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At least 1,729 records · Page 96

New tools for the analysis and validation of cryo-EM maps and atomic models

Recent advances in the field of electron cryomicroscopy (cryo-EM) have resulted in a rapidly increasing number of atomic models of biomacromolecules that have been solved using this technique and deposited in the Protein Data Bank and the Electron Microscopy Data Bank. Similar to macromolecular crystallography, validation tools for these models and maps are required. While some of these validation tools may be borrowed from crystallography, new methods specifically designed for cryo-EM validation are required. Here, new computational methods and tools implemented in PHENIX are discussed, including d 99 to estimate resolution, phenix.auto_sharpen to improve maps and phenix.mtriage to analyze cryo-EM maps. It is suggested that cryo-EM half-maps and masks should be deposited to facilitate the evaluation and validation of cryo-EM-derived atomic models and maps. The application of these tools to deposited cryo-EM atomic models and maps is also presented.

59 BASIC BIOLOGICAL SCIENCES↗

Survey of DAKOTA's V&V Capabilities in the Simulation of Residual Stresses in a Simple Composite Structure

Process-induced residual stresses occur in composite structures composed of dissimilar materials. As these residual stresses can result in fracture, their consideration when designing composite parts is necessary. However, the experimental determination of residual stresses in prototype parts can be time and cost prohibitive. Alternatively, it is possible for computational tools to predict potential residual stresses. Therefore, a process modeling methodology was developed and implemented into Sandia National Laboratories' SIERRA/SolidMechanics code. This method can be used to predict the process-induced stresses in any composite structure, regardless of material composition or geometric complexity. However, to develop confidence in these predictions, they must be rigorously validated. Specifically, sensitivity studies should be completed to define which model parameters are critical to the residual stress predictions. Then, the uncertainty associated with those critical parameters should be quantified and processed through the model to develop stress-state predictions encompassing the most important sources of physical variability. Numerous sensitivity analysis and uncertainty quantification methods exist, each offering specific strengths and weaknesses. Therefore, the objective of this study is to compare the performance of several accepted sensitivity analysis and uncertainty quantification methods during the manufacturing process simulation of a composite structure. The examined methods include simple sampling techniques as well as more sophisticated surrogate approaches. The computational costs are assessed for each of the examined methods, and the results of the study indicate that the surrogate approaches are the most computationally efficient validation methods and are ideal for future residual stress investigations.

36 MATERIALS SCIENCE↗

Use of machine learning for a helium line intensity ratio method in Magnum-PSI

Optical emission spectroscopy (OES) of helium (He) line intensities has been used to measure the electron density, ne, and temperature, Te, in various plasma devices. In this study, a neural network with five hidden layers is introduced to model the relation between the OES data and ne/Te from laser Thomson scattering in the linear plasma device Magnum-PSI and compared to multiple regression analysis. It is shown that the neural network reduces the residual errors of prediction values (ne and Te) less than half those of the multiple regression analysis. We checked two different data splitting methods for training and validation data, i.e., with and without considering the unit of discharge. A comparison of the splitting methods suggests that the residual error will decrease to ~10% even for a new discharge data when accumulating a sufficient data set.

Kajita, Shin↗

Development and validation of an advanced low-order panel method

A low-order potential-flow panel code, PMARC, for modeling complex three-dimensional geometries, is currently being developed at NASA Ames Research Center. The PMARC code was derived from a code named VSAERO that was developed for Ames Research Center by Analytical Methods, Inc. In addition to modeling potential flow over three-dimensional geometries, the present version of PMARC includes several advanced features such as an internal flow model, a simple jet wake model, and a time-stepping wake model. Data management within the code was optimized by the use of adjustable size arrays for rapidly changing the size capability of the code, reorganization of the output file and adopting a new plot file format. Preliminary versions of a geometry preprocessor and a geometry/aerodynamic data postprocessor are also available for use with PMARC. Several test cases are discussed to highlight the capabilities of the internal flow model, the jet wake model, and the time-stepping wake model.

Ashby, Dale L.↗

Beyond Guesswork: Code Verification for Acoustic Duct Mode Prediction

The code used in the work (Swirl) is a frequency-domain linearized Euler equation solver that is designed to predict the effect of acoustic liners on acoustic modes propagating in realistic sheared and swirling mean flows, guiding the design of more efficient liner configurations. The purpose of this study is to validate Swirl using the Method Of Manufactured Solutions (MMS). This study also investigated the effect of the integration and spatial differencing methods on the convergence for a given Manufactured Solution. In addition, the effect of boundary condition implementation was tested. Through rigorous validation of the Swirl code using the MMS, this research underscores the significance of integration and spatial differencing methods on convergence, evaluates boundary condition implementations, and systematically assesses the impact of various filters.

Code Verification↗

Properties of a Formal Method for Prediction of Emergent Behaviors in Swarm-based Systems

Autonomous intelligent swarms of satellites are being proposed for NASA missions that have complex behaviors and interactions. The emergent properties of swarms make these missions powerful, but at the same time more difficult to design and assure that proper behaviors will emerge. This paper gives the results of research into formal methods techniques for verification and validation of NASA swarm-based missions. Multiple formal methods were evaluated to determine their effectiveness in modeling and assuring the behavior of swarms of spacecraft. The NASA ANTS mission was used as an example of swarm intelligence for which to apply the formal methods. This paper will give the evaluation of these formal methods and give partial specifications of the ANTS mission using four selected methods. We then give an evaluation of the methods and the needed properties of a formal method for effective specification and prediction of emergent behavior in swarm-based systems.

Rouff, Christopher↗

1 H NMR Quantification of Aromatic Monomers from Reductive Catalytic Fractionation

Reductive catalytic fractionation (RCF) can produce high yields of aromatic monomers from lignin in native biomass. Quantification of these aromatic monomers is a well-known but demanding task, in part due to the lack of commercially available standards. Here, we demonstrate 1 H NMR spectroscopy as a complementary method to rapidly quantify aromatic monomer concentrations in RCF oils. The method exhibited good agreement with measurements from ultrahigh pressure liquid chromatography (UHPLC) for 96 RCF oils with varying monomer selectivity, with average absolute deviations of individual monomer yields between 0.5 and 1.1 wt % (relative 11–17%) and R 2 values above 0.9 compared to conventional UHPLC quantification. Quantification of S-type monomers, including for 4-ethylsyringol and 4-propenylsyringol, was generally reliable. The validity of G-type monomer quantifications depended on reaction selectivity due to overlap between peaks of 4-ethylguaiacol and 4-(3-hydroxypropyl)-guaiacol. The method could be applied on crude RCF oils without needing to perform the liquid–liquid extraction typically done for RCF reactions, thereby providing a convenient way to quantify lignin extraction and aromatic monomer yield. Overall, 1 H NMR spectroscopy can serve as a rapid primary quantification or secondary validation method for RCF monomer yield and selectivity measurements.

1H NMR spectroscopy↗

Microscopically based energy density functionals for nuclei using the density matrix expansion. II. Full optimization and validation

Background: Energy density functional methods provide a generic framework to compute properties of atomic nuclei starting from models of nuclear potentials and the rules of quantum mechanics. Until now, the overwhelming majority of functionals have been constructed either from empirical nuclear potentials such as the Skyrme or Gogny forces, or from systematic gradient-like expansions in the spirit of the density functional theory for atoms. Purpose: In this study, we seek to obtain a usable form of the nuclear energy density functional that is rooted in the modern theory of nuclear forces. We thus consider a functional obtained from the density matrix expansion of local nuclear potentials from chiral effective field theory. We propose a parametrization of this functional carefully calibrated and validated on selected ground-state properties that is suitable for large-scale calculations of nuclear properties. Methods: Our energy functional comprises two main components. The first component is a non-local functional of the density and corresponds to the direct part (Hartree term) of the expectation value of local chiral potentials on a Slater determinant. Contributions to the mean field and the energy of this term are computed by expanding the spatial, finite-range components of the chiral potential onto Gaussian functions. The second component is a local functional of the density and is obtained by applying the density matrix expansion to the exchange part (Fock term) of the expectation value of the local chiral potential. We apply the UNEDF2 optimization protocol to determine the coupling constants of this energy functional. Results: We obtain a set of microscopically constrained functionals for local chiral potentials from leading order up to next-to-next-to-leading order with and without three-body forces and contributions from Δ excitations. These functionals are validated on the calculation of nuclear and neutron matter, nuclear mass tables, single-particle shell structure in closed-shell nuclei, and the fission barrier of 240 Pu . Quantitatively, they perform noticeably better than the more phenomenological Skyrme functionals. Conclusions: The inclusion of higher-order terms in the chiral perturbation expansion seems to produce a systematic improvement in predicting nuclear binding energies while the impact on other observables is not really significant. In conclusion, this result is especially promising since all the fits have been performed at the single-reference level of the energy density functional approach, where important collective correlations such as center-of-mass correction, rotational correction, or zero-point vibrational energies have not been taken into account yet.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

D–Q Impedance Based Stability Analysis and Parameter Design of Three-Phase Inverter-Based AC Power Systems

Small-signal stability is an important concern in three-phase inverter-based ac power systems. The impedance-based approach based on the generalized Nyquist stability criterion (GNC) can analyze the stability related with the medium and high-frequency modes of the systems. However,. the GNC involves the right-half-plane (RHP) pole calculation of return-ratio transfer function matrices, which cannot be avoided for stability analysis of complicated ac power systems. Therefore, it necessitates the detailed internal control information of the inverters, which is not normally available for commercial inverters. To address this issue, this paper introduces the component connection method (CCM) in the frequency domain for stability analysis in the synchronous d-q frame, by proposing a method of deriving the impedance matrix of the connection networks of inverter-based ac power systems. Demonstration on a two-area system and a microgrid shows that: The CCM-enabled approach can avoid the RHP pole calculation of return-ratio matrices and enables the stability analysis by using only the impedances of system components, which could be measured without the need for the internal information. A stability analysis method based on d-q impedances, the CCM, and the determinant-based GNC is also proposed to further simplify the analysis process. Inverter controller parameters can be designed as stability regions in parameter spaces, by repetitively applying the proposed stability analysis method. Simulation and experimental results verify the validity of the proposed stability analysis method and the parameter design approach.

42 ENGINEERING↗

Autonomous Electrochemistry Platform with Real-Time Normality Testing of Voltammetry Measurements Using ML

Electrochemistry workflows utilize various instruments and computing systems to execute workflows consisting of electrocatalyst synthesis, testing and evaluation tasks. The heterogeneity of the software and hardware of these ecosystems makes it challenging to orchestrate a complete workflow from production to characterization by automating its tasks. We propose an autonomous electrochemistry computing platform for a multi-site ecosystem that provides the services for remote experiment steering, real-time measurement transfer, and AI/ML-driven analytics. We describe the integration of a mobile robot and synthesis workstation into the ecosystem by developing custom hub-networks and software modules to support remote operations over the ecosystem’s wireless and wired networks. We describe a workflow task for generating I-V voltammetry measurements using a potentiostat, and a machine learning framework to ensure their normality by detecting abnormal conditions such as disconnected electrodes. We study a number of machine learning methods for the underlying detection problem, including smooth, non-smooth, structural and statistical methods, and their fusers. We present experimental results to illustrate the effectiveness of this platform, and also validate the proposed ML method by deriving its rigorous generalization equations.

Alnajjar, Anees↗

Worst case estimation of homology design by convex analysis

The methodology of homology design is investigated for optimum design of advanced structures. for which the achievement of delicate tasks by the aid of active control system is demanded. The proposed formulation of homology design, based on the finite element sensitivity analysis, necessarily requires the specification of external loadings. The formulation to evaluate the worst case for homology design caused by uncertain fluctuation of loadings is presented by means of the convex model of uncertainty, in which uncertainty variables are assigned to discretized nodal forces and are confined within a conceivable convex hull given as a hyperellipse. The worst case of the distortion from objective homologous deformation is estimated by the Lagrange multiplier method searching the point to maximize the error index on the boundary of the convex hull. The validity of the proposed method is demonstrated in a numerical example using the eleven-bar truss structure.

Yoshikawa, N.↗

Nonlinear Analysis of Bonded Composite Single-LAP Joints

This study presents a semi-analytical solution method to analyze the geometrically nonlinear response of bonded composite single-lap joints with tapered adherend edges under uniaxial tension. The solution method provides the transverse shear and normal stresses in the adhesive and in-plane stress resultants and bending moments in the adherends. The method utilizes the principle of virtual work in conjunction with von Karman s nonlinear plate theory to model the adherends and the shear lag model to represent the kinematics of the thin adhesive layer between the adherends. Furthermore, the method accounts for the bilinear elastic material behavior of the adhesive while maintaining a linear stress-strain relationship in the adherends. In order to account for the stiffness changes due to thickness variation of the adherends along the tapered edges, their in-plane and bending stiffness matrices are varied as a function of thickness along the tapered region. The combination of these complexities results in a system of nonlinear governing equilibrium equations. This approach represents a computationally efficient alternative to finite element method. Comparisons are made with corresponding results obtained from finite-element analysis. The results confirm the validity of the solution method. The numerical results present the effects of taper angle, adherend overlap length, and the bilinear adhesive material on the stress fields in the adherends, as well as the adhesive, of a single-lap joint

Oterkus, E.↗

Validation of Cardiovascular Parameters During NASA's Functional Task Test

Microgravity-induced physiological changes, including cardiovascular deconditioning may impair crewmembers f capabilities during exploration missions on the Moon and Mars. The Functional Task Test (FTT), which will be used to assess task performance in short and long duration astronauts, consists of 7 functional tests to evaluate crewmembers f ability to perform activities to be conducted in a partial-gravity environment or following an emergency landing on Earth. The Recovery from Fall/Stand Test (RFST) tests both the subject fs ability to get up from a prone position and orthostatic intolerance. PURPOSE: Crewmembers have never become presyncopal in the first 3 min of quiet stand, yet it is unknown whether 3 min is long enough to cause similar heart rate fluctuations to a 5-min stand. The purpose of this study was to validate and test the reliability of heart rate variability (HRV) analysis of a 3-min quiet stand. METHODS: To determine the validity of using 3 vs. 5-min of standing to assess HRV, 7 healthy subjects remained in a prone position for 2 min, stood up quickly and stood quietly for 6 min. ECG and continuous blood pressure data were recorded. Mean R-R interval and spectral HRV were measured in minutes 0-3 and 0-5 following the heart rate transient due to standing. Significant differences between the segments were determined by a paired t-test. To determine the reliability of the 3-min stand test, 13 healthy subjects completed 3 trials of the complete FTT on separate days, including the RFST with a 3-min stand test. Analysis of variance (ANOVA) was performed on the HRV measures. RESULTS: Spectral HRV measures reflecting autonomic activity were not different (p>0.05) during the 0-3 and 0-5 min segment (mean R-R interval: 738+/-74 ms, 728+/-69 ms; low frequency to high frequency ratio: 6.5+/-2.2, 7.7+/-2.7; normalized high frequency: 0.19+/-0.03, 0.18+/-0.04). The average coefficient of variation for mean R-R interval, systolic and diastolic blood pressures in the prone position and stand test were less than 8% for the test sessions. ANOVA results yielded a greater inter-subject variability (p.0.006) than inter-session variability (p>0.05) for HRV in the stand test. CONCLUSION: These studies show that a 3 minute stand delivers repeatable cardiovascular heart rate and BP data in the context of this larger series of tests such as the FTT.

Arzeno, N. M.↗

Crack Growth Behavior in the Threshold Region for High Cycle Fatigue Loading

This paper describes the results of a research program conducted to improve the understanding of fatigue crack growth rate behavior in the threshold growth rate region and to answer a question on the validity of threshold region test data. The validity question relates to the view held by some experimentalists that using the ASTM load shedding test method does not produce valid threshold test results and material properties. The question involves the fanning behavior observed in threshold region of da/dN plots for some materials in which the low R-ratio data fans out from the high R-ratio data. This fanning behavior or elevation of threshold values in the low R-ratio tests is generally assumed to be caused by an increase in crack closure in the low R-ratio tests. Also, the increase in crack closure is assumed by some experimentalists to result from using the ASTM load shedding test procedure. The belief is that this procedure induces load history effects which cause remote closure from plasticity and/or roughness changes in the surface morphology. However, experimental studies performed by the authors have shown that the increase in crack closure is a result of extensive crack tip bifurcations that can occur in some materials, particularly in aluminum alloys, when the crack tip cyclic yield zone size becomes less than the grain size of the alloy. This behavior is related to the high stacking fault energy (SFE) property of aluminum alloys which results in easier slip characteristics. Therefore, the fanning behavior which occurs in aluminum alloys is a function of intrinsic dislocation property of the alloy, and therefore, the fanned data does represent the true threshold properties of the material. However, for the corrosion sensitive steel alloys tested in laboratory air, the occurrence of fanning results from fretting corrosion at the crack tips, and these results should not be considered to be representative of valid threshold properties because the fanning is eliminated when testing is performed in dry air.

Forman, R. G.↗

Parametric Analysis of Aircraft WingWeight Using Low-Order Physics-Based Analysis

In the conceptual aircraft design phase, prediction of the empty weight typically relies on empirically-based regression equations which execute quickly and require little detailed information about the internal structural layout. Since they are based on existing aircraft, however, empirical methods can lose their validity for newer technologies and unconventional configurations. Designers can transition to higher-order, physics-based analysis methods to improve the accuracy of the weight prediction, but at the cost of complex model setup and increased computational time. This paper describes a methodology for low-order aero-structural analysis of conceptual aircraft configurations that increases the use of physics-based analysis in conceptual design, but is less complex and time-consuming than higher-order methods such as finite-element analysis. The methodology uses Vehicle Sketch Pad (OpenVSP) to model the aircraft geometry, and ASWING to perform the aero-structural analysis. The internal forces and moments from the ASWING analysis are post-processed to calculate the resulting direct and shear stresses in the structure, and the thickness distributions of the aircraft components are varied to match the maximum von Mises stress at each cross section to the material allowable. To offset the increased computational time relative to empirical weight equations, a process is studied which uses parametric variation to develop a regression equation relating the weight of the aircraft wing to major design variables. This new weight equation is similar to existing empirical equations, but is built using the more physics-based methodology; the new equation could be used to augment or replace portions of the empirical database to improve the validity of the wing weight prediction for unconventional configurations and advanced technologies.

Olson, Erik D.↗

The Science, Engineering, and Validation of Marine Carbon Dioxide Removal and Storage

Scenarios to stabilize global climate and meet international climate agreements require rapid reductions in human carbon dioxide (CO 2 ) emissions, often augmented by substantial carbon dioxide removal (CDR) from the atmosphere. While some ocean-based removal techniques show potential promise as part of a broader CDR and decarbonization portfolio, no marine approach is ready yet for deployment at scale because of gaps in both scientific and engineering knowledge. Marine CDR spans a wide range of biotic and abiotic methods, with both common and technique-specific limitations. Further targeted research is needed on CDR efficacy, permanence, and additionality as well as on robust validation methods—measurement, monitoring, reporting, and verification—that are essential to demonstrate the safe removal and long-term storage of CO 2 . Engineering studies are needed on constraints including scalability, costs, resource inputs, energy demands, and technical readiness. Research on possible co-benefits, ocean acidification effects, environmental and social impacts, and governance is also required.

climate mitigation↗

Hydrocarbon Cold-Flow Simulation of LOX/LH2 Rocket Aerodynamics

In FY19, this project developed a test method which employed heated ethane in the physical simulation of rocket plume aerodynamics. Based on this work, EUS partnered with significant leveraged funding. A portable, self-contained test bed was also fabricated to support validation of the new method. In FY20, this project focused on the formal validation of ethane’s performance as an aerodynamic simulant as well as the development of the analytical and hardware infrastructure required to carry out that task. The test bed was activated, a series of heated-ethane tests on one or more rocket/diffuser configurations were conducted, and characterizations of the performance of the ethane simulation compared to hot-fire were performed. A series of 127 tests were conducted on 13 aerodynamic configurations to evaluate ethane’s performance as a simulant. It was found that the new methodology can reproduce rocket plume flow fields with +/- 0.5% pressure error at ~3% physical scale. The result is a cost-per-test reduction of ~99% compared to the hot-fire subscale testing typically used to obtain equivalent data. Some initial efforts have taken place, and future efforts are being planned with LaRC supersonic retro propulsion and MSFC SLS aerodynamics teams, which are interested in using the ethane system to wind-tunnel test human-rated Mars lander retrorockets and SLS Booster. Details of the prototypical experiments were published as NASA TM 2020-5009122,and have been presented in JANNAF Virtual Conference paper, "New Developments in Retro propulsion Testing for Mars Entry, Descent and Landing".

Daniel Jones↗

Using Lunar Observations to Validate Pointing Accuracy and Geolocation, Detector Sensitivity Stability and Static Point Response of the CERES Instruments

Validation of in-orbit instrument performance is a function of stability in both instrument and calibration source. This paper describes a method using lunar observations scanning near full moon by the Clouds and Earth Radiant Energy System (CERES) instruments. The Moon offers an external source whose signal variance is predictable and non-degrading. From 2006 to present, these in-orbit observations have become standardized and compiled for the Flight Models -1 and -2 aboard the Terra satellite, for Flight Models-3 and -4 aboard the Aqua satellite, and beginning 2012, for Flight Model-5 aboard Suomi-NPP. Instrument performance measurements studied are detector sensitivity stability, pointing accuracy and static detector point response function. This validation method also shows trends per CERES data channel of 0.8% per decade or less for Flight Models 1-4. Using instrument gimbal data and computed lunar position, the pointing error of each detector telescope, the accuracy and consistency of the alignment between the detectors can be determined. The maximum pointing error was 0.2 Deg. in azimuth and 0.17 Deg. in elevation which corresponds to an error in geolocation near nadir of 2.09 km. With the exception of one detector, all instruments were found to have consistent detector alignment from 2006 to present. All alignment error was within 0.1o with most detector telescopes showing a consistent alignment offset of less than 0.02 Deg.

Daniels, Janet L.↗