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All sourcesNASA NTRSDOE OSTI
NASA NTRS2007

Development of a Linear Stirling System Model with Varying Heat Inputs

The linear model of the Stirling system developed by NASA Glenn Research Center (GRC) has been extended to include a user-specified heat input. Previously developed linear models were limited to the Stirling convertor and electrical load. They represented the thermodynamic cycle with pressure factors that remained constant. The numerical values of the pressure factors were generated by linearizing GRC's nonlinear System Dynamic Model (SDM) of the convertor at a chosen operating point. The pressure factors were fixed for that operating point, thus, the model lost accuracy if a transition to a different operating point were simulated. Although the previous linear model was used in developing controllers that manipulated current, voltage, and piston position, it could not be used in the development of control algorithms that regulated hot-end temperature. This basic model was extended to include the thermal dynamics associated with a hot-end temperature that varies over time in response to external changes as well as to changes in the Stirling cycle. The linear model described herein includes not only dynamics of the piston, displacer, gas, and electrical circuit, but also the transient effects of the heater head thermal inertia. The linear version algebraically couples two separate linear dynamic models, one model of the Stirling convertor and one model of the thermal system, through the pressure factors. The thermal system model includes heat flow of heat transfer fluid, insulation loss, and temperature drops from the heat source to the Stirling convertor expansion space. The linear model was compared to a nonlinear model, and performance was very similar. The resulting linear model can be implemented in a variety of computing environments, and is suitable for analysis with classical and state space controls analysis techniques.

Regan, Timothy F.↗
NASA NTRS1977

Orbital evolution

The orbital evolution of a large satellite is governed primarily by tidal interactions between the satellite and the planet it orbits. Tides raised on a planet by a satellite transfer energy and angular momentum to the satellite orbit; this changes the semimajor axes of satellite orbits, increasing the size of those orbits where the satellite mean motion is smaller than the planetary angular velocity, and decreasing those where the opposite is true. Substantial changes caused by such tides for satellites of the terrestrial planets may explain the absence of satellites about Mercury and Venus. For Jovian and Saturnian satellites, such tides probably are only important in bringing about some of the observed orbital resonances. Tides raised on satellites generally cause decreasing orbital eccentricities, indicating why close satellites always have nearly circular orbits. Different processes of orbital evolution dominate for small bodies; their effects probably are critical in positioning material in the primordial dust cloud so that satellite coagulation may occur. A qualitative description is given of the orbital results of gas drag, radiation pressure, Poynting-Robertson drag and electromagnetic forces.

Burns, J. A.↗
NASA NTRS1991

Structure and functions of water-membrane interfaces and their role in proto-biological evolution

Among the most important developments in proto-biological evolution was the emergence of membrane-like structures. These are formed by spontaneous association of relatively simple amphiphilic molecules that would have been readily available in the primordial environment. The resulting interfacial regions between water and nonpolar interior of the membrane have several properties which made them uniquely suitable for promoting subsequent evolution. They can (1) selectively attract organic material and mediate its transport, (2) serve as simple catalysts for chemical reactions, and (3) promote the formation of trans-membrane electrical and chemical gradients which could provide energy sources for proto-cells. Understanding the structure of interfaces, their interactions with organic molecules and molecular mechanisms of their functions is an essential step to understanding proto-biological evolution. In our computer simulation studies, we showed that the structure of water at interfaces with nonpolar media is significantly different from that in the bulk. In particular, the average surface dipole density points from the vapor to the liquid. As a result, negative ions can approach the interface more easily than positive ions. Amphiphilic molecules composed of hydrocarbon conjugated rings and polar substituents (e.g., phenol) assume at the interface rigid orientations in which polar groups are buried in water while hydrocarbon parts are located in the nonpolar environment. These orientational differences are of special interest in connection with the ability of some of these molecules to efficiently absorb photons. Flexible molecules with polar substituents often adopt at interfaces conformations different from those in the bulk aquaeous solution and in the gas phase. As a result, in many instances both specificity and kinetics of chemical reactions in which these molecules can participate is modified by the presence of surfaces. Of special interest is the mechanism by which polar molecules are transferred across interface between water and a nonpolar medium. Our recent study showed that simple ionophores bind ions by the same mechanisms as ion channels and carriers from modern cells.

Pohorille, A.↗
NASA NTRS2006

Bragg Curve, Biological Bragg Curve and Biological Issues in Space Radiation Protection with Shielding

The space environment consists of a varying field of radiation particles including high-energy ions, with spacecraft shielding material providing the major protection to astronauts from harmful exposure. Unlike low-LET gamma or X-rays, the presence of shielding does not always reduce the radiation risks for energetic charged particle exposure. Since the dose delivered by the charged particle increases sharply as the particle approaches the end of its range, a position known as the Bragg peak, the Bragg curve does not necessarily represent the biological damage along the particle traversal since biological effects are influenced by the track structure of both primary and secondary particles. Therefore, the biological Bragg curve is dependent on the energy and the type of the primary particle, and may vary for different biological endpoints. To achieve a Bragg curve distribution, we exposed cells to energetic heavy ions with the beam geometry parallel to a monolayer of fibroblasts. Qualitative analyses of gamma-H2AX fluorescence, a known marker of DSBs, indicated increased clustering of DNA damage before the Bragg peak, enhanced homogenous distribution at the peak, and provided visual evidence of high linear energy transfer (LET) particle traversal of cells beyond the Bragg peak. A quantitative biological response curve generated for micronuclei (MN) induction across the Bragg curve did not reveal an increased yield of MN at the location of the Bragg peak. However, the ratio of mono-to bi-nucleated cells, which indicates inhibition in cell progression, increased at the Bragg peak location. These results, along with other biological concerns, show that space radiation protection with shielding can be a complicated issue.

Honglu, Wu↗
NASA NTRS2000

A Collaborative Analysis Tool for Integrated Hypersonic Aerodynamics, Thermal Protection Systems, and RBCC Engine Performance for Single Stage to Orbit Vehicles

Presented is a computer-based tool that connects several disciplines that are needed in the complex and integrated design of high performance reusable single stage to orbit (SSTO) vehicles. Every system is linked to every other system, as is the case of SSTO vehicles with air breathing propulsion, which is currently being studied by NASA. An RBCC propulsion system integrates airbreathing and rocket propulsion into a single engine assembly enclosed within a cowl or duct. A typical RBCC propulsion system operates as a ducted rocket up to approximately Mach 3. Then there is a transition to a ramjet mode for supersonic-to-hypersonic acceleration. Around Mach 8 the engine transitions to a scramjet mode. During the ramjet and scramjet modes, the integral rockets operate as fuel injectors. Around Mach 10-12 (the actual value depends on vehicle and mission requirements), the inlet is physically closed and the engine transitions to an integral rocket mode for orbit insertion. A common feature of RBCC propelled vehicles is the high degree of integration between the propulsion system and airframe. At high speeds the vehicle forebody is fundamentally part of the engine inlet, providing a compression surface for air flowing into the engine. The compressed air is mixed with fuel and burned. The combusted mixture must be expanded to an area larger than the incoming stream to provide thrust. Since a conventional nozzle would be too large, the entire lower after body of the vehicle is used as an expansion surface. Because of the high external temperatures seen during atmospheric flight, the design of an airbreathing SSTO vehicle requires delicate tradeoffs between engine design, vehicle shape, and thermal protection system (TPS) sizing in order to produce an optimum system in terms of weight (and cost) and maximum performance. To adequately determine the performance of the engine/vehicle, the Hypersonic Flight Inlet Model (HYFIM) module was designed to interface with the RBCC engine model. HYFIM performs the aerodynamic analysis of forebodies and inlet characteristics of RBCC powered SSTO launch vehicles. HYFIM is applicable to the analysis of the ramjet/scramjet engine operations modes (Mach 3-12), and provides estimates of parameters such as air capture area, shock-on-lip Mach number, design Mach number, compression ratio, etc., based on a basic geometry routine for modeling axisymmetric cones, 2-D wedge geometries. HYFIM also estimates the variation of shock layer properties normal to the forebody surface. The thermal protection system (TPS) is directly linked to determination of the vehicle moldline and the shaping of the trajectory. Thermal protection systems to maintain the structural integrity of the vehicle must be able to mitigate the heat transfer to the structure and be lightweight. Herein lies the interdependency, in that as the vehicle's speed increases, the TPS requirements are increased. And as TPS masses increase the effect on the propulsion system and all other systems is compounded. The need to analyze vehicle forebody and engine inlet is critical to be able to design the RBCC vehicle. To adequately determine insulation masses for an RBCC vehicle, the hypersonic aerodynamic environment and aeroheating loads must be calculated and the TPS thicknesses must be calculated for the entire vehicle. To accomplish this an ascent or reentry trajectory is obtained using the computer code Program to Optimize Simulated Trajectories (POST). The trajectory is then used to calculate the convective heat rates on several locations on the vehicles using the Miniature Version of the JA70 Aerodynamic Heating Computer Program (MINIVER). Once the heat rates are defined for each body point on the vehicle, then insulation thicknesses that are required to maintain the vehicle within structural limits are calculated using Systems Improved Numerical Differencing Analyzer (SINDA) models. If the TPS masses are too heavy for the performance of the vehicle the process may be repeated altering the trajectory or some other input to reduce the TPS mass. E-PSURBCC is an "engine performance" model and requires the specification of inlet air static temperature and pressure as well as Mach number (which it pulls from the HYFIM and POST trajectory files), and calculates the corresponding stagnation properties. The engine air flow path geometry includes inlet, a constant area section where the rocket is positioned, a subsonic diffuser, a constant area afterburner, and either a converging nozzle or a converging-diverging nozzle. The current capabilities of E-PSURBCC ejector and ramjet mode treatment indicated that various complex flow phenomena including multiple choking and internal shocks can occur for combinations of geometry/flow conditions. For a given input deck defining geometry/flow conditions, the program first goes through a series of checks to establish whether the input parameters are sound in terms of a solution path. If the vehicle/engine performance fails mission goals, the engineer is able to collaboratively alter the vehicle moldline to change aerodynamics, or trajectory, or some other input to achieve orbit. The problem described is an example of the need for collaborative design and analysis. RECIPE is a cross-platform application capable of hosting a number of engineers and designers across the Internet for distributed and collaborative engineering environments. Such integrated system design environments allow for collaborative team design analysis for performing individual or reduced team studies. To facilitate the larger number of potential runs that may need to be made, RECIPE connects the computer codes that calculate the trajectory data, aerodynamic data based on vehicle geometry, heat rate data, TPS masses, and vehicle and engine performance, so that the output from each tool is easily transferred to the model input files that need it.

Stanley, Thomas Troy↗
DOE OSTI2024

Vanadium Substitution Dictates H Atom Uptake at Lindqvist-type Polyoxotungstates

Understanding how modification of molecular structures changes the thermochemistry of H atom uptake can provide design criteria for the formation of highly active catalysts for reductive transformations. Herein, we describe the effect of doping an atomically precise polyoxotungstate with vanadium on proton-coupled electron transfer (PCET) reactivity. The Lindqvist-type polyoxotungstate [W 6 O 19 ] 2– displays reversible redox chemistry, which was found to be unchanged in the presence of acid, indicating an inability to couple reduction with protonation. However, the incorporation of a single vanadium center into the structure significantly changes the reactivity, and the potential required for one-electron reduction of [VW 5 O 19 ] 3– was shown to vary with the strength of the acid added. Construction of a potential-pK a diagram allowed assessment of the thermodynamics of H atom uptake, indicating BDFE(O–H) ≈ 64 kcal/mol, while chemical synthesis of the reduced/protonated derivative (TBA) 3 [VW 5 O 19 H] was used to probe the position of protonation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Photoinduced Magnetic Exchange-Jump Promotes Ground State Biradical Electron Spin Polarization

Photoinduced electron spin polarization (ESP) is reported in the electronic ground states of three Pt(II) complexes that are comprised of two S = ½ nitronyl nitroxide (NN) radicals attached through different length para-phenylethynyl bridges to the 3,6 positions of a catecholate (CAT, donor) and 4,4’-di-tert-butyl-2,2’-bipyridine (bpy, acceptor). Complexes 1-3 have from 17 to 41 bonds separating NN radicals, and display cw-EPR spectra consistent with |J NN-NN | >> |a N |, |J NN-NN | ≥ |a N |, and |J NN-NN | < |a N |, respectively, where J NN-NN is the magnetic exchange coupling between NN radicals in the electronic ground state, and a N is the isotropic 14 N hyperfine coupling constant. Light-induced transient EPR spectra characterized as enhanced ground-state absorption were observed for all three complexes using 532 nm pulsed laser excitation into the ligand-to-ligand charge transfer (LL’CT) band of the (CAT)Pt(bpy) chromophore. The magnitude of the observed ESP increases in the order 1 < 2 < 3 and is inversely correlated with the magnitude of ground-state J NN-NN . In addition to the experimental observation net absorptive polarization in 1-3, light excitation also produces multiplet polarization in 2. Since the weak dipolar coupling leads to strong spectral overlap of the absorptive and emissive components, the multiplet polarization is not observed in 1 and 3 and is very weak in 2. Here, the ability to spin polarize multiple radical spins with a single photon is anticipated to advance new photoinduced multi qubit/qudit ESP protocols for quantum information science applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Revealing the atomic and electronic mechanism of human manganese superoxide dismutase product inhibition

Human manganese superoxide dismutase (MnSOD) is a crucial oxidoreductase that maintains the vitality of mitochondria by converting superoxide (O 2 •– ) to molecular oxygen (O 2 ) and hydrogen peroxide (H 2 O 2 ) with proton-coupled electron transfers (PCETs). Human MnSOD has evolved to be highly product inhibited to limit the formation of H 2 O 2 , a freely diffusible oxidant and signaling molecule. The product-inhibited complex is thought to be composed of a peroxide (O 2 2– ) or hydroperoxide (HO 2 – ) species bound to Mn ion and formed from an unknown PCET mechanism. PCET mechanisms of proteins are typically not known due to difficulties in detecting the protonation states of specific residues that coincide with the electronic state of the redox center. To shed light on the mechanism, we combine neutron diffraction and X-ray absorption spectroscopy of the product-bound, trivalent, and divalent states of the enzyme to reveal the positions of all the atoms, including hydrogen, and the electronic configuration of the metal ion. The data identifies the product-inhibited complex, and a PCET mechanism of inhibition is constructed.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Developing And Scaling an OpenFOAM Model to Study Turbulent Flow in a HFIR Coolant Channel

Improving the understanding of how computational fluid dynamics (CFD) direct numerical simulations (DNS) of flows in the High Flux Isotope Reactor (HFIR) perform when run in parallel using the high performance computing (HPC) platform Summit at the Oak Ridge Leadership Computing Facility (OLCF) is of particular importance to boost the computational tools used to support HFIR conversion to low enriched fuel (LEU). Evaluation of scaling performance was driven by the increasing importance of graphics processing unit (GPU) usage in HPC, which is becoming the standard for modern supercomputers such as Summit. The desired results are to obtain a strong positive correlation between the computational resources dedicated to a problem and the relative speed-up of the simulation in comparison to a benchmark. This capability will allow substantially improvement in HFIR flow analytical capabilities, specifically when predicting turbulence properties at high Reynolds numbers. The study leverages previous simulation results performed with code PHASTA (finite element) on HPC platforms Cori (NERSC) and Theta (ALCF) [1] with computing options provided in the computing platform OpenFOAM (finite volume) at OLCF. Transitioning from PHASTA to OpenFOAM will (1) eliminate dependence on third-party software for mesh generation and manipulation, (2) reduce resource needs by employing modern architectures, and (3) build expertise for future modeling of HFIR-specific problems like heat transfer in involute geometry, entrance effects, flow structure in channel corners, and so on—all important issues when defining the available thermal margins in the transition to LEU. CPUs and GPUs differ significantly in their architecture and utilization, as discussed in the literature [2]. The most important differences are in the approach to computations and their memory. A single GPU contains a large quantity of cores, enabling it to perform with a much higher throughput than a CPU, but execution requires a different approach. GPU codes execute instructions using the Single-Instruction Multiple-Thread (SIMT) approach in which a single instruction is used for groups of threads called warps. A warp typically consists of 32 threads which must execute the same set of instructions, although on separate threads. Alternately, a CPU has far fewer cores that are much more flexible in their operation, excelling at quickly performing more complex serial computations. This is why GPUs have greater throughput when properly utilized. The second important difference is seen when comparing their memory spaces. Limited memory allocations and CPU–GPU communications cause a significant bottleneck in GPU-accelerated programs. Further study was required to properly take advantage of GPU resources. A comprehensive analysis of code performance and the model-specific features of turbulence constitutes the core of this work. In this study, a DNS simulation of HFIR channel turbulence was performed with the finite volume CFD code OpenFOAM v2112 and CUDA v11.0 on Red Hat Enterprise Linux v8.2. The OpenFOAM installation had AMGx integrated to enable GPU acceleration and utilizes the PETSc4FOAM library. The computational resources and the problem size were scaled on CPU and CPU + GPU architectures to gain a better understanding of the performance of a DNS problem on modern computing hardware. The study aimed to analyze the scaling of the code exclusively on CPUs and then to examine the scaling of the codes with GPU acceleration enabled. Scaling studies included CPU and GPU acceleration on a mesh of varying resolution to analyze the impact of problem size relative to computational resources. In the course of preparing the GPU configuration on Summit, mainly using the AMGX solvers, difficulties were encountered stemming from constant changes resulting from extensive ongoing development activities and the changing environment. This resulted in the inability to complete the GPU portion of the work. The code was compiled and tested, but production runs to assess acceleration were not performed because the used discretional compute time allocation expired as year-end approached. The Summit HPC platform is scheduled for decommissioning in 2024, making it unattractive for future use with Nvidia-based GPUs. Therefore, the work will be moved onto NERSC machines in FY24. An application was prepared and submitted, and sufficient node-hours were awarded to continue the research in the next calendar year. This report summarizes work performed thus far, which mostly focused on CPU OpenFOAM computing.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
NASA NTRS2013

Conductance of Ion Channels - Theory vs. Experiment

Transmembrane ion channels mediate a number of essential physiological processes in a cell ranging from regulating osmotic pressure to transmission of neural signals. Kinetics and selectivity of ion transport is of critical importance to a cell and, not surprisingly, it is a subject of numerous experimental and theoretical studies. In this presentation we will analyze in detail computer simulations of two simple channels from fungi - antiamoebin and trichotoxin. Each of these channels is made of an alpha-helical bundle of small, nongenomically synthesized peptides containing a number of rare amino acids and exhibits strong antimicrobial activity. We will focus on calculating ionic conductance defined as the ratio of ionic current through the channel to applied voltage. From molecular dynamics simulations, conductance can be calculated in at least two ways, each involving different approximations. Specifically, the current, given as the number of charges transferred through the channel per unit of time, can be obtained from the number of events in which ions cross the channel during the simulation. This method works well for large currents (high conductance values and/or applied voltages). If the number of crossing events is small, reliable estimates of current are difficult to achieve. Alternatively, conductance can be estimated assuming that ion transport can be well approximated as diffusion in the external potential given by the free energy profile. Then, the current can be calculated by solving the one-dimensional diffusion equation in this external potential and applied voltage (the generalized Nernst-Planck equation). To do so three ingredients are needed: the free energy profile, the position-dependent diffusion coefficient and the diffusive flux of ions into the channel. All these quantities can be obtained from molecular dynamics simulations. An important advantage of this method is that it can be used equally well to estimating large and small currents. In addition, once the free energy profile becomes available the full current-voltage dependence can be readily obtained. For both channels we carried out calculations using both approaches. We also tested the main assumptions underlying the diffusive model, such as uncorrelated nature of individual crossing events and Fickian diffusion. The accuracy and consistency of different methods will be discussed. Finally we will discuss how comparisons between calculated and measured ionic conductance and selectivity of transport can be used for determining structural models of the channels.

Pohorille, Andrew↗
DOE OSTI2024

Dynamic Wind Loading on CSP Collectors Caused by Turbulent Wind Fluctuations: Insights from a 2-Year Field Campaign

Concentrating Solar Power (CSP) is a promising solar technology for electricity generation with thermal energy storage and with the additional benefit of industrial heat production. Wind loading on CSP collector structures, such as parabolic troughs or heliostats, is one of the primary drivers of their structural design costs. In particular, dynamic wind loading is a major source of uncertainty in the collector design process, which heavily relies on wind tunnel testing. In the field, the turbulent nature of the incoming wind creates fluctuating loads (support structure loads and resulting mirror deflections) on the collectors, with impacts on fatigue lifetime and optical performance. As is well known, wind tunnel tests cannot entirely reproduce the complex turbulent wind conditions typically observed at full-scale plants. To shed light on this topic, NREL initiated a field campaign at the operational Nevada Solar One (NSO) powerplant that uses parabolic troughs as solar collectors. The aim of the project is a detailed characterization of prevailing wind and turbulence conditions and resulting operational loads on parabolic troughs. We use the published 2-year dataset of high-resolution combined wind and structural loads measurements [1] to characterize the dynamic structural wind response. For quantifying dynamic wind loading, we apply the concept of admittance functions, which are spectral transfer functions that couple the turbulent wind to resulting structural loads (aerodynamic admittance), and to the structural response (mechanical admittance). In practice, aerodynamic admittance describes which turbulent eddy sizes are effective in creating structural loads. The mechanical admittance describes in which frequency ranges these loads are reinforced or dampened by the structure. While these functions are an established concept in civil engineering, their recent application to a single full-scale heliostat [2] proved their broader applicability to CSP collectors. Here, we present a characterization of admittance functions for full-scale parabolic trough collectors and show how wind characteristics (mean wind speed and direction, turbulent kinetic energy, turbulent length scales), the sun-tracking trough angle, and row position alter the admittance functions. Further, we study to which extent the admittance functions are universal for a specific trough geometry and how our findings compare to reported heliostat results. References [1] https://data.openei.org/submissions/5938. [2] Blume, K., Roger, M., and Pitz-Paal, R. 2023b. "Simplified analytical model to describe wind loads and wind-induced tracking deviations of heliostats." Solar Energy, 256, 96-109. https://doi.org/10.1016/j.solener.2023.03.055.

admittance functions↗
DOE OSTI2022

Scaling CFB risers: Maintaining microstructure dynamics

Over the years there have been numerous approaches to develop a scaleup methodology for circulating fluidized beds. Many of these past approaches have relied on macroscopic definitions of similitude to define dimensionless groups such as Reynolds number, Froude number, density ratios, and dimensional ratios involving different length scales. These approaches have demonstrated various levels of success, but often fail when used outside the bounds of experimental datasets. The issue with these methods is that they rely on macroscopic similitude with the hopes that those conditions would provide microscopic similitude as it does in single phase systems where the Buckingham Pi techniques have given reasonable success. Two of the main reasons for failure are 1) changing fluidization regimes and 2) changing material properties that result in the material falling into a different Geldart group. Both are certain to change the microstructure (local instantaneous volume solids fraction) and changes to the microstructure affect the interphase transport properties of the reactor system, namely the mass transfer and heat transfer. Here, this work presents a new approach towards scaling based upon maintaining similitude at the microscale. It reviews a novel dimensionless flow regime map developed from analysis of the deterministic chaos parameters and higher order moments to ensure microstructure similitude. The work then examines four cases from the literature to assess the scaling approach used: (1) same particle-different scale risers for Geldart Group B particles, (2) Glicksman scaling of atmospheric circulating fluidized bed combustor, (3) same particle-different scale risers for Geldart Group A particles and (4) Glicksman scaling for pressurized gasification. General findings are that none of the scaling approaches produced directly applicable microstructure similar behavior based upon the chaotic and higher moment analysis. The positive take away is that the approach can define scale conditions that will provide similar microstructure that can be us to predict transport behavior.

42 ENGINEERING↗
DOE OSTI2025

Ionic Associations and Hydration in the Electrical Double Layer of Water-in-Salt Electrolytes

Water-in-Salt-Electrolytes (WiSEs) are an exciting class of concentrated electrolytes finding applications in energy storage devices because of their expanded electrochemical stability window, good conductivity and cation transference number, and fire-extinguishing properties. These distinct properties are thought to originate from the presence of an anion-dominated ionic network and interpenetrating water channels for cation transport, which indicates that associations in WiSEs are crucial to understanding their properties. Currently, associations have mainly been investigated in the bulk, while little attention has been given to the electrolyte structure near electrified interfaces. Here, we develop a theory for the electrical double layer (EDL) of WiSEs, where we consistently account for the thermoreversible associations of species into Cayley tree aggregates. The theory predicts an asymmetric structure of the EDL. At negative voltages, hydrated Li + dominates, and cluster aggregation is initially slightly enhanced before disintegration at larger voltages. At positive voltages, when compared to the bulk, clusters are strictly diminished. Performing atomistic molecular dynamics (MD) simulations of the EDL of WiSE provides EDL data for validation and bulk data for parametrization of our theory. Validating the predictions of our theory against MD showed good qualitative agreement. Furthermore, we performed electrochemical impedance measurements to determine the differential capacitance of the studied LiTFSI WiSE and also found reasonable agreement with our theory. Overall, the developed approach can be used to investigate ionic aggregation and solvation effects in the EDL, which, among other properties, can be used to understand the precursors for solid-electrolyte interphase formation.

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

Knowledge Spillovers and Cost Reductions in Solar Soft Costs

Despite the commonly acknowledged importance of knowledge spillovers in reducing solar soft costs, we are only beginning to answer a fundamental question: who learns what (knowledge acquisition), from whom (knowledge production), and how (spillover mechanisms)? Until recently, this important topic has been largely unexplored in the case of solar soft costs. Thus, this project set out to identify how knowledge spillovers affect soft costs in the U.S. photovoltaic (PV) installation industry, specifically how important spillovers are, what types of knowledge are most likely to spillover, and how networks of actors affect spillovers. Our findings offer insights for designing solutions that address problems associated with knowledge spillovers and that leverage spillovers to reduce solar soft costs. Recognizing the ambiguity in the definition of soft costs, i.e., “non-hardware costs,” and variability in soft cost categories, we developed the Solar Soft Cost Ontology (SSCO) to systematically identify key concepts related to soft costs, network actors, learning processes, and the relationships between them. This ontology served as a foundational organizational structure for the methodology of the remaining tasks: case studies, surveys, pricing analysis, patent analysis, network analysis, and project integration across tasks. While there is substantial learning among installers that is reducing the soft costs for PV installations, most of that learning is retained by firms rather than spread across the industry. The positive relationship between experience accumulation and cost reductions is typically explained as learning by doing (LBD), but we find that LBD effects are mediated by other learning mechanisms, including learning by searching and learning by interacting. Knowledge spillovers have significant potential to reduce solar PV soft costs, but successful knowledge spillover pathways are complex and non-trivial. There are a wide variety of ways to construct an installation business, thus categories of firms that can effectively cross-learn directly are small and what knowledge is relevant to whom is challenging and costly for firms to assess. This fragmentation limits the critical mass needed for spillover related soft cost reductions. Knowledge does not flow directly between installers. Indirect knowledge transfer pathways are critical: distributors, software providers, collaboratives, and hiring. Furthermore, diverse, more integrated knowledge networks tend to promote successful learning by organizations and across the system as a whole. Accordingly, we find the need to supporting the whole ecosystem using an integrated policy and programmatic approach to support installers, distributors, complementary sector, and facilitators. Overall, a deliberate policy-mix design is needed to reduce the solar PV deployment barrier in terms of installation cost reductions, because deployment policies could potentially interact with policies that facilitate network-building and technological innovation. A combination of deployment policies, innovation-support policies, and network-facilitating policies could potentially lead to a more desired market outcome through achieving higher joint learning rates from firms’ cumulative experiences developed in a more integrated production and deployment ecosystem.

14 SOLAR ENERGY↗
NASA NTRS1992

Preliminary results of polarization signatures for glacial moraines in the Mono Basin, Eastern Sierra Nevada

The valleys of the Mono Basin contain several sets of lateral and terminal moraines representing multiple stages of glaciation. The semi-arid climate with slow weathering rates preserved sequences of nested younger moraines within older ones. There is a well established relative chronology and recently exposure dating provided a new set of numerical dates. The moraines span the late Wisconsin (11-25 ka) to the Illinoian (130-190 ka) glaciations. The Mono Basin area was used as a 'calibration site' to establish remote dating techniques for eventual transfer to the more inaccessible but geomorphically and climatically similar moraines of the South American Andes Mountains. Planned polarimetric synthetic aperture radar (SAR) imagery acquired by JPL AIRSAR (South American Campaign) and SIR-C (Andes super-site) are analyzed to establish chronologies of previously undated moraine sequences in a study of Pleistocene climatic change in the Southern Hemisphere. The dry climate and sparse vegetation is also favorable for correlation of ground surface roughness with radar polarization signature. The slow weathering processes acting over thousands of years reduce the size, frequency, and angularity of surface boulders while increasing soil development on the moraines. Field observations based on this hypothesis result in relative ages consistent with those inferred from nested position within the valley. Younger moraines, therefore, will appear rougher than the older smoother moraines at scales measurable at AIRSAR wavelengths. Previously documented effects of ground surface roughness on polarization signatures suggest that analysis of moraine polarization signatures can be useful for relative dating. The technique may be extended to predict numerical ages. The data set reported were acquired on 8 Sep. 1989 with the JPL Airborne SAR (AIRSAR) collecting polarimetric imagery at C- (5.6 cm), L- (24 cm), and P-band (68 cm) with a flight-line parallel to the strike of the mountains. Phase calibration was performed on the analyzed scene by setting the co-phase of a smooth lake to zero as described. Absolute amplitude calibration was not possible because corner reflectors were not deployed.

Forster, Richard R.↗
NASA NTRS2016

Pilot Critical Incident Reports as a Means to Identify Human Factors of Remotely Piloted Aircraft

It has been estimated that aviation accidents are typically preceded by numerous minor incidents arising from the same causal factors that ultimately produced the accident. Accident databases provide in-depth information on a relatively small number of occurrences, however incident databases have the potential to provide insights into the human factors of Remotely Piloted Aircraft System (RPAS) operations based on a larger volume of less-detailed reports. Currently, there is a lack of incident data dealing with the human factors of unmanned aircraft systems. An exploratory study is being conducted to examine the feasibility of collecting voluntary critical incident reports from RPAS pilots. Twenty-three experienced RPAS pilots volunteered to participate in focus groups in which they described critical incidents from their own experience. Participants were asked to recall (1) incidents that revealed a system flaw, or (2) highlighted a case where the human operator contributed to system resilience or mission success. Participants were asked to only report incidents that could be included in a public document. During each focus group session, a note taker produced a de-identified written record of the incident narratives. At the end of the session, participants reviewed each written incident report, and made edits and corrections as necessary. The incidents were later analyzed to identify contributing factors, with a focus on design issues that either hindered or assisted the pilot during the events. A total of 90 incidents were reported. Human factor issues included the impact of reduced sensory cues, traffic separation in the absence of an out-the-window view, control latencies, vigilance during monotonous and ultra-long endurance flights, control station design considerations, transfer of control between control stations, the management of lost link procedures, and decision-making during emergencies. Pilots participated willingly and enthusiastically in the study, and generally had little difficulty recalling critical incidents. The results suggest that pilot interviews can be a productive method of gathering information on incidents that might not otherwise be reported. Some of the issues described in the reports have received significant attention in the literature, or are analogous to human factors of manned aircraft. In other cases, incident reports involved human factors that are poorly understood, and have not yet been the subject of extensive study. Although many of the reported incidents were related to pilot error, the participants also provided examples of the positive contribution that humans make to the operation of highly-automated systems.

unmanned aircraft systems↗
DOE OSTI2020

Deep learning to generate in silico chemical property libraries and candidate molecules for small molecule identification in complex samples

Comprehensive and unambiguous identification of small molecules in complex samples will revolutionize our understanding of the role of metabolites in biological systems. Existing and emerging technologies have enabled measurement of chemical properties of molecules in complex mixtures and, in concert, are sensitive enough to resolve even stereoisomers. Despite these experimental advances, small molecule identification is inhibited by (i) chemical reference libraries (e.g. mass spectra, collision cross section, and other measurable property libraries) representing <1% of known molecules, limiting the number of possible identifications, and (ii) the lack of a method to generate candidate matches directly from experimental features (i.e. without a library). To this end, we developed a variational autoencoder (VAE) to learn a continuous numerical, or latent, representation of molecular structure to expand reference libraries for small molecule identification. We extended the VAE to include a chemical property decoder, trained as a multitask network, in order to shape the latent representation such that it assembles according to desired chemical properties. The approach is unique in its application to metabolomics and small molecule identification, with its focus on properties that can be obtained from experimental measurements (m/z, CCS) paired with its training paradigm, which involved a cascade of transfer learning iterations. First, molecular representation is learned from a large dataset of structures with m/z labels. Next, in silico property values are used to continue training, as experimental property data is limited. Finally, the network is further refined by being trained with the experimental data. This allows the network to learn as much as possible at each stage, enabling success with progressively smaller datasets without overfitting. Once trained, the network can be used to predict chemical properties directly from structure, as well as generate candidate structures with desired chemical properties. Our approach is orders of magnitude faster than first-principles simulation for CCS property prediction. Additionally, the ability to generate novel molecules along manifolds, defined by chemical property analogues, positions DarkChem as highly useful in a number of application areas, including metabolomics and small molecule identification, drug discovery and design, chemical forensics, and beyond.

Colby, Sean M.↗
DOE OSTI2022

Unsymmetric Pentacene- and Pentacenequinone-Fused Porphyrins: Understanding the Effect of Cross- and Linear-Conjugation

Unsymmetric pentacenequinone-fused (cross-conjugated) and pentacene-fused (linear-conjugated) porphyrins were designed and synthesized. The cross-conjugated (AM 1 –AM 3 ) and linear-conjugated (AM 5 –AM 7 ) porphyrins displayed strikingly different sets of optical and electronic properties, both of which are unusual and nontypical of porphyrins. MCD, DFT, and TDDFT calculations suggest that multiple charge transfer states exist in both π-conjugated systems, which contributes to the complex absorption and MCD spectra of these molecular systems. The general Gouterman’s four-orbital model used to explain porphyrin spectroscopy led to contradicting theoretical and experimental data, and is thus not applicable for these molecular systems. The “2 + 4” and “3 + 3” active spaces have been deduced and have proven effective to interpret the absorption and MCD spectra of the pentacenequinone-fused (cross-conjugated) and pentacene-fused (linear-conjugated) porphyrins, respectively. Spectroelectrochemistry of AM 5 –AM 7 revealed broad and intense IR absorptions in the range of 1500–2500 nm, illustrating the exceptional ability of these pentacene-fused systems to accommodate positive charges. A pronounced metal effect was observed for pentacene-fused porphyrins. While pentacene-fused Ni(II) porphyrin (AM 6 ) demonstrated an abnormal ability to stabilize pentacene with a half-life of >28.3 days, the half-life of the free base and Zn(II) counterparts were normal, similar to those of pentacene analogues. This work provides important and useful information on guiding new material designs.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗