Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “dynamic structure factor”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 1,261 records · Page 70

Theoretical, observational, and isotopic estimates of the lifetime of the solar nebula

There are a variety of isotopic data for meteorites which suggest that the protostellar nebula existed and was involved in making planetary materials for some 10(exp 7) yr or more. Many cosmochemists, however, advocate alternative interpretations of such data in order to comply with a perceived constraint, from theoretical considerations, that the nebula existed only for a much shorter time, usually stated as less than or equal to 10(exp 6) yr. In this paper, we review evidence relevant to solar nebula duration which is available through three different disciplines: theoretical modeling of star formation, isotopic data from meteorites, and astronomical observations of T Tauri stars. Theoretical models based on observations of present star-forming regions indicate that stars like the Sun form by dynamical gravitational collapse of dense cores of cold molcular clouds in the interstellar clouds in the interstellar medium. The collapse to a star and disk occurs rapidly, on a time scale of the order 10(exp 5) yr. Disks evolve by dissipating energy while redistributing angular momentum, but it is difficult to predict the rate of evolution, particularly for low mass (compared to the star) disks which nonetheless still contain enough material to account for the observed planetary system. There is no compelling evidence, from available theories of disk structure and evolution, that the solar nebula must have evolved rapidly and could not have persisted for more than 1 Ma. In considering chronoloically relevant isotopic data for meteorites, we focus on three methodologies: absolute ages by U-Pb/Pb-Pb, and relative ages by short-lived radionuclides (especially Al-26) and by evolution of Sr-87/Sr-86. Two kinds of meteoritic materials-refractory inclusions such as CAIs and differential meteorites (eucrites and augrites) -- appear to have experienced potentially dateable nebular events. In both cases, the most straightforward interpretations of the available data indicate nebular events spanning several Ma. We also consider alternative interpretations, particularly the hypothesis of radically heterogeneous distribution of Al-26, which would avoid these chronological interpretations. The principal impetus for such alternative interpretations seems to be precisely the obviation of the chronological interpretation (i.e., the presumption rather than the inference of a short (less than or equal to 1 Ma) lifetime of the nebula). Astronomical observations of T Tauri stars indicate that the presence of dusty disks is a common if not universal feature, that the disks are massive enough to accomodate a planetary system such as ours, and that at least some persist for 110(exp 7) yr or more. The results are consistent with the time scales inferred from the meteoritic isotopic data. They cannot be considered conclusive with regard to solar nebula time scales, however, in part because it is difficult to relate disk observations to processes that affect meteorites, and in part because the ages assigned for these stars could be wrong by a factor of several in either direction. We conclude that the balance of available evidence favors the view that the nebula existed and was active for at least several Ma. However, because the evidence is not definitive, it is important that the issue be perceived to be an open question, whose answer should be sought rather than presumed.

Podosek, Frank A.↗

Biexciton and trion dynamics in InP/ZnSe/ZnS quantum dots

Transient absorption (TA) and time-resolved photoluminescence (PL) spectroscopies have been used to elucidate the hole tunneling and Auger dynamics in biexcitons and negative trions in high-quality InP/ZnSe/ZnS quantum dots (QDs). In a previous paper [Nguyen et al., J. Phys. Chem. C 125, 15405–15414 (2021)], we showed that under high-intensity photoexcitation, two types of biexcitons are formed: those having two conduction band electrons and two valence band holes (designated as an XX state) and those having two conduction band electrons, one valence band hole, and an additional trapped hole (designated as an XT state). In the present paper, we show that both types of biexcitons can undergo Auger processes, with those of the XT state being a factor of four to five slower than those of the XX state. In addition, the trapped holes can undergo tunneling into the valence band, converting an XT state to an XX state. The relative amplitudes of the fast (XX) and slow (XT) components are different in the TA and PL kinetics, and these differences can be quantitatively understood in terms of oscillator strengths and electron–hole overlap integrals of each state. XT to XX hole tunneling rates are obtained from the comparison of the XT state lifetimes with those of the negative trions. This comparison shows that the tunneling times decrease with decreasing core size and shell thickness. Furthermore, these times are about 2 ns for the thinnest shell red-emitting QDs and decrease to 330 ps for QDs that luminesce in the yellow.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Reduced order models for thermal radiative transfer problems based on moment equations and data-driven approximations of the Eddington tensor

Here a new group of structure and asymptotic preserving reduced-order models (ROMs) for multidimensional nonlinear thermal radiative transfer (TRT) problems is presented. They are formulated by means of the nonlinear projective approach and data compression techniques. The nonlinear projection is applied to the Boltzmann transport equation (BTE) to derive a hierarchy of low-order moment equations. Approximation of the Eddington tensor that provides exact closure for the system of moment equations is found with projection-based data-driven methodologies. These include the (i) proper orthogonal decomposition (POD), (ii) dynamic mode decomposition (DMD) and (iii) a variant of the DMD. A parameterization is derived for this ROM for the temperature of radiation incoming to the problem domain (the radiation drive temperature). This parameterization is informed from results of a dimensionless study of the TRT problem. Analysis of the ROMs is performed on the classical Fleck-Cummings TRT multigroup test problem in 2D geometry with a radiation-driven Marshak wave. Numerical results are presented to demonstrate the performance of these ROMs for the simulation of evolving radiation and heat waves. Results show these models to be sufficiently accurate for practical computations with rather low-rank representations of the Eddington tensor. As the rank of the approximation is increased, the errors of solutions generated by the ROMs gradually decreases.

42 ENGINEERING↗

Structure and Dynamics of Coronal Plasma

Brief summaries of the four published papers produced within the present performance period of NASA Grant NAGW-4081 are presented. The full text of the papers are appended to the report. The first paper titled "Coronal Structures Observed in X-rays and H-alpa Structures" was published in the Kofu Symposium proceedings. The study analyzes cool and hot behavior of two x-ray events, a small flare and a surge. It was found that a large H-alpha surge appears in x-rays as a very weak event, while a weak H-alpha feature corresponds to the brightest x-ray emission on the disk at the time of the observation. Calculations of the heating necessary to produce these signatures, and implications for the driving and heating mechanisms of flares vs. surges are presented. The second paper "Differential Magnetic Field Shear in an Active Region" has been published in The Astrophysical Journal. The study compared the three dimensional extrapolation of magnetic fields with the observed coronal structure in an active region. Based on the fit between observed coronal structure throughout the volume of the region and the calculated magnetic field configurations, the authors propose a differential magnetic field shear model for this active region. The decreasing field shear in the outer portions of the AR may indicate a continual relaxation of the magnetic field with time, corresponding to a net transport of helicity outward. The third paper "Difficulties in Observing Coronal Structure" has been published in the journal Solar Physics. This paper discusses the evidence that the temperature and density structure of the corona are far more complicated than had previously been thought. The discussion is based on five studies carried out by the group on coronal plasma properties, showing that any one x-ray instrument does see all of the plasma present in the corona, that hot and cool material may appear to be co-spatial at a given location in the corona, and that simple magnetic field extrapolations provide only a poor fit to the observed structure. The fourth paper "Analysis and Comparison of Loop Structures Imaged with NIXT and Yohkoh/SXT" has been published in Astronomy and Astrophysics. This paper analyzes and compares a variety of coronal loops, deriving loop pressure and emission measure from loop models. They are able to determine the volume filling factor in the corona, which is found to be in the range 0.001 to 0.01 for compact loops, and of order 1 for large structures. The small values suggest highly filamented structures, especially at lower temperatures.

Golub, Leon↗

Soft phonon and the central peak at the cubic-to-tetragonal phase transition in SrTiO 3

The continuous displacive phase transition in SrTiO 3 near 𝑇 𝑐 ≈105 K features a central elastic peak in neutron-scattering investigations at temperatures above 𝑇 𝑐 , i.e., before the corresponding soft phonon mode is overdamped upon cooling. The origin of this central peak is still not understood. Here, in this work, we report an inelastic x-ray scattering investigation of the cubic-to-tetragonal phase transition in SrTiO 3 . We compare quantitatively measurements of the soft phonon mode on two differently grown samples and discuss the findings regarding results from thermodynamic and transport probes such as specific heat and thermal conductivity. Furthermore, we use inelastic x-ray scattering to perform elastic scans with both high momentum and milli-electronvolt energy-resolution and, thus, are able to separate elastic intensities of the central peak from low-energy quasielastic phonon scattering. Our results indicate that the evolution of the soft mode is similar in both samples though the intensities of the central peak differ by a factor of four. Measurements revealing anisotropic correlation lengths on cooling towards 𝑇 𝑐 , indicate that local properties of the crystals to which collective lattice excitations are insensitive are likely at the origin of the central elastic line in SrTiO 3 .

anharmonic lattice dynamics↗

Advances in Design Capabilities for Planetary Missions from the NASA Entry Systems Modeling and Instrumentation Portfolio

The Entry Systems Modeling project (ESM) is supported by both the NASA Space Technology and the Science Mission Directorates and focuses on developing simulation tools and validated models for characterizing the performance of entry systems tailored to planetary destinations across the Solar System. ESM is organized into six technical capability areas that together address all relevant factors related to spacecraft entry, as well as some aspects of descent: Thermal Protection System (TPS) Materials; Aerothermodynamics; Entry & Descent Vehicle Dynamics; Guidance, Navigation, and Control; Vehicle Systems Analysis; and Advanced Tools and Numerical Methods. Development within the capability areas is undertaken explicitly with a focus on transition and infusion to science missions, human exploration missions, and commercial space activities. The present talk details developments that specifically impact science missions, including simulation tool capabilities that aid in mission design and model development to understand entry system performance at a given destination. Examples of the successful infusion and transition of such project outcomes to science missions also are provided. Several simulation tool development efforts within ESM have resulted in new design capabilities for missions. One such outcome is improved toolsets for mission trajectory and concept of operations design. Specifically, an initiative to couple a leading tool for entry, ascent/descent, and orbital trajectory optimization (Program to Optimize Simulated Trajectories II or POST2) to those used within the Agency for interplanetary trajectory optimization (Copernicus and Monte) has made substantial progress, with the outcomes to date promising to allow efficient trajectory optimization across mission phases. Additionally, toolchains for the evaluation of vehicle performance during entry and descent have been developed that allow assessment of multi-dimensional aeroheating on detailed vehicle geometries, characterization of deployment and inflation of parachutes, and assessment of vehicle dynamic stability during descent. These capabilities are achieved by coupling diverse sets of physics together – material response, computational fluid dynamics, radiation, and vehicle dynamics – to suitably describe complex entry and descent phenomena. Several model development and validation efforts for specific destinations and entry regimes also are underway within the ESM project. For instance, new experimental capabilities to validate radiation models at low densities/high altitudes recently have been established with project support, specifically the Low-Density Shock Tube (LDST) at the NASA Ames Research Center Electric Arc Shock Tube (EAST) facility. The LDST is being leveraged to develop improved models of shock layer kinetics and radiation in Titan atmospheres, while future studies will be conducted in the LDST and the existing high velocity shock tube to provide validation data for radiation models of Venus, Ice Giants, and Mars atmospheres. Models describing the aerothermal and thermo-structural performance of Thermal Protection System (TPS) materials has been another focus, with multiscale modeling activities on-going for the two leading TPS materials applicable to a range of entry conditions and science missions: the Phenolic-Impregnated Carbon Ablator (PICA) and woven materials like 3D Mid-Density Carbon Phenolic (3MDCP). A continual effort is made to infuse and transition outcomes from ESM simulation tool and model development activities into relevant science missions. Significant progress has been made on this front, with missions such as Dragonfly, DAVINCI, and Mars Missions benefitting from project outcomes. The groundwork also is being laid to provide insights into forward looking missions to Gas/Ice Giants as well as for potential sample returns.

Justin Haskins↗

Modelling nearest neighbour distributions of biased tracers using hybrid effective field theory

ABSTRACT We investigate the application of hybrid effective field theory (HEFT) – which combines a Lagrangian bias expansion with subsequent particle dynamics from N-body simulations – to the modelling of k-nearest neighbour cumulative distribution functions (kNN-CDFs) of biased tracers of the cosmological matter field. The kNN-CDFs are sensitive to all higher order connected N-point functions in the data, but are computationally cheap to compute. We develop the formalism to predict the kNN-CDFs of discrete tracers of a continuous field from the statistics of the continuous field itself. Using this formalism, we demonstrate how kNN-CDF statistics of a set of biased tracers, such as haloes or galaxies, of the cosmological matter field can be modelled given a set of low-redshift HEFT component fields and bias parameter values. These are the same ingredients needed to predict the two-point clustering. For a specific sample of haloes, we show that both the two-point clustering and the kNN-CDFs can be well-fit on quasi-linear scales (≳ 20h−1Mpc) by the second-order HEFT formalism with the same values of the bias parameters, implying that joint modelling of the two is possible. Finally, using a Fisher matrix analysis, we show that including kNN-CDF measurements over the range of allowed scales in the HEFT framework can improve the constraints on σ8 by roughly a factor of 3, compared to the case where only two-point measurements are considered. Combining the statistical power of kNN measurements with the modelling power of HEFT, therefore, represents an exciting prospect for extracting greater information from small-scale cosmological clustering.

79 ASTRONOMY AND ASTROPHYSICS↗

Development of High-efficiency and Cost-effective Forged Ingot Niobium Technology for Science Frontiers and Accelerator Applications

Development of Forged Ingot Niobium Technology: Worlds science frontier programs and SRF accelerator applications demand high performance and cost-effective SRF accelerator technology [1-8]. Fine-grain (FG) and Large-grain (LG) ingot niobium technologies have been very well developed and implemented in all the present-day accelerator projects. However, forged ingot niobium technology which is the focus of this development proposal will be much more cost-effective and expected to have several technical advantages. FG niobium sheet production is very complex involving more than ten processing steps making them prone to contamination. As a result, they are very expensive to produce and require stringent QA procedure to be ready for SRF cavity production. The accelerating cavity process steps are also numerous and require strict procedures in order to achieve high accelerating gradients and quality factors needed for science frontier programs. LG niobium disc production, directly sliced from the ingot, is relatively simple and straight forward to keep surface cleanness. The disc production cost is significantly low compared to FG niobium sheet production. However, there are (some) draw backs due to non-homogeneity of the grain boundary distribution, resulting in non-uniform mechanical properties and complex cavity fabrication, although the LG cavities achieve the expected high-gradient performance goals with lower cost. Medium-grain (MG) niobium disk production may be realized with a new approach/process, the disc directly sliced from the forged ingot, involves a simpler process steps contributing major production cost reduction [9]. These discs are expected to be superior as they tend to be homogenous with uniform sub millimeter grains and mechanical properties. We are eagerly looking forward to developing the forged ingot niobium SRF accelerator technology for the benefit of the world-wide science frontier programs, green energy subcritical nuclear energy systems and a wide variety of industrial applications including the production of radio isotopes and nuclear transmutation applications. Measurement of thermal characteristics of the forged ingot niobium: Measurement of the thermal diffusivity, D, of superconducting MG niobium is important to be understood in comparison with FG sheet and LG disc, as well as that of advanced composite material of Nb3Sn film sputtered on forged ingot Nb, which will be determined using transient pump-probe thermo-modulation [10,11]. Transient thermo-modulation is based on using an ultrafast laser pulse to heat the superconducting materials by a few K, then a synchronized laser pulse probes the reflectance of the heated material. For thin films on a substrate (e.g, 100-nm Nb3Sn on Nb), it takes <100 ps for the heat to reach the substrate by diffusion. Therefore, an ultrafast method is needed to probe D of the studied material. D will be measured from room temperature to liquid helium temperatures. Fundamental Research: The increase of rf loss in SRF cavities is related to trapping of residual magnetic field during the cavity cool-down. The study suggested that the micro structure plays the role in flux trapping sensitivity. The research includes the flux trapping and expulsion study as forged ingot niobium goes through several mechanical deformations, crystallization leading to the optimal SRF cavity performance. Furthermore, the cavity made from FG, MG, and LG sheet/disc will be compared to understand the optimal re-crystallization temperature that cavity needed to be heat treated which minimize the flux trapping and increase SRF cavity performance. References: 1. S. Belomestnykh, Overview of recent SRF developments for ERLs, presented at the SRF 2015, Whistler, BC, Canada (2015). 2. A. Yamamoto, M. Yamanaka and G. Myneni, Ingot Nb based SRF Technology for the International Linear Collider, in Science and Technology of Ingot Niobium for Superconducting Radio Frequency Applications, AIP Conf. Proc. 1687, 030005-1 ? 03005-6, 2015 3. Report of the Workshop on Energy and Environmental Applications of Accelerators, DOE Workshop Report. https://science.osti.gov/-/media/hep/pdf/Reports/2020/CASM_WorkshopReport.pdf? la=en&hash=AEB0B318ED0436B1C5FF4EE0FDD6DEB84C2F15B2 4. G. Ciovati, et al., Design of a cw, low-energy, high-power superconducting linac for environmental applications, Phys. Rev. Accel. Beams 21, 091601 (2018). 5. P. Dhakal, et al., Effect of high temperature heat treatments on the quality factor of a large-grain superconducting radio-frequency niobium cavity, Phys. Rev. ST Accel. Beams 16, 042001 (2013). 6. P. Kneisel et al., Review of ingot niobium as a material for superconducting radio frequency accelerating cavities, Nuclear Instruments and Methods in Physics Research A 774, 133 (2015). 7. G. Ciovati, P. Dhakal, and G. R, Myneni, Superconducting radio-frequency cavities made from medium and low-purity niobium ingots, Supercond. Sci. Technol. 29, 064002 (2016). 8. M. Drury et al., commissioning of the prototype C75 cavities in a CEBAF cryomodule, in Proc. of IPAC 2018, Vancouver, BC, Canada (2018) 9. Feasibility of forged-ingot niobium disc and SRF cavity fabrication technology recently demonstrated in cooperation of ATI, BSCE, and KEK (2020). 10. Hani E. Elsayed-Ali, ?Measurements of heat transport in thin films by ultrafast laser-based techniques,? 3rd International Conference on Thermal Issues in Emerging Technologies Theory and Applications, Cairo, Egypt, pp. 347 ? 350 (2010). DOI: 10.1109/ThETA17616.2010 11. W. M. G. Ibrahim, H. E. Elsayed-Ali, M. Schinn, and C. A. Bonner, Jr., ?Ultrafast investigation of electron dynamics in multilayer metals,? Int. J. Heat and Mass Transfer, 47(10?11), 2261?2268 (2004).

Myneni, G.↗

Metabolic Interactions between Brachypodium and Pseudomonas fluorescens under Controlled Iron-Limited Conditions

Plant iron (Fe) nutritional status has a significant impact on rhizosphere microbial communities. While this effect has been attributed to alterations in the composition of root exudates, the underlying mechanisms are not known. Here, we investigated the effect of Fe deficiency on the interactions between the grass Brachypodium distachyon and the common soil bacteria Pseudomonas fluorescens SBW25. Increased phytosiderophore production was the most significant response of Brachypodium root exudation to Fe deficiency. We observed upregulated expression of phytosiderophore biosynthesis genes but lower accumulated exudate concentrations in the presence of Pseudomonas, indicating that the bacteria degrade these phytosiderophores. Pseudomonas did not produce endogenous siderophores under the low Fe conditions. Rather, the bacterial transcriptome revealed upregulation of four genes in response to Fe deficiency that contain motifs associated with cellular uptake of small molecules. Collectively, these results suggest that rhizosphere Pseudomonas fluorescens may take up phytosiderophores produced by grasses in response to Fe deficiency, and we propose target genes that may be involved. Our findings provide insight into the molecular basis for the exchange of C, N, and Fe between plants and bacteria under Fe deficient conditions. These interactions may contribute to differences in the rhizosphere microbial community structure across soil pH regimes.

Boiteau, Rene M.↗

Predicting Dynamic-to-Static Correction Factor from Petrophysical Data and Chemostratigraphy using Unsupervised Machine Learning

Estimating static mechanical properties of stratigraphic layers is critical for optimizing subsurface engineering applications. To estimate dynamic-to-static correction factor F ds (static-to-dynamic Young’s modulus ratio) across the Caney shale interval in Oklahoma, USA, we integrated triaxial test measurements and petrophysical data, including well logs and X-ray fluorescence (XRF) using unsupervised machine learning (ML). We used a novel workflow that includes principal component analysis (PCA) to reduce data set dimensionality of well logs and XRF data sets—both separately and combined—creating three scenarios, and later applied inverse distance weighting (IDW) to derive F ds profiles for these scenarios. Furthermore, we applied K-means clustering on each scenario to predict depositional facies, and built a stiffness zonation profile through chemostratigraphic analysis of the terrigenous elements to validate the predicted F ds . The predicted F ds profile from each scenario using the PCA-IDW method was compared with the constant F ds approach from our previous study by calculating the root mean square error (RMSE). The combined data sets scenario yielded the lowest RMSE value of 0.113, while the RMSE values for the well logs and XRF scenarios were 0.131 and 0.129, respectively. In addition, the predicted F ds from the XRF scenario well-matched the stiffness zonation from the chemostratigraphic analysis that was built using the optimized K-means clustering of nine clusters for that scenario. These methods and findings offer a valuable tool for refining lithological classification and improving the F ds profile, potentially enhancing drilling and stimulation strategies for subsurface energy engineering applications.

clastic rock↗

Examining the vertical heterogeneity of aerosols over the Southern Great Plains

Abstract. Atmospheric aerosols affect the global energy budget by scattering and absorbing sunlight (direct effects) and by changing the microphysical structure, lifetime, and coverage of clouds (indirect effects). Both aerosol direct and indirect effects are affected by the vertical distribution of aerosols in the atmosphere, which is further influenced by a range of processes, such as aerosol dynamics, long-range transport, and entrainment. However, many observations of these processes are based on ground measurements, limiting our ability to understand the vertical distribution of aerosols and simulate their impact on clouds and climate. In this work, we examined the vertical heterogeneity of aerosols over the Atmospheric Radiation Measurement (ARM) Southern Great Plains (SGP) using data collected from the Holistic Interactions of Shallow Clouds, Aerosols and Land Ecosystems (HI-SCALE) campaign. The vertical profiles of meteorological and aerosol physiochemical properties up to 2500 m above are examined based on the 38 flights conducted during the HI-SCALE campaign. The aerosol properties over the SGP show strong vertical heterogeneity and seasonal variabilities. The aerosol concentrations at the surface are the highest due to strong emissions at ground level. In general, the mode diameter of aerosols during summer (∼ 100 nm) is larger than that during spring (∼ 30 nm), a result of enhanced condensational growth due to enriched volatile organic compounds in summer. The concentration of aerosols below 30 nm in the boundary layer (BL) (e.g., below 1000 m) during spring is higher than that during summer, a result of the stronger new particle formation (NPF) events due to the reduced condensation sink in spring. In the BL, the size of the aerosols gradually increases with altitude due to condensational growth and cloud processing. However, the chemical composition of the aerosols remained similar, with organics and sulfates representing 59.8 ± 2.2 % and 22.7 ± 2.1 %, respectively, of the total mass in the BL. Through the vertical profiles of aerosol properties, we observed NPF events in the upper BL during 7 out of 38 research flights, where the newly formed particles continue to grow as they are mixed down to the surface. There is also an indication that deep convection brings aerosols from the free troposphere (FT) to the surface, where they grow to contribute to the cloud condensation nuclei (CCN). Overall, the vertical heterogeneity of aerosols over the SGP is influenced by aerosol dynamics (new particle formation, growth, and cloud processing) and transport processes (mixing in the BL, long-range transport, entrainment, and convective downward transport). Case studies showing the influence of these factors are discussed.

54 ENVIRONMENTAL SCIENCES↗

Disruption of histone acetylation homeostasis reveals multilayered chromatin regulation for transcriptional resiliency

Background Epigenetic modifications, nucleosome occupancy, and three-dimensional chromatin architecture collectively create a multi-layered, highly interactive regulatory system for controlling genomic functionality. Dysregulation of epigenetic processes leads to a plethora of abnormalities including disease states. Therapies focused on epigenetic modulation can alter gene expression to correct dysfunction, though the perpetuation of these states and the relationships among chromatin regulatory layers is not well understood. Results Here, we investigated global and local chromatin structural and functional responses after acute histone deacetylase inhibitor treatment (suberoylanilide hydroxamic acid) in lung cancer cells across time. Treatment substantially increased global histone acetylation resulting in a pervasive but not distinctive signature. The spread of acetylation did not significantly impact global chromatin accessibility, and nucleosome remodeling largely occurred at finer scales in functionally relevant genomic regions. Indeed, both H 3 K 4 trimethylation, a mark of active transcription, and gene expression changes were altered in a controlled locus-specific manner, suggesting aberrant acetylation indirectly leads to balanced and bidirectional gene expression profiles from tighter regulation of other chromatin features. HDACi treatment induced (13%) genomic rearrangement in chromatin compartmentalization and moderate weakening of topologically associating domains. Conclusions Continuous wavelet analysis of these features demonstrates that scale-dependent, locus-specific factors influence the relationship between chromatin architecture and functional output, suggesting that regulation of transcription and nucleosome remodeling is not entirely (nor linearly) dependent upon large scale compartment exchange. Structural and functional responses are most pronounced early after treatment with partial persistence of differential local chromatin features and expression later in time; this highlights the plasticity of chromatin regulation, which may have implications for the efficacy of epigenetic treatments. These results demonstrate the effectiveness of multi-layered regulation of transcription: in resilient systems, disruption of one chromatin feature does not distort the regulation of other features in supporting a transcriptional program that allows for survival.

59 BASIC BIOLOGICAL SCIENCES↗

Covalent inhibition of hAChE by organophosphates causes homodimer dissociation through long-range allosteric effects

Acetylcholinesterase (EC 3.1.1.7), a key acetylcholine-hydrolyzing enzyme in cholinergic neurotransmission, is present in a variety of states in situ, including monomers, C-terminally disulfide-linked homodimers, homotetramers, and up to three tetramers covalently attached to structural subunits. Could oligomerization that ensures high local concentrations of catalytic sites necessary for efficient neurotransmission be affected by environmental factors? Using small-angle X-ray scattering (SAXS) and cryo-EM, we demonstrate that homodimerization of recombinant monomeric human acetylcholinesterase (hAChE) in solution occurs through a C-terminal four-helix bundle at micromolar concentrations. We show that diethylphosphorylation of the active serine in the catalytic gorge or isopropylmethylphosphonylation by the R P enantiomer of sarin promotes a 10-fold increase in homodimer dissociation. We also demonstrate the dissociation of organophosphate (OP)-conjugated dimers is reversed by structurally diverse oximes 2PAM, HI6, or RS194B, as demonstrated by SAXS of diethylphosphoryl-hAChE. However, binding of oximes to the native ligand-free hAChE, binding of high-affinity reversible ligands, or formation of an S P -sarin-hAChE conjugate had no effect on homodimerization. Dissociation monitored by time-resolved SAXS occurs in milliseconds, consistent with rates of hAChE covalent inhibition. OP-induced dissociation was not observed in the SAXS profiles of the double-mutant Y337A/F338A, where the active center gorge volume is larger than in wildtype hAChE. These observations suggest a key role of the tightly packed acyl pocket in allosterically triggered OP-induced dimer dissociation, with the potential for local reduction of acetylcholine-hydrolytic power in situ. Computational models predict allosteric correlated motions extending from the acyl pocket toward the four-helix bundle dimerization interface 25 Å away.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Trajectory Engineering with Modular Patched Conics for Entry Systems and TPS (TEMPEST)

Brief Presenter Biography (35 word limit): Bohdan Wesely is an Aerospace Engineer in the Entry Systems and Technology Division at Ames. He has worked on a variety of projects for NASA including integrated TPS (thermal protection system) flight hardware deliveries and testing services for commercial partners. Introduction: TEMPEST is a new trajectory analysis framework that is designed to fill the gap between dedicated flight mechanics tools and aerothermal and TPS sizing tools. The project started as an SJSU master’s thesis and has since evolved into a general conceptual design tool capable of studying a wide variety of entry problems. Development is ongoing in the Entry Systems and Technology Division at NASA ARC. Why TEMPEST: Space missions involving entry into a planetary atmosphere involve a series of unique requirements across multiple disciplines. Whether it is traditional entry descent and landing (EDL), or aerocapture, the vehicle must navigate to its target landing location or orbit state, and the TPS must protect the payload during entry. The design process typically involves iterative handoffs between various flight mechanics, flow solver, and material response level tools. During the early conceptual phase, a wide variety of feasible trajectories are simulated in a Monte Carlo scenario which broadly satisfy the mission or landing requirements. Next, computational fluid dynamics (CFD), direct simulation Monte Carlo (DSMC), and other flow solver analyses are performed at various key trajectory points to generate an aero-database, heating and TPS design requirements also emerge at this stage. At this point, with updated aerodynamics from the various flow solvers, trajectories can be re-run, this in turn can change the required freestream conditions for the CFD tools, and as a project progresses, these analyses converge, and uncertainty is reduced. However, there is always a “hand-off” occurring between two inherently coupled phenomena. Analysis Description: One of the goals with TEMPEST is to use a variety of first principles estimation methods coupled with an atmosphere model to predict vehicle aerothermodynamics across the entire flight regime while propagating a 3 or 6 degree of freedom (DoF) trajectory. Aerodynamics methods include modified Newtonian, Maxwell and Cercignani- Lampis-Lord (CLL) for continuum, transitional, and free molecular flow regimes. Aerothermodynamics include boundary layer and reference enthalpy methods, and Mutation++ for non-equilibrium chemistry modeling. TEMPEST is also capable of stitching multiple trajectory segments together to study mission scenarios like multi-pass aerocapture and aero-gravity assists. Most of the program is implemented in MATLAB using modern system objects, it relies on several C++ shared libraries for supporting tools like Gmsh, the Global Reference Atmospheric Model (GRAM), and Mutation++. The various first principles aerothermal estimation methods are discretized across either a structured axisymmetric panel mesh or an unstructured tri-mesh generated from an open-source tool such as Gmsh, this allows solutions on the same mesh to be compared across tools such as CB-Aero. CFD Coupling. A physics-aware, gaussian process CFD anchoring scheme is proposed to adjust the various first principles methods as a CFD database is populated. One goal for this anchoring module is to inform the project where CFD should be run. Full knowledge of the entire trajectory, atmosphere, and aerothermodynamics allows for easier identification of high sensitivity areas and uncertainty quantification. While the first principles effects are well known and proven accurate in existing tools such as CB- Aero and Cart3D, a physics aware CFD anchoring scheme increases tool credibility across a project lifecycle. Material Response Modeling. Correct TPS sizing is critical for optimizing mass for science payloads and ensuring mission success. The process typically involves a thermal analysis along the trajectory with surface heating environments as a boundary condition. Several design constraints are maximum bondline temperature and maximum recession with various margining techniques. The material response tool FIAT, developed out of NASA Ames, is currently being integrated into the TEMPEST environment. TPS recession, shape change, mass loss, and mass property alteration are all factors that can perturb an entry trajectory. For missions like Mars 2020, recession was minimal and was safely handled separately as a post process. For missions such as Jupiter Galileo with a high TPS mass fraction or asteroid entries, recession plays a major role. The proposed fully coupled scheme is to use an epoch-based approach where the trajectory integration is halted after a recession threshold, the energy balance and FIAT are solved at each panel, the mesh, aerodynamics, and mass properties are updated, and the trajectory continues. Several computational tradeoffs have been made during the development of TEMPEST to limit the cost of a single trajectory and preserve its utility as a conceptual, rapid iteration tool. Conclusion: Development of TEMPEST is ongoing and the project is still in its infancy. This talk aims to showcase its unique capabilities to support future NASA entry systems missions.

Bohdan O Wesely↗

Progress on Computational Modeling of Water-Based NSTF (FY2021)

This report documents the FY21 progress and achievements made in the computational analyses of the water-based NSTF. Both system-level and high-fidelity Computational Fluid Dynamics (CFD) analyses were performed to gain a complete understanding of the complex flow and heat transfer phenomena in natural convection systems. The progress on the waterbased NSTF experimental testing is summarized in a companion report (ANL-ART-230). As a continuation of progress from previous years, in FY21 the RELAP5 model of the NSTF was first updated to include a representative heated cavity that incorporated convection and conduction means of heat transfer. Two different cavity models were developed, one that models the radiation heat exchange among all surfaces in one enclosure (Cavity Model 1), and another that employs multiple radiation enclosures with each considering the surfaces at one axial level (Cavity Model 2). This updated RELAP5 deck was benchmarked with single-phase test data to tune form loss coefficients of the elbows and tees, along with heat transfer coefficients within the cavity and off the external insulation panels. This tuned model was then found to accurately predict fluid temperatures within 2.5% and both system and riser flow rates within 6% during single-phase, steady-state simulations. For transient simulations, there is a slight over prediction of the flow rate, fluid temperatures, and heater temperatures during the heat-up period, which indicate that the transient heat loss may be underestimated. Following, the capabilities of RELAP5-3D were examined, which feature a conduction enclosure model that is not present in the current version of RELAP5-MOD3.3 used for all previous NSTF simulations. As an initial comparison of the two codes, single-phase simulations were run that used similar input decks. The results indicate that the single-phase flow predicted by the two codes was very similar, however RELAP5-3D appears to predict a higher system flow during the two-phase transient when compared to the flow rates predicted by RELAP5-MOD3.3. Furthermore, RELAP5-3D run did not capture the density wave oscillations or geysering phenomena, which are large oscillation flow instabilities observed in the experimental facility. To further the prediction capabilities for capturing two-phase instabilities, Options 55, 57, 58, 61, which are implemented by default in RELAP5-MOD3.3 but not in RELAP5-3D, were investigated. When enabling Option 61, RELAP5-3D agrees well with MOD3.3 in predicting the total system flow, while other options have negligible effect on the predicted total system flow by RELAP5-3D. However, none of these options enables RELAP5-3D to produce the same flow instabilities. For future steps, efforts are currently underway to investigate RELAP5-3D’s different behavior in predicting low-pressure two-phase instabilities. STAR-CCM+ was used to perform CFD analysis of the water-based test facility and provide simulation results for comparisons to experimental data. Efforts first focused on describing the characteristics of flow within the heated cavity. A study was performed on whether possible leakage flow between the two sides of the cavity could substantially impact and explain the results. An additional second assumption was examined which defined adiabatic side walls, so physical insulation structures were added to the models to allow conduction across this outer insulation. The results suggest that potential porosity of the insulation could be a major factor in the temperature distribution within the cavity and should be considered in any studies where it is desirable to know the cavity wall temperatures to higher accuracy.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Comparability of Liquid Chromatography Tandem Mass Spectrometry Analysis of Dissolved Organic Matter across Laboratories

Non-targeted liquid chromatography tandem highresolution mass spectrometry (LC−MS/MS) is increasingly applied for the structure-resolved chemical analysis of dissolved organic matter (DOM). With new developments in MS instrumentation and analysis software, the approach has gained substantial momentum over the past decade. However, achieving high-quality analytical data that is reproducible and comparable across laboratories can be a bottleneck in non-targeted metabolomics and organic matter chemical analysis, especially for data reuse in repository-scale analyses. Understanding the capabilities as well as challenges of comparing LC−MS/MS data from different laboratories is necessary for inferring global trends from public data sets. To illuminate instrumentation factors that drive differences and variability, we used a standardized data analysis pipeline, including classical (CMN) and featurebased molecular networking (FBMN), to analyze data from a ring trial by 24 laboratories on identical sample sets of algal and DOM extracts that were mixed in predefined concentrations and spiked with standards. Our results showed that data sets from similar mass spectrometer types with unified instrument parameters were qualitatively comparable, resolving the same general trends and shared mass spectral features. Interlaboratory comparability was best for high-intensity features, while low-intensity features showed greater detection variability. Our analysis also highlights challenges when comparing data from instruments with different acquisition rates or operating with less standardized methods. Lastly, we provide recommendations for data integration, public data sharing, standardization, and best practices for standardized LC−MS/MS data acquisition, which will be critical for long-term time series and intercomparability of DOM chemical analyses.

DOM↗

Integrating New Arctic Plant Functional Types in a Land Surface Model Using Above- and Belowground Field Observations: Modeling Archive

This Modeling Archive is in support of an NGEE Arctic publication "Integrating New Arctic Plant Functional Types in a Land Surface Model Using Above- and Belowground Field Observations". We used field observations of biomass and leaf traits (Salmon et al., 2019b) across a gradient of plant communities on the Seward Peninsula in northwest Alaska (Breen et al., 2020; Iversen et al., 2017) to replace the original ELM configuration with nine, arctic-specific PFTs. Original arctic PFTs in the model were (1) broadleaf deciduous boreal shrub and (2) C3 arctic grass. New PFTs were (1) lichen, (2) bryophyte, (3) evergreen dwarf shrub, (4) deciduous dwarf shrub, (5) deciduous low shrub, (6) deciduous low to tall shrub, (7) alder shrub, (8) forb, and (9) graminoid. New PFTs were parameterized and evaluated using site-level trait and biomass measurements (Salmon et al., 2019b), root C:N ratios and rooting depth patterns (Salmon et al., 2019c), and root biomass (Salmon et al., 2020). This archive contains forcing data and model output from ELM simulations conducted at the Kougarok Hillslope site (Kougarok Road Mile Marker 64). Simulations were conducted for the Kougarok Hillslope site using meteorological driving data from the Scenarios Network for Alaska and Arctic Planning (SNAP) downscaled climate projection dataset using NCAR-CCSM forcing (Bieniek et al., 2020 dataset; Walsh et al., 2018). The archive includes three versions of model simulations representing a progression from the original model configuration to an Arctic-specific configuration (see Output section below). Simulation 1 used grid cell data from a global E3SM configuration, including the fractional area of E3SM PFTs assigned to the grid cell containing the Kougarok Hillslope site in global simulations. This simulation did not distinguish between different plant communities on the Kougarok Hillslope, but instead used a single point simulation to represent the entire area. Simulation 2 used default E3SM PFT definitions combined with adjusted depth to bedrock for plant communities with shallow rocky layers to represent the role of abiotic soil factors in driving site differences (based on depth measurements of Iversen et al., 2019a), and adjusted the relative areas of the broadleaf deciduous boreal shrub and C3 arctic grass PFTs to reflect the observed spatial coverage of shrub and non-shrub PFTs across Kougarok Hillslope plant communities. Simulation 3 used the new arctic PFT definitions and parameterizations based on the vegetation types present at the site, along with the adjusted soil depths used in Simulation 2. Included are *.pdf, *.nc (NetCDF), *tar.gz, *.py, and *.bash files. We would like to thank Mary's Igloo Native Corporation for allowing us to perform this research on their land and giving us the opportunity to share this research with their community. Thanks to Shawn Serbin and Alistair Rogers for helpful discussions. Holly Vander Stel, Joanne Childs, and Stan Wullschleger helped with collection of field data. The Next-Generation Ecosystem Experiments: Arctic (NGEE Arctic), was a research effort to reduce uncertainty in Earth System Models by developing a predictive understanding of carbon-rich Arctic ecosystems and feedbacks to climate. NGEE Arctic was supported by the Department of Energy's Office of Biological and Environmental Research. The NGEE Arctic project had two field research sites: 1) located within the Arctic polygonal tundra coastal region on the Barrow Environmental Observatory (BEO) and the North Slope near Utqiagvik (Barrow), Alaska and 2) multiple areas on the discontinuous permafrost region of the Seward Peninsula north of Nome, Alaska. Through observations, experiments, and synthesis with existing datasets, NGEE Arctic provided an enhanced knowledge base for multi-scale modeling and contributed to improved process representation at global pan-Arctic scales within the Department of Energy's Earth system Model (the Energy Exascale Earth System Model, or E3SM), and specifically within the E3SM Land Model component (ELM).

54 ENVIRONMENTAL SCIENCES↗

Light Water Sustainability Program: Optimizing Information Automation Using a New Method Based on System-Theoretic Process Analysis

This report describes the interim progress for research supporting the design and optimization of information automation systems for nuclear power plants. Much of the domestic nuclear fleet is currently focused on modernizing technologies and processes, including transitioning toward digitalization in the control room and elsewhere throughout the plant, along with a greater use of automation, artificial intelligence, robotics, and other emerging technologies. While there are significant opportunities to apply these technologies toward greater plant safety, efficiency, and overall cost-effectiveness, optimizing their design and avoiding potential safety and performance risks depends on ensuring that human-performance-related organizational and technical design issues are identified and addressed. This report describes modeling tools and techniques, based on sociotechnical system theory, to support these design goals and their application in the current research effort. The report is intended for senior nuclear energy stakeholders, including regulators, corporate management, and senior plant management. We have developed and employed a method to design an optimized information automation ecosystem (IAE) based on the systems-theoretic constructs underlying sociotechnical systems theory in general and the Systems-Theoretic Accident Modeling and Processes (STAMP) approach in particular. We argue that an IAE can be modeled as an interactive information control system whose behavior can be understood in terms of dynamic control and feedback relationships amongst the system’s technical and organizational components. Up to this point, we have employed a Causal Analysis based on STAMP (CAST) technique to examine a performance- and safety-related incident at an industry partner’s plant that involved the unintentional activation of an emergency diesel generator. This analysis provided insight into the behavior of the plant’s current information control structure within the context of a specific, significant event. Our ongoing analysis is focused on identifying near-term process improvements and longer-term design requirements for an optimized IAE system. The latter analyses will employ a second STAMP-derived technique, System-Theoretic Process Analysis (STPA). STPA is a useful modeling tool for generating and analyzing actual or potential information control structures. Finally, we have begun modeling plantwide organizational relationships and processes. Organizational system modeling will supplement our CAST and STPA findings and provide a basis for mapping out a plantwide information control architecture. CAST analysis findings indicate an important underlying contributor to the incident under investigation, and a significant risk to information automation system performance, was perceived schedule pressure, which exposed weaknesses in interdepartmental coordination between and within responsible plant organizations and challenged the resilience of established plant processes, until a human caused the initiating event. These findings are discussed in terms of their risk to overall system performance and their implications for information automation system resilience and brittleness. We present two preliminary information automation models. The proactive issue resolution model is a test case of an information automation concept with significant near-term potential for application and subsequent reduction in significant plant events. The IAE model is a more general representation of a broader, plantwide information automation system. From our results, we have generated a set of preliminary system-level requirements and safety constraints. These requirements will be further developed over the remainder of our project in collaboration with nuclear industry subject matter experts and specialists in the technical systems under consideration. Additionally, we will continue to pursue the system analyses initiated in the first part of our effort, with a particular emphasis on STPA as the main tool to identify weak or weakening control structures that affect the resilience of organizations and programs. Our intent is to broaden the scope of the analysis from an individual use case to a related set of use cases (e.g., maintenance tasks, compliance tasks) with similar human-system performance challenges. This will enable more generalized findings to refine the Proactive Issue Resolution and IAE models, as well as their system-level requirements and safety constraints. We will use organizational system modeling analyses to supplement STPA findings and model development. We conclude the report with a set of summary recommendations and an initial draft list of system-level requirements and safety constraints for optimized information automation systems.

99 GENERAL AND MISCELLANEOUS↗