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All sourcesNASA NTRSDOE OSTI
NASA NTRS1988

A parametric LQ approach to multiobjective control system design

The synthesis of a constant parameter output feedback control law of constrained structure is set in a multiple objective linear quadratic regulator (MOLQR) framework. The use of intuitive objective functions such as model-following ability and closed-loop trajectory sensitivity, allow multiple objective decision making techniques, such as the surrogate worth tradeoff method, to be applied. For the continuous-time deterministic problem with an infinite time horizon, dynamic compensators as well as static output feedback controllers can be synthesized using a descent Anderson-Moore algorithm modified to impose linear equality constraints on the feedback gains by moving in feasible directions. Results of three different examples are presented, including a unique reformulation of the sensitivity reduction problem.

Kyr, Douglas E.↗
DOE OSTI2026

Microchannel-based Membrane-less Extraction of Li from Unconventional Lithium Sources & the Separation of REE

This final report provides an overview of the Project's entire duration, covering July 1, 2021 to December 31, 2023. It primarily focuses on the achievements, technological developments, and unique challenges the team faced while working on separating and extracting Lithium from produced waters. The project's primary aim was to create an integrated, high-throughput, membrane-less, and modular microfluidic platform that could extract Lithium from unconventional sources. We have successfully met all goals and milestones envisioned in the SOPO document. The most critical primary milestones, including the Go-No-Go milestone (refer to the Gantt chart in the Appendices), were successfully accomplished. We demonstrated phase separation (>90%) and extraction (>85%) performance in the MPSE using synthetic, and representative produced water composition feed at 50 ml/min total flow through MPSE 36. We have also performed a parametric study of the MPSE operations, beyond the scope of SOPO, exploring operating conditions of current and broader interest. The extended investigation of operational parameters is concurrent with our efforts to seek further development of the MPSE technology beyond the scope of the Project. Along these lines of development, we have made efforts to be responsive to DOE calls for technological developments of other types of resources (beyond PW) for the recovery of Critical Materials and higher TRL development (beyond TRL 4). During the work on this Project, we developed and implemented three innovative technical approaches that emerged from our efforts to successfully meet the Project milestones. The innovative & original technical approaches developed and implemented in this Project are now the contributions to process engineering that could be clearly credited to the Project. First, Convergent Design Approach is a comprehensive feedforward & feedback loop of four design phases: i) design for functionality, ii) design for manufacturing, iii) design for sustainability, and iv) design for market. Next was Process Intensification. A major aim of this Project was to create an innovative phase separation & extraction microscale-based technology for Li separation – thus the words microchannel-based in the Project title. A microscale-based technology is intrinsically in the center of the Process Intensification domain as defined by its unique principles. Therefore, Process Intensification was implicitly envisioned in the Project’s SOPO. Lastly, Time Scale Analysis is a novel tool for discovering the needs and directions of Process Intensification implementations in any process technology. This Project is fully credited for developing and implementing the three novel technical approaches mentioned above. These are general contributions to process engineering that emerged from this Project. Beyond the original SOPO scope, the OSU-U.Pitt research group utilized a Convergent Design methodology, integrating first-principles mathematical modeling with experimental validation on the Minimum Development Vehicle. By creating these Digital Twins, the team rapidly assessed manufacturing iterations to support TEA analysis. This framework further enabled the development of advanced Surface Modification Techniques, where hydrophobic and oleophobic coating strategies were optimized via Digital Twin tools and validated through rigorous 100-hour longevity testing. TEA Analysis: The closing efforts of this Project were focused on the TEA analysis. TEA analysis had two primary functions: i) enabling critical assessments of design variations withing 10 the Concurrent Design Approach, thus enabling evolution of the MPSE design to reach faster- better-cheaper alternatives; and ii) to create a bridge between the accomplishments of this Project and future projects of higher TRL, beyond TRL 6 level. It is important to note that the TEA model created in the Project stirred the technological solutions for the recovery of critical materials toward a vision of a very profitable modular plant that has unique zero-waste water discharge signature. More importantly, thanks to our experimental performance data and conservative assumptions, the TEA model predicts minimal technological and investment risks. Low cost of a modular unit of a nominal capacity of [1000 tons of Li 2 CO 3 /year] positions the MPSE based technology within the reach of community investors, thus offering a paradigm shift in the development of critical technologies. The project successfully navigated two primary challenges: solvent selection and manufacturing adaptation. Restricted by the SOPO to existing literature for lithium recovery, the team identified a critical need for a "material excellence program" to develop next-generation solvents, eventually concluding with a preliminary investigation into promising Ionic Liquids (ILs). Simultaneously, COVID-19 supply chain disruptions forced a pivot from traditional manufacturing to advanced additive methods at ATAMI-OSU. By transitioning from stainless steel to 3D-printed polymer substrates, the team achieved a transformative three-order-of- magnitude reduction in manufacturing costs and compressed prototyping timelines from several months to just two days. The MPSE technology offers significant energy, environmental, and economic advantages by overcoming the traditional bottlenecks of phase-separation hardware and contactor size. Unlike conventional mixer-settlers or membrane-based systems, MPSE operates without moving parts or fouling-prone membranes, achieving robust performance even with challenging, viscous, or particulate-heavy feeds. Key performance metrics include an energy intensity reduction of 5–50x (3–40 kJ/m 3 ) compared to incumbent technologies and a dramatic reduction of processing time to under 60 seconds, which drastically reduces the physical plant footprint. These technical efficiencies translate into superior economic outcomes; for a 100 t/year Li 2 CO 3 facility, implementing MPSE is projected to nearly halve contactor CAPEX (from $\$$6.08M to $\$$3.01M) and significantly increase the project's Net Present Value (NPV), derisking new investment and enabling distributed critical-mineral processing configurations. The commercialization of MPSE technology is being spearheaded by Vigsur Dynamics Inc., which has adopted a structured, parallel approach to technical and business development since its formation in January 2026. Following extensive customer discovery and engagement with the Oregon State University accelerator, Vigsur Dynamics is working to establish a business model that transitions from pilot demonstrations to modular hardware sales, ultimately aiming for a "build-own-operate" service strategy. Current technical milestones—including 100 hours of continuous operation, superior energy efficiency, and successful 6-unit modular scale-up— provide a foundation for this transition. Backed by ongoing IP licensing and a growing network of industrial and venture advisors, the company is actively de-risking the platform to replace conventional mixer-settler systems in the critical minerals market.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Beam dynamics corrections in the measurement of the anomalous precession frequency at the Muon $g-2$ experiment at Fermilab

The Muon $g-2$ experiment at Fermilab (E989) aims to measure the anomalous magnetic moment of the muon with an accuracy of 140 ppb (parts per billions). This accuracy, obtained by adding in quadrature a statistical and a systematic contribution of comparable value (100 ppb), will allow to reduce the experimental uncertainty (from the previous E821 experiment at BNL \cite{bnl}) of a factor of 4, and represents one of the most precise tests of the Standard Model (SM) theory of elementary particles. The first result on the Run-1 dataset \cite{prl} was released on April 7, 2021, showing a very good agreement with the previous result from BNL experiment, with a slightly better uncertainty. The corresponding experimental average increases the significance of the discrepancy between the measured and Standard Model prediction of 4.2$\sigma$ \cite{white_paper}.\\ \noindent The measured quantity is the muon magnetic anomaly a$_\mu$=$\frac{g_\mu-2}{2}$ where g$_\mu$ is the gyromagnetic factor of the muon. Dirac's equation predicts g$_\mu$ = 2, while radiative corrections, dominated by the QED contribution due to an exchange of a virtual photon, causes a per-mille correction on this quantity. By including all the SM contributions, a$_\mu$ is known at 370 ppb. The E989 experiment measures $a_\mu$ injecting positive muons with momentum of 3.1 GeV/$c$ polarized longitudinally in bunches (called $fills$) with an average rate of 12 Hz, in a storage ring of 14 meters diameter. Due to the parity violation in the weak muon decay, high energy positrons produced are emitted preferably in the muon's spin direction. By counting the number of positrons with energy greater then 1.7 GeV in function of the time, the frequency precession of the muon spin is measured, that together with the measurement of the magnetic field, allows to extract $a_\mu$. The positrons are detected with 24 electromagnetic calorimeters, that measure the energy and the arrival time of the positrons, each made of 54 crystals of lead fluoride (PbF$_2$) read by silicon photomultipliers (SiPM). Together with calorimeters, two tracking detectors are used to make non-destructive measurements of the muon beam characteristic by reconstructing the muon decay position extrapolating backward the decay positrons. The knowledge of the beam motion inside the ring plays a fundamental role in the analysis of $a_{\mu}$, where the measured anomalous precession frequency $\omega_a$ must be corrected for four main beam dynamics effects. A first correction is associated with the presence of an electric field responsible of the vertical focusing on the storage ring, where vertical direction is orthogonal to the orbit and horizontal direction is along the storage ring radius. Due to the oscillations in the vertical direction, the so called vertical betatron oscillations, a second correction is necessary to account for an average angle associated with the muon motion off the ideal orbit. A third correction is caused by lost muons in the ring which have a different spin phase at the injection respect to the decay ones. Finally, due to the correlation between the vertical and horizontal beam motion of the muons and the acceptance of the calorimeter, a correction (called ``phase-acceptance") arises. In Run1, due to the presence of two damaged resistors in one electrostatic quadrupole, this correction had a prominent role. The replacement of the damaged resistors before Run2 decreased this effect by one order of magnitude, and a further reduction in Run-3 was provided by an improved orbit.\\ \noindent The work of this Thesis focuses on the beam dynamics corrections on $\omega_a$. Due to the prominent role in Run-1 a special attention has been put to the phase-acceptance correction\footnote{The effect of this correction on the E821 BNL measurement of the $g-2$ has been evaluated to be within the quoted systematic error.}. Chapter \ref{ch:anomalous_magnetic_moment} introduces the anomalous magnetic moment of the muon. Chapter \ref{ch:early_experiment} describes the history of the Muon $g-2$ experiments. Chapter \ref{ch:theory} discusses the Standard Model prediction and possible new physics scenario. Chapter \ref{ch:muon_g2_experiment} describes the E989 experiment, whose experimental technique and the apparatus are discussed focusing on the improvements needed to reach the final goal on $a_\mu$ measurement. The original work of the Thesis is discussed in the last 5 chapters. Chapter \ref{ch:experiment_technique} presents the analysis technique to extract $\omega_a$, Chapter \ref{ch:beam_dynamics} describes the beam dynamics in the E989 experiment, Chapter \ref{ch:beam_dynamics_correction} discusses the beam dynamics correction to $\omega_a$, and Chapter \ref{sec:pa_corr} focuses on the phase acceptance correction. Finally Chapter \ref{ch:run23_analysis_improvements} contains the Run-2/3 improvements which are expected to allow for an increased precision ons the beam dynamics co...

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Disentangling climate and policy uncertainties for the Colorado River post-2026 operations

Abstract Lakes Mead and Powell in the Colorado River Basin underpin water and hydropower supply for the western United States. While the policies currently regulating the basin will expire by 2026, planning remains challenging due to intertwined climate variability and policy uncertainties. Based on streamflow projections from 10 dynamically downscaled CMIP6 global climate models and unique methods that add and remove internal variability, we evaluate future conditions at Powell and Mead under existing and alternative policies. Due to projected streamflow declines, under existing policy, both reservoirs will face substantial risks (>80% likelihood) of reaching dead pool before 2060. Adopting recently proposed alternative policies reduces but doesn’t eliminate such risks. All policies also exhibit tipping points where reservoir levels can change rapidly with a slight change in streamflow. A sustainable policy may require larger reductions to further reduce the reservoirs’ dead pool risks and provide better buffers from sudden changes.

Science & Technology - Other Topics↗
DOE OSTI2022

liionpack: A Python package for simulating packs of batteries with PyBaMM

Electrification of transport and other energy intensive activities is of growing importance as it provides an underpinning method to reduce carbon emissions. With an increase in reliance on renewable sources of energy and a reduction in the use of more predictable fossil fuels in both stationary and mobile applications, energy storage will play a pivotal role and batteries are currently the most widely adopted and versatile form. Therefore, understanding how batteries work, how they degrade, and how to optimize and manage their operation at large scales is critical to achieving emission reduction targets. The electric vehicle (EV) industry requires a considerable number of batteries even for a single vehicle, sometimes numbering in the thousands if smaller cells are used, and the dynamics and degradation of these systems, as well as large stationary power systems, is not that well understood. As increases in the efficiency of a single battery become diminishing for standard commercially available chemistries, gains made at the system level become more important and can potentially be realised more quickly compared with developing new chemistries. Mathematical models and simulations provide a way to address these challenging questions and can aid the engineer and designers of batteries and battery management systems to provide longer lasting and more efficient energy storage systems.

25 ENERGY STORAGE↗
DOE OSTI2025

Evaluating the Effectiveness of Soil Profile Rehabilitation for Pluvial Flood Mitigation Through Two-Dimensional Hydrodynamic Modeling

Pluvial flooding, driven by increasingly impervious surfaces and intense storm events, presents a growing challenge for urban areas worldwide. In Baltimore City, MD, USA, climate change, rapid urbanization, and aging stormwater infrastructure are exacerbating flooding impacts, resulting in significant socio-economic consequences. This study evaluated the effectiveness of a soil profile rehabilitation scenario using a 2D hydrodynamic modeling approach for the Tiffany Run watershed, Baltimore City. This study utilized different extreme storm events, a high-resolution (1 m) LiDAR Digital Terrain Model (DTM), building footprints, and hydrological soil data. These datasets were integrated into a fully coupled 2D hydrodynamic model, the City Catchment Analysis Tool (CityCAT), to simulate urban flood dynamics. The pre-soil rehabilitation simulation revealed a maximum water depth of 3.00 m in most areas, with hydrologic soil groups C and D, especially downstream of the study area. The post-soil rehabilitation simulation was targeted at vacant lots and public parcels, accounting for 33.20% of the total area of the watershed. This resulted in a reduced water depth of 2.50 m. Additionally, the baseline runoff coefficient of 0.49 decreased to 0.47 following the rehabilitation, and the model consistently recorded a peak runoff reduction rate of 4.10 across varying rainfall intensities. The validation using a contingency matrix demonstrated true-positive rates of 0.75, 0.50, 0.64, and 0 for the selected events, confirming the model’s capability at capturing real-world flood occurrences.

Baltimore City↗
NASA NTRS2011

NASA Tech Briefs, December 2011

Topics covered include: 1) SNE Industrial Fieldbus Interface; 2) Composite Thermal Switch; 3) XMOS XC-2 Development Board for Mechanical Control and Data Collection; 4) Receiver Gain Modulation Circuit; 5) NEXUS Scalable and Distributed Next-Generation Avionics Bus for Space Missions; 6) Digital Interface Board to Control Phase and Amplitude of Four Channels; 7) CoNNeCT Baseband Processor Module; 8) Cryogenic 160-GHz MMIC Heterodyne Receiver Module; 9) Ka-Band, Multi-Gigabit-Per-Second Transceiver; 10) All-Solid-State 2.45-to-2.78-THz Source; 11) Onboard Interferometric SAR Processor for the Ka-Band Radar Interferometer (KaRIn); 12) Space Environments Testbed; 13) High-Performance 3D Articulated Robot Display; 14) Athena; 15) In Situ Surface Characterization; 16) Ndarts; 17) Cryo-Etched Black Silicon for Use as Optical Black; 18) Advanced CO2 Removal and Reduction System; 19) Correcting Thermal Deformations in an Active Composite Reflector; 20) Umbilical Deployment Device; 21) Space Mirror Alignment System; 22) Thermionic Power Cell To Harness Heat Energies for Geothermal Applications; 23) Graph Theory Roots of Spatial Operators for Kinematics and Dynamics; 24) Spacesuit Soft Upper Torso Sizing Systems; 25) Radiation Protection Using Single-Wall Carbon Nanotube Derivatives; 26) PMA-PhyloChip DNA Microarray to Elucidate Viable Microbial Community Structure; 27) Lidar Luminance Quantizer; 28) Distributed Capacitive Sensor for Sample Mass Measurement; 29) Base Flow Model Validation; 30) Minimum Landing Error Powered-Descent Guidance for Planetary Missions; 31) Framework for Integrating Science Data Processing Algorithms Into Process Control Systems; 32) Time Synchronization and Distribution Mechanisms for Space Networks; 33) Local Estimators for Spacecraft Formation Flying; 34) Software-Defined Radio for Space-to-Space Communications; 35) Reflective Occultation Mask for Evaluation of Occulter Designs for Planet Finding; and 36) Molecular Adsorber Coating

Source record↗
NASA NTRS2012

Helioseismology of a Realistic Magnetoconvective Sunspot Simulation

We compare helioseismic travel-time shifts measured from a realistic magnetoconvective sunspot simulation using both helioseismic holography and time-distance helioseismology, and measured from real sunspots observed with the Helioseismic and Magnetic Imager instrument on board the Solar Dynamics Observatory and the Michelson Doppler Imager instrument on board the Solar and Heliospheric Observatory. We find remarkable similarities in the travel-time shifts measured between the methodologies applied and between the simulated and real sunspots. Forward modeling of the travel-time shifts using either Born or ray approximation kernels and the sound-speed perturbations present in the simulation indicates major disagreements with the measured travel-time shifts. These findings do not substantially change with the application of a correction for the reduction of wave amplitudes in the simulated and real sunspots. Overall, our findings demonstrate the need for new methods for inferring the subsurface structure of sunspots through helioseismic inversions.

Sun-interior↗
NASA NTRSDate not supplied

Evaluation of Precision Landing Performance Using A Generalized Aerospace Simulation in Simulink Framework

NASA’s science and exploration goals to return to the Moon and beyond will need to perform precision landings to place humans and cargo supplies near places of scientific interest, surface resources, or pre-established basecamps. With the maturation of new navigation technology, such as terrain relative navigation, precision landing is now feasible, enabling new exploration sites, such as the lunar poles. However, verification of precision landing performance becomes crucial since not reaching the designated landing site would have a high risk of loss of mission. Therefore, having a high-fidelity simulation platform to evaluate six degrees of freedom vehicle performance during high-risk phases of flight such landing is a fundamental part of the system verification and risk reduction. The NASA Marshall Space Flight Center has developed the GeneraLized Aerospace Simulation in Simulink® (GLASS) tool which incorporates guidance, navigation, and control algorithms, as well as vehicle and environmental models, such as gravity, vehicle mass properties, navigation sensors, propulsion, and terrain models. GLASS uses the MathWorks® Simulink® environment which provides a model-based design framework that allows the incorporation of vehicle models in a modular architecture. The Simulink® environment provides seamless integration with all the MathWorks® capabilities and toolboxes, such as control design toolboxes and Simscape™ Multibody™ dynamics toolbox. The MathWorks® environment also allows for guidance, navigation, and control algorithms to be auto coded in C language, enabling quick software and hardware in the loop testing. This paper provides an overview of GLASS capabilities for analyzing precision landing performance, including navigation trades applied to a NASA human lander reference design architecture.

Guidance↗
NASA NTRS2023

Fully Coupled Aeroelastic Stability Analysis of Adaptive Shape Memory Alloy Structural Technologies for Airframe Noise Reduction

This final report documents work performed by ATA Engineering, Inc., (ATA) to develop computational models and analyze the coupled fluid-structure response of two types of noise treatments applied to the leading-edge-slat component of a high-lift system typical of modern transport aircraft. The first treatment is a slat-gap filler (SGF), which closes the gap between the suction surfaces of a deployed slat and an aircraft main wing, and the second treatment is a slat-cove filler (SCF), which replaces the recirculating flow on the slat cove with a surface that promotes flow attachment. The representative airframe chosen for this work was NASA’s High-Lift Common Research Model (CRM-HL) in a baseline high-lift configuration. Superelastic shape memory alloys (SMAs) have been identified as enabling materials for these structural treatments. Since the technology elements rely upon having a highly reconfigurable structure, designs were assessed for their static aeroelastic deflection as well as their dynamic aeroelastic stability using coupled computational fluid dynamics (CFD) and nonlinear computational structural dynamics (NL-CSD) tools. Specifically, fluid-structure interaction (FSI) problems were solved computationally using the CFD solver Loci/CHEM and the NL-CSD solver Abaqus. As a part of the overall project, a similar capability was implemented using the CFD solver FUN3D coupled to Abaqus, although that work is documented in a separate report and that FSI framework was not used to analyze any of NASA’s SGF and SCF configurations. The technical approach consisted of solving for the flow field around the entire vehicle using a global CFD model, followed by extraction of relevant local subdomain data for CFD and NL-CSD co-simulations. The SGF design was analyzed using both 2D and 3D co-simulations to predict quasi-static aeroelastic deformations and to assess dynamic aeroelastic stability, whereas the SCF was analyzed in 2D only. SGF static aeroelastic response predictions focused on characterizing the deformed shape, with maximum displacements predicted to be on the order of magnitude of the technology element panel thickness. SGF dynamic aeroelastic response predictions used Partial Floquet analysis of the temporal evolution of selected nodal displacements to quantify the sign and magnitude of aeroelastic damping. Results suggest that the CRM-HL operating conditions would result in a dynamically stable response. The simulated dynamic pressure was also increased up to a factor of about four, and resulting responses suggest that predicted dynamic stability would be achieved with some margin.

Fluid Structure Interaction↗
DOE OSTI2025

Rate expressions and kinetic parameters for metal ferrites in relation to applications of fossil fuel conversion to hydrogen: Part 1 of 2

Here, the goal of the present work was to provide the necessary reaction emulation information to enable detailed process simulation of a chemical looping H 2 production system from fossil fuels using CaFe 2 O 4 . This specifically pertained to the necessary kinetic data, reaction model development, and model rate parameters required for reaction emulation in both reducing and oxidizing environments. A logical methodology was defined, which included discretization of the reaction network, establishing a core model for reaction emulation that could be adapted based on the system phenomena, and development of a rate parameter regression tool designed around the core model. An extensive array of data sets was acquired by which parametric regressions were performed. The work presented and tabulated a comprehensive set of rate parameters for the reduction and oxidation reactions of CaFe 2 O 4 and descendent phases of Ca 2 Fe 2 O 5 , FeO, Fe 3 O 4 , Fe, and CaO to emulate reaction behavior in a looping-based process environment. This included direct reduction using CH 4 , H 2 , and CO, and direct oxidation reactions with steam, CO 2 and O 2 . Dynamic equilibrium was quantified for reactions that could utilize H 2 O and CO 2 as soft oxidants to re-saturate lattice oxygen in the depleted structure/phases. The kinetics associated with the oxidative mechanisms with the soft oxidants were quantified and compared to those of the reducing counterparts. The analysis provided critical insight to emulate reactions for a process that seeks to use natural gas (NG) or other fossil fuels as a direct reductant for the end goal of H 2 production.

calcium ferrite oxygen carriers↗
DOE OSTI2024

Changes in dislocation punching behavior due to hydrogen-seeded helium bubble growth in tungsten

The accumulation of gas atoms in tungsten is a topic of long-standing interest to the plasma-facing materials community due the metal's use as a divertor material in some tokamak fusion reactors. The nucleation and growth of He/H gas bubbles (along with their isotopes) can result from impinging fluxes of these gases which give rise to damage at the W divertor surface. The inclusion of He or H in W has been studied extensively by the community, finding that He bubbles modify the surface through periodic dislocation punching and bursting mechanisms while H bubbles impact the metal through plastic-strain induced material failure. However, the mechanisms which are present during the combined flux of both He and H is not well-studied atomistically. Motivated by this, an atomistic modeling study is conducted using molecular dynamics to assess the behavior of mixed concentration He:H bubbles in W. Here we find that the introduction of H into a growing He bubble results in a dramatic change in the nature and presence of dislocation loops which are typically generated via dislocation punching in over-pressurized He bubbles. Most notably, at high H concentrations, there is a switchover in energetic favorability from glissile 1/2<111> dislocations to sessile <100> dislocations. This thermodynamic crossover could imply a significant reduction in W surface morphology changes than with pure He bubbles and, additionally, we show this to have implications on the trapping of H in the bubbles and their associated dislocations.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Surface chemistry models for GaAs epitaxial growth and hydride cracking using reacting flow simulations

Hydride vapor phase epitaxy (HVPE) is a promising technology that can aid in the cost reduction of III-V materials and devices manufacturing, particularly high-efficiency solar cells for space and terrestrial applications. However, recent demonstrations of ultrafast growth rates (~500 µm/h) via uncracked hydrides are not well described by present models for the growth. Therefore, it is necessary to understand the kinetics of the growth process and its coupling with transport phenomena, so as to enable fast and uniform epitaxial growth. In this work, we derive a kinetic model using experimental data and integrate it into a computational fluid dynamics simulation of an HVPE growth reactor. We also modify an existing hydride cracking model that we validate against numerical simulations and experimental data. Here, we show that the developed growth model and the improved cracking model are able to reproduce experimental growth measurements of GaAs in an existing HVPE system.

CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS↗
DOE OSTI2025

Probabilistic flux limiters

The stable numerical integration of shocks in compressible flow simulations relies on the reduction or elimination of Gibbs phenomena (unstable, spurious oscillations). A popular method to virtually eliminate Gibbs oscillations caused by numerical discretization in under-resolved simulations is to use a flux limiter. A wide range of flux limiters have been studied in the literature, with recent interest in their optimization via machine learning methods trained on high-resolution datasets. The common use of flux limiters in numerical codes as plug-and-play blackbox components makes them key targets for design improvement. Even for deterministic dynamical models, numerical uncertainty is introduced via coarse-graining required by insufficient computational power to solve all scales of motion. Conventional flux limiters are deterministic and lack the capacity to address uncertainties, both aleatoric (inherent randomness) and epistemic (modeling uncertainty due to limited knowledge), which arise in coarse-grained numerical simulations. Here, we introduce a conceptually distinct type of flux limiter that is designed to handle the effects of randomness in the model and uncertainty in model parameters. Unlike traditional single-function flux limiters, these new probabilistic flux limiters incorporate multiple flux limiting functions, each applied with a learned probability drawn from high-resolution data to mitigate the effects of uncertainty in numerical simulations. This approach departs from traditional single-function limiters by explicitly modeling and incorporating uncertainty into the shock capturing process. Using the example of Burgers' equation as a testbed, we show that a machine learned, probabilistic flux limiter may be used in a shock capturing code to more accurately capture shock profiles. In particular, we show that our probabilistic flux limiter outperforms standard limiters and can be successively improved upon (up to a point) by expanding the set of probabilistically chosen flux limiting functions.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1988

A parametric LQ approach to multiobjective control system design

The synthesis of a constant parameter output feedback control law of constrained structure is set in a multiple-objective linear quadratic regulator (MOLQR) framework. The use of intuitive objective functions such as model-following ability and closed-loop trajectory sensitivity allows multiple-objective decision-making techniques, such as the surrogate worth tradeoff method, to be applied. For the continuous-time deterministic problem with an infinite time horizon, dynamic compensators as well as static output feedback controllers can be synthesized using a descent Anderson-Moore algorithm modified to impose linear equality constraints on the feedback gains by moving in feasible directions. Results of three different examples are presented, including a unique reformulation of the sensitivity reduction problem.

Kyr, Doug↗
NASA NTRS1997

Cardiac atrophy after bed-rest deconditioning: a nonneural mechanism for orthostatic intolerance

BACKGROUND: The cardiovascular adaptation to bed rest leads to orthostatic intolerance, characterized by an excessive fall in stroke volume (SV) in the upright position. We hypothesized that this large fall in SV is due to a change in cardiac mechanics. METHODS AND RESULTS: We measured pulmonary capillary wedge pressure (PCWP), SV, left ventricular end-diastolic volume (LVEDV), and left ventricular mass (by echocardiography) at rest, during lower-body negative pressure, and after saline infusion before and after 2 weeks of bed rest with -6 degrees head-down tilt (n=12 subjects aged 24+/-5 years). Pressure (P)-volume (V) curves were modeled exponentially by P=ae(kV)+b and logarithmically by P=-Sln[(Vm-V)/(Vm-V0)], where V0 indicates volume at P=0, and the constants k and S were used as indices of normalized chamber stiffness. Dynamic stiffness (dP/dV) was calculated at baseline LVEDV. The slope of the line relating SV to PCWP during lower-body negative pressure characterized the steepness of the Starling curve. We also measured plasma volume (with Evans blue dye) and maximal orthostatic tolerance. Bed rest led to a reduction in plasma volume (17%), baseline PCWP (18%), SV (12%), LVEDV (16%), V0 (33%), and orthostatic tolerance (24%) (all P<.05). The slope of the SV/PCWP curve increased from 4.6+/-0.4 to 8.8+/-0.9 mL/mm Hg (P<.01) owing to a parallel leftward shift in the P-V curve. Normalized chamber stiffness was unchanged, but dP/dV was reduced by 50% at baseline LVEDV, and cardiac mass tended to be reduced by 5% (P<.10). CONCLUSIONS: Two weeks of head-down-tilt bed rest leads to a smaller, less distensible left ventricle but a shift to a more compliant portion of the P-V curve. This results in a steeper Starling relationship, which contributes to orthostatic intolerance by causing an excessive reduction in SV during orthostasis.

NASA Discipline Cardiopulmonary↗
DOE OSTI2023

Distance-dependent dielectric constant at the calcite/electrolyte interface: Implication for surface complexation modeling

Hypothesis: The electrical double layer formed at the mineral/electrolyte interface is often modeled using mean-field approaches based on a continuum description of the solvent whose dielectric constant is assumed to decrease monotonically with decreasing distance to the surface. In contrast, molecular simulations show that the solvent polarizability oscillates near the surface similar to the water density profile - as shown previously, for example, by Bonthuis et al. (D.J. Bonthuis, S. Gekle, R.R. Netz, Dielectric Profile of Interfacial Water and its Effect on Double-Layer Capacitance, Phys Rev Lett 107(16) (2011) 166102). Here, we showed that molecular and mesoscale pictures agree by spatially averaging the dielectric constant obtained from molecular dynamics simulations over the distances relevant to the mean-field representation. In addition, the values of capacitances used to describe the electrical double layer in Surface Complexation Models (SCMs) of the mineral/electrolyte interface can be estimated using molecularly informed spatially averaged dielectric constants and positions of hydration layers. Experiments: First, we used molecular dynamics simulations to model the calcite 101¯4/electrolyte interface. Next, by using atomistic trajectories, we calculated the distance-dependent static dielectric constant and water density in the direction normal to the. Finally, we applied spatial compartmentalization consistent with the model of parallel-plate capacitors connected in series to estimate SCM capacitances. Findings: Computationally expensive simulations are required to determine the dielectric constant profile of interfacial water near the mineral surface. On the other hand, water density profiles are readily assessable from much shorter simulation trajectories. Our simulations confirmed that dielectric and water density oscillations at the interface are correlated. Here, we parametrized linear regression models to estimate the dielectric constant directly from the local water density. This is a significant computational shortcut compared to slowly converging calculations relying on total dipole moment fluctuations. The amplitude of the interfacial dielectric constant oscillation can exceed the dielectric constant of the bulk water, suggesting an ice-like frozen state, but only if there are no electrolyte ions. The interfacial accumulation of electrolyte ions causes a decrease in the dielectric constant due to the reduction of water density and re-orientation of water dipoles in ion hydration shells. Finally, we show how to use the computed dielectric properties to estimate SCM's capacitances.

58 GEOSCIENCES↗
DOE OSTI2024

Cu site differentiation in tetracopper(I) sulfide clusters enables biomimetic N 2 O reduction

Copper clusters feature prominently in both metalloenzymes and synthetic nanoclusters that mediate catalytic redox transformations of gaseous small molecules. Such reactions are critical to biological energy conversion and are expected to be crucial parts of renewable energy economies. However, the precise roles of individual metal atoms within clusters are difficult to elucidate, particularly for cluster systems that are dynamic under operating conditions. Here, we present a metal site-specific analysis of synthetic Cu 4 (μ 4 -S) clusters that mimic the Cu Z active site of the nitrous oxide reductase enzyme. Leveraging the ability to obtain structural snapshots of both inactive and active forms of the synthetic model system, we analyzed both states using resonant X-ray diffraction anomalous fine structure (DAFS), a technique that enables X-ray absorption profiles of individual metal sites within a cluster to be extracted independently. Using DAFS, we found that a change in cluster geometry between the inactive and active states is correlated to Cu site differentiation that is presumably required for efficient activation of N 2 O gas. More precisely, we hypothesize that the Cu δ+ ∙∙∙Cu δ- pairs produced upon site differentiation are poised for N 2 O activation, as supported by computational modeling. These results provide an unprecedented level of detail on the roles of individual metal sites within the synthetic cluster system and how those roles interplay with cluster geometry to impact the reactivity function. We expect this fundamental knowledge to inform understanding of metal clusters in settings ranging from (bio)molecular to nanocluster to extended solid systems involved in energy conversion.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗