonstrate the capability to perform uranium assay via HPT at ORNL. HPT can produce results with an expanded uncertainty of approximately 0.01% for pure uranium compounds, with typical precisions of <0.006%. The major tasks required to stand up the method at ORNL were the refurbishment of a dedicated lab and equipment setup, procedure development, analyst training, establishing method-specific quality assurance, and qualification of an analyst to perform the method. This report summarizes these tasks, outlines the documents drafted, and gives the outcome of the qualification titrations.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
NASA NTRS2015

NASA's Functional Task Test: Providing Information for an Integrated Countermeasure System

Exposure to the microgravity conditions of spaceflight causes astronauts to experience alterations in multiple physiological systems. These physiological changes include sensorimotor disturbances, cardiovascular deconditioning, and loss of muscle mass and strength. Some or all of these changes might affect the ability of crewmembers to perform critical mission tasks immediately after landing on a planetary surface. The goals of the Functional Task Test (FTT) study were to determine the effects of spaceflight on functional tests that are representative of critical exploration mission tasks and to identify the key physiological factors that contribute to decrements in performance. The FTT was comprised of seven functional tests and a corresponding set of interdisciplinary physiological measures targeting the sensorimotor, cardiovascular and muscular changes associated with exposure to spaceflight. Both Shuttle and ISS crewmembers participated in this study. Additionally, we conducted a supporting study using the FTT protocol on subjects before and after 70 days of 6 head-down bed rest. The bed rest analog allowed us to investigate the impact of body unloading in isolation on both functional tasks and on the underlying physiological factors that lead to decrements in performance, and then to compare them with the results obtained in our spaceflight study. Spaceflight data were collected on three sessions before flight, on landing day (Shuttle only) and 1, 6 and 30 days after landing. Bed rest subjects were tested three times before bed rest and immediately after getting up from bed rest as well as 1, 6, and 12 days after reambulation. We have shown that for Shuttle, ISS and bed rest subjects, functional tasks requiring a greater demand for dynamic control of postural equilibrium (i.e. fall recovery, seat egress/obstacle avoidance during walking, object translation, jump down) showed the greatest decrement in performance. Functional tests with reduced requirements for postural stability (i.e. hatch opening, ladder climb, manual manipulation of objects and tool use) showed little reduction in performance. These changes in functional performance were paralleled by similar decrements in sensorimotor tests designed to specifically assess postural equilibrium and dynamic gait control. Bed rest subjects experienced similar deficits both in functional tests with balance challenges and in sensorimotor tests designed to evaluate postural and gait control as spaceflight subjects indicating that body support unloading experienced during spaceflight plays a central role in post-flight alteration of functional task performance. To determine how differences in body-support loading experienced during in-flight treadmill exercise affect postflight functional performance, the loading history for each subject during in-flight treadmill (T2) exercise was correlated with postflight measures of performance. ISS crewmembers who walked on the treadmill with higher pull-down loads had enhanced post-flight performance on tests requiring mobility. Taken together the spaceflight and bed rest data point to the importance of supplementing inflight exercise countermeasures with balance and sensorimotor adaptability training. These data also support the notion that inflight treadmill exercise performed with higher body loading provides sensorimotor benefits leading to improved performance on functional tasks that require dynamic postural stability and mobility.

Bloomberg, J. J.↗
NASA NTRS2016

A New Tropical Cyclone Dynamic Initialization Technique Using High Temporal and Spatial Density Atmospheric Motion Vectors and Airborne Field Campaign Data

Background: Initialization of tropical cyclones in numerical weather prediction (NWP) systems is a great challenge: Mass-wind field balance; Secondary circulation and heating; Asymmetries. There can be large adjustments in structure and intensity in the first 24 hours if the initial vortex is not in balance: Spurious gravity waves; Spin-up (model and physics). Existing mesoscale NWP model TC (Tropical Cyclone) initialization strategies: Bogus vortex, cold start from global analyses; 3DVAR or 4DVAR, possibly with synthetic observations; EnKF (Ensemble Kalman Filter); Dynamic initialization. Dynamic initialization allows vortex to have improved balance and physics spin-up at the initial time (e.g., Hendricks et al. 2013, 2011; Nguyen and Chen 2011; Fiorino and Warner 1981; Hoke and Anthes 1976). Himawari-8 geostationary satellite has capability of continuous imagery (10-minutes) over the full disk: New GOES-R satellites will have same capability. This will allow for unprecedented observations of tropical cyclones. However, current data assimila1on systems are not capable of ingesting such high temporal observations (Atmospheric Mo1on Vectors - AMVs). Hourly AMVs are produced, and thinned to 100-kilometer spacing in the horizontal. An entirely new data assimilation concept is required to utilize these observations.

remote sensing↗
DOE OSTI2024

Molecular Dynamics Study of the Effect of Grafting Density on Ion Diffusivity in a MARTINI Coarse-Grained Strong Polyelectrolyte Brush

Because surface-grafted polyelectrolyte brushes (PEBs) are responsive to external stimuli, such as electric fields and ionic strength, PEBs are attractive for applications ranging from drug delivery to separation technologies. Essential to PEB utilization is understanding how critical parameters like grafting density (σ) impact the PEB structure and the dynamics of the PEB and counterions. To study the effect of σ on PEB and the counterion structure and dynamics, we fine-tune a coarse-grained model that retains the chemical specificity of a strong polyelectrolyte, poly[(2-(methacryloyloxy)ethyl) trimethylammonium chloride] (PMETAC), using the MARTINI force field. Using “salt-free” conditions where the counterion concentration balances the charge on the brush, we build coarse-grained (CG) molecular dynamics simulations for MARTINI PMETAC brushes (N = 150 monomers; M W = 31.2 kg/mol) at experimentally relevant values of σ = 0.05, 0.10, 0.20, and 0.40 chains/nm 2 . Using 5 μs simulations, we investigate the effects of grafting density on the PEB structure, ion dissociation dynamics, polymer mobility, and counterion diffusivity. Results show that competition between electrostatic interactions, steric hindrance, and polymer mobility controls counterion diffusivity. Finally, the interplay of these factors leads to diffusivity that depends non-monotonically on σ, with counterion diffusivity peaking at an intermediate σ = 0.10 chains/nm 2 .

36 MATERIALS SCIENCE↗
DOE OSTI2022

Evaluating power grid model hydropower feasibility with a river operations model

Production cost models (PCMs) simulate dispatch of generators across a large power grid and are used widely by planners to study the reliability of electricity supply. As energy systems transition away from the thermoelectric technologies that have traditionally balanced electricity supply and demand, hydropower and its representation in PCMs is of increasing importance. A limitation of PCMs applied to continental power grids with diverse generation portfolios is that hydropower generation is simulated without full consideration of complex river dynamics, leading to possible misrepresentation of grid flexibility and performance. In addition, data used in PCMs may reflect outdated operating policies. In this paper we propose a hydropower generation feasibility test for PCMs. The approach uses a detailed hydropower model to determine whether the hourly hydropower schedule from a PCM with simplified monthly parameterization can be attained after accounting for realistic river dynamics and operating policies, such as spill requirements and general water movement and balance through a cascade reservoir system. We perform this hydropower generation test for the ‘Big 10’ hydropower system on the Columbia River (part of the Western Interconnect of the United States), revealing 9% overestimation of available hydropower generation in a PCM solution in an average hydrologic year. Our evaluation provides insight on the cost and opportunities for better representing hydropower in PCMs.

54 ENVIRONMENTAL SCIENCES↗