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DOE OSTI2023

Optimizing shift selection in multilevel Monte Carlo for disconnected diagrams in lattice QCD

The calculation of disconnected diagram contributions to physical signals is a computationally expensive task in Lattice QCD. To extract the physical signal, the trace of the inverse Lattice Dirac operator, a large sparse matrix, must be stochastically estimated. Because the variance of the stochastic estimator is typically large, variance reduction techniques must be employed. Multilevel Monte Carlo (MLMC) methods reduce the variance of the trace estimator by utilizing a telescoping sequence of estimators. Frequency Splitting is one such method that uses a sequence of inverses of shifted operators to estimate the trace of the inverse lattice Dirac operator, however there is no a priori way to select the shifts that minimize the cost of the multilevel trace estimation. Here we present a sampling and interpolation scheme that is able to predict the variances associated with Frequency Splitting under displacements of the underlying space time lattice. The interpolation scheme is able to predict the variances to high accuracy and therefore chooses shifts that correspond to an approximate minimum of the cost for the trace estimation. We show that Frequency Splitting with the chosen shifts displays significant speedups over multigrid deflation, and that these shifts can be used for multiple configurations within the same ensemble with no penalty to performance.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS1984

Spherical-Bearing Analysis Program

Computer program SPHERBEAN, developed to predict thermomechanical performance characteristics of double-row spherical roller bearings over wide range of operating conditions. Analysis allows six degrees of freedom for each roller and three for each half of an optionally split cage. Program capabilities provide sufficient generality to allow detailed simulation of both high-speed and conventional bearing operation.

Kleckner, R. J.↗

DOE OSTI2023

Long-term durability test of highly efficient membrane electrode assemblies for anion exchange membrane seawater electrolyzers

Direct seawater electrolysis faces fundamental electrochemical challenges, such as suppression of chlorine adsorption and/or evolution reactions that poison the current state-of-the-art anode catalysts and accelerate the degradation of the anion exchange membrane (AEM). The technically favored solution path for addressing these issues includes development of novel selective catalysts and implementation of limited operating conditions. Therefore, development of highly active, selective, cost-effective, and stable seawater-splitting catalysts is required for a successful commercialization of the AEM water electrolyzers (AEMWEs). In this work, we report for the first-time an extended operation for over 1000 h of advanced AEMWEs, operating directly with seawater. To fabricate the membrane electrode assemblies (MEAs), catalyst coated electrodes (CCEs) are assembled with Sustainion® X37-50 grade T anion exchange membranes. The anode CCEs are fabricated by spraying an ink prepared from nanostructured NiFe-layered double hydroxide (LDH) catalyst that are synthesized by the solvothermal method and deposited directly onto platinized titanium porous transport layers (PTLs). The cathode CCEs are prepared by spraying an ink prepared from commercial Renay-Nickel catalyst onto a nickel fiber felt. As prepared AEM electrolyzer cells operated with seawater and demonstrated better than previously reported in the literature performance of over 1000 h of operation at a constant current density of 300 mA cm –2 .

25 ENERGY STORAGE↗

NASA NTRS1990

Automated Platform Management System Scheduling

The Platform Management System was established to coordinate the operation of platform systems and instruments. The management functions are split between ground and space components. Since platforms are to be out of contact with the ground more than the manned base, the on-board functions are required to be more autonomous than those of the manned base. Under this concept, automated replanning and rescheduling, including on-board real-time schedule maintenance and schedule repair, are required to effectively and efficiently meet Space Station Freedom mission goals. In a FY88 study, we developed several promising alternatives for automated platform planning and scheduling. We recommended both a specific alternative and a phased approach to automated platform resource scheduling. Our recommended alternative was based upon use of exactly the same scheduling engine in both ground and space components of the platform management system. Our phased approach recommendation was based upon evolutionary development of the platform. In the past year, we developed platform scheduler requirements and implemented a rapid prototype of a baseline platform scheduler. Presently we are rehosting this platform scheduler rapid prototype and integrating the scheduler prototype into two Goddard Space Flight Center testbeds, as the ground scheduler in the Scheduling Concepts, Architectures, and Networks Testbed and as the on-board scheduler in the Platform Management System Testbed. Using these testbeds, we will investigate rescheduling issues, evaluate operational performance and enhance the platform scheduler prototype to demonstrate our evolutionary approach to automated platform scheduling. The work described in this paper was performed prior to Space Station Freedom rephasing, transfer of platform responsibility to Code E, and other recently discussed changes. We neither speculate on these changes nor attempt to predict the impact of the final decisions. As a consequence some of our work and results may be outdated when this paper is published.

Hull, Larry G.↗

DOE OSTI2025

Extending Orbital-Optimized Density Functional Theory to L-Edge XPS and Beyond: Spin–Orbit Coupling via Nonorthogonal Quasi-Degenerate Perturbation Theory

Quantum mechanical calculations of core electron binding energies (CEBEs) are relevant to interpreting X-ray photoelectron spectroscopy (XPS). Orbital-optimized density functional theory (OO-DFT) accurately predicts K-edge CEBEs but is challenged by the presence of significant spin–orbit coupling (SOC) at L- and higher edges involving inner-shell orbitals with nonzero angular momentum. Here, to extend OO-DFT to L-edges and higher, our method utilizes scalar-relativistic, spin-restricted open-shell OO-DFT to construct a minimal, quasi-degenerate basis of core-hole states corresponding to a chosen inner-shell (e.g., ionizing all six possible 2p spin orbitals). Nonorthogonal configuration interaction (NOCI) is then used to obtain the matrix elements of the full Hamiltonian including SOC in this quasi-degenerate model space of determinants. Using a screened 1-electron SOC operator parametrized with the Dirac-Coulomb-Breit (DCB) Hamiltonian results in doublet splitting (DS) values for third row elements that are nearly in quantitative agreement with experiment. The resulting NOCI eigenvalues are shifted by the average of the (scalar) OO-DFT CEBEs to yield CEBEs (split by SOC) corrected for dynamic correlation. Comparing calculations on gas phase molecules with experimental results establishes that NO-QDPT with the SCAN functional (NO-QDPT/SCAN), using the DCB screened 1-electron SOC operator is accurate to about 0.2 eV for L-edge CEBEs of molecules containing third row atoms. However, this NO-QDPT approach becomes less accurate for fourth-row elements starting in the middle of the 3d transition metal series, with errors increasing as atomic number increases.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

Spin-free formulation of the multireference driven similarity renormalization group: A benchmark study of first-row diatomic molecules and spin-crossover energetics

We report a spin-free formulation of the multireference (MR) driven similarity renormalization group (DSRG) based on the ensemble normal ordering of Mukherjee and Kutzelnigg (1997). This ensemble averages over all microstates of a given total spin quantum number, and therefore, it is invariant with respect to SU(2) transformations. As such, all equations may be reformulated in terms of spin-free quantities and they closely resemble those of spin-adapted closed-shell coupled cluster (CC) theory. The current implementation is used to assess the accuracy of various truncated MR-DSRG methods (perturbation theory up to third order and iterative methods with single and double excitations) in computing the constants of 33 first-row diatomic molecules. The accuracy trends for these first-row diatomics are consistent with our previous benchmark on a small subset of closed-shell diatomic molecules. We then present the first MR-DSRG application on transition-metal complexes by computing the spin splittings of the [Fe(H 2 O) 6 ] 2+ and [Fe(NH 3 ) 6 ] 2+ molecules. A focal point analysis (FPA) shows that third-order perturbative corrections are essential to achieve reasonably converged energetics. The FPA based on the linearized MR-DSRG theory with one- and two-body operators and up to a quintuple- ζ basis set predicts the spin splittings of [Fe(H 2 O) 6 ] 2+ and [Fe(NH 3 ) 6 ] 2+ to be –35.7 and –17.1 kcal mol –1 , respectively, showing good agreement with the results of local CC theory with singles, doubles, and perturbative triples.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1973

Development of helicopter transmission seals, task 2

High speed helicopter transmission seal concepts were designed, fabricated and tested. The concepts were a dual element split ring seal and a circumferential seal. The tests were performed in a rig using an actual input quill assembly. The test conditions were selected to simulate transmission operation and were 230 F oil temperature, and a sliding speed of 9400 ft/min. The split ring seal exhibited gross leakage and was considered unsatisfactory, while the circumferential seal leakage was less than 1 c.c./hour; this leakage is within acceptable limits. The circumferential seal wear was only to .0005 inches during a 100 hour run (40 starts and stops). During a 40 hour contamination test (mesh silica flour) the seal total wear was a maximum of .004 inches. This wear is considered acceptable.

Hayden, T. S.↗

NASA NTRS2005

Effect of electron-nuclear spin interactions for electron-spin qubits localized in InGaAs self-assembled quantum dots

The effect of electron-nuclear spin interactions on qubit operations is investigated for a qubit represented by the spin of an electron localized in an InGaAs self-assembled quantum dot. The localized electron wave function is evaluated within the atomistic tight-binding model. The electron Zeeman splitting induced by the electron-nuclear spin interaction is estimated in the presence of an inhomogeneous environment characterized by a random nuclear spin configuration, by the dot-size distribution, alloy disorder, and interface disorder. Due to these inhomogeneities, the electron Zeeman splitting varies from one qubit to another by the order of 10(-6), 10(-6), 10(-7), and 10(-9) eV, respectively. Such fluctuations cause errors in exchange operations due to the inequality of the Zeeman splitting between two qubits. However, the error can be made lower than the quantum error threshold if an exchange energy larger than 10(-4) eV is used for the operation. This result shows that the electron-nuclear spin interaction does not hinder quantum-dot based quantum computer architectures from being scalable even in the presence of inhomogeneous environments.

Whaley, K. Birgitta↗

NASA NTRS1947

Tank Tests of a 1/7-Size Dynamic Model of the Grumman XJR2F-1 Amphibian to Determine the Effect of Slotted- and Split-Type Flaps on Take-Off Stability - NACA Model 212, TED No. NACA 2378

Additional tests of a 1/7-size model of the Grumman XJR2F-1 amphibian were made in Langley tank no. 1 to compare the behavior during take-off of the model equipped with split- and slotted-type flaps. The slotted flag had a large effect on locating the forward center-of-gravity limits for stable take-offs. Stable take-offs within the normal operating range of positions of the center of gravity could be made with the split flaps deflected 45deg or with the slotted flaps deflected less than 20deg. At flap deflections required for similar take-off stability, the use of split-flaps resulted lower take-off speeds than the use of slotted flaps. An increase in forward acceleration from 1.1 to 4.8 feet per second per second moved the center-of-gravity limit forward approximately 3-percent mean aerodynamic chord.

Land, Norman S.↗

DOE OSTI2025

Reconstruction framework advancements to support streaming for the ePIC detector at the EIC

The ePIC collaboration adopted the JANA2 framework to manage its reconstruction algorithms. This framework has since evolved substantially in response to ePIC’s needs. There have been three main design drivers: integrating cleanly with the Podio-based data models and other layers of the key4hep stack, enabling external configuration of existing components, and supporting timeframe splitting for streaming readout. The result is a unified component model featuring a new declarative interface for specifying inputs, outputs, parameters, services, and resources. This interface enables the user to instantiate, configure, and wire components via an external file. One critical new addition to the component model is a hierarchical decomposition of data boundaries into levels such as Run, Timeframe, PhysicsEvent, and Subevent. Two new component abstractions, Folder and Unfolder, are introduced in order to traverse this hierarchy, e.g. by splitting or merging. The pre-existing components can now operate at different event levels, and JANA2 will automatically construct the corresponding parallel processing topology. This means that a user may write an algorithm once, and configure it at runtime to operate on timeframes or on physics events. Overall, these changes mean that the user requires less knowledge about the framework internals, obtains greater flexibility with configuration, and gains the ability to reuse the existing abstractions in new streaming contexts.

Brei, Nathan [Thomas Jefferson National Accelerato↗

DOE OSTI2024

TCR-H: explainable machine learning prediction of T-cell receptor epitope binding on unseen datasets

Artificial-intelligence and machine-learning (AI/ML) approaches to predicting T-cell receptor (TCR)-epitope specificity achieve high performance metrics on test datasets which include sequences that are also part of the training set but fail to generalize to test sets consisting of epitopes and TCRs that are absent from the training set, i.e., are ‘unseen’ during training of the ML model. We present TCR-H, a supervised classification Support Vector Machines model using physicochemical features trained on the largest dataset available to date using only experimentally validated non-binders as negative datapoints. TCR-H exhibits an area under the curve of the receiver-operator characteristic (AUC of ROC) of 0.87 for epitope ‘hard splitting’ (i.e., on test sets with all epitopes unseen during ML training), 0.92 for TCR hard splitting and 0.89 for ‘strict splitting’ in which neither the epitopes nor the TCRs in the test set are seen in the training data. Furthermore, we employ the SHAP (Shapley additive explanations) eXplainable AI (XAI) method for post hoc interrogation to interpret the models trained with different hard splits, shedding light on the key physiochemical features driving model predictions. TCR-H thus represents a significant step towards general applicability and explainability of epitope:TCR specificity prediction.

60 APPLIED LIFE SCIENCES↗

NASA NTRS1984

Three-dimensional unsteady viscous flow analysis over airfoil sections

A three-dimensional solution procedure for the approximate form of the Navier-Stokes equation was exercised in the two- and three-dimensional modes to compute the unsteady turbulent boundary layer on a flat plate corresponding to the data of Karlsson. The procedure is based on the use of a consistently split Linearized Block Implicit technique in conjunction with a QR operator scheme. New time-dependent upstream boundary conditions were developed that yielded realistic solutions for the interior in the vicinity of the upstream boundary. Comparisons of the computation employing these boundary conditions with the data indicate that both qualitative and quantitative agreement was obtained for the mean velocity and the in phase and out of phase components of the first harmonic of the velocity. In addition, the calculation gave results for the skin friction phase angle that had expected physical behavior for large distances downstream of the inflow boundary. For the three-dimensional case, the two-dimensional data of Karlsson was considered, but in a coordinate system skewed at 45 deg to the free stream direction. The results of the calculations were in excellent agreement with the data and the two-dimensional computations.

Weinberg, B. C.↗

NASA NTRS1985

Low frequency split cycle cryocooler

A split cycle Stirling cryocooler with two different drive motors and operating at a low drive frequency can have high thermodynamic efficiency. The temperature of the cold end of the cryocooler varies with drive frequency, voltage of the input electrical power and initial charge pressure values. The cryocooler operating at 8 Hz can provide 7 watts of refrigeration at 77 K for 230 watts of electrical input power.

Bian, S. X.↗

NASA NTRS1985

Water quality monitor for recovered spacecraft water

A total organic carbon (TOC) analysis system based on ultraviolet absorption is described. The equation for measuring the intensity of the absorbed radiation of the organic substances, which is based on the Lambert-Beer law, is given; the intensity of the absorption is proportional to the concentration of the solution. The operation of the UV-Absorption analyzer, which utilizes a split beam, two wvaelength method, is studied. The influences of the cell path length and specific compounds in the solution flowing through the cell on absorbances is discussed. The performance and response of the analyzer is evaluated; good correlation is observed between the absorption value and TOC. The advantage of the UV-Absorption as compared with the UV-Oxidation are examined.

Ejzak, E. M.↗

NASA NTRS1995

Variational Calculations of Ro-Vibrational Energy Levels and Transition Intensities for Tetratomic Molecules

A description is given of an algorithm for computing ro-vibrational energy levels for tetratomic molecules. The expressions required for evaluating transition intensities are also given. The variational principle is used to determine the energy levels and the kinetic energy operator is simple and evaluated exactly. The computational procedure is split up into the determination of one dimensional radial basis functions, the computation of a contracted rotational-bending basis, followed by a final variational step coupling all degrees of freedom. An angular basis is proposed whereby the rotational-bending contraction takes place in three steps. Angular matrix elements of the potential are evaluated by expansion in terms of a suitable basis and the angular integrals are given in a factorized form which simplifies their evaluation. The basis functions in the final variational step have the full permutation symmetries of the identical particles. Sample results are given for HCCH and BH3.

Schwenke, David W.↗

NASA NTRS2010

Methods and circuitry for reconfigurable SEU/SET tolerance

A device is disclosed in one embodiment that has multiple identical sets of programmable functional elements, programmable routing resources, and majority voters that correct errors. The voters accept a mode input for a redundancy mode and a split mode. In the redundancy mode, the programmable functional elements are identical and are programmed identically so the voters produce an output corresponding to the majority of inputs that agree. In a split mode, each voter selects a particular programmable functional element output as the output of the voter. Therefore, in the split mode, the programmable functional elements can perform different functions, operate independently, and/or be connected together to process different parts of the same problem.

Shuler, Jr., Robert L.↗

NASA NTRS2011

Co-Flow Hollow Cathode Technology

Hall thrusters utilize identical hollow cathode technology as ion thrusters, yet must operate at much higher mass flow rates in order to efficiently couple to the bulk plasma discharge. Higher flow rates are necessary in order to provide enough neutral collisions to transport electrons across magnetic fields so that they can reach the discharge. This higher flow rate, however, has potential life-limiting implications for the operation of the cathode. A solution to the problem involves splitting the mass flow into the hollow cathode into two streams, the internal and external flows. The internal flow is fixed and set such that the neutral pressure in the cathode allows for a high utilization of the emitter surface area. The external flow is variable depending on the flow rate through the anode of the Hall thruster, but also has a minimum in order to suppress high-energy ion generation. In the co-flow hollow cathode, the cathode assembly is mounted on thruster centerline, inside the inner magnetic core of the thruster. An annular gas plenum is placed at the base of the cathode and propellant is fed throughout to produce an azimuthally symmetric flow of gas that evenly expands around the cathode keeper. This configuration maximizes propellant utilization and is not subject to erosion processes. External gas feeds have been considered in the past for ion thruster applications, but usually in the context of eliminating high energy ion production. This approach is adapted specifically for the Hall thruster and exploits the geometry of a Hall thruster to feed and focus the external flow without introducing significant new complexity to the thruster design.

Hofer, Richard R.↗

NASA NTRS2017

Vertical Motion Simulator Experiment on Stall Recovery Guidance

A stall recovery guidance system was designed to help pilots improve their stall recovery performance when the current aircraft state may be unrecognized under various complicating operational factors. Candidate guidance algorithms were connected to the split-cue pitch and roll flight directors that are standard on large transport commercial aircraft. A new thrust guidance algorithm and cue was also developed to help pilots prevent the combination of excessive thrust and nose-up stabilizer trim. The overall system was designed to reinforce the current FAA recommended stall recovery procedure. A general transport aircraft model, similar to a Boeing 757, with an extended aerodynamic database for improved stall dynamics simulation fidelity was integrated into the Vertical Motion Simulator at NASA Ames Research Center. A detailed study of the guidance system was then conducted across four stall scenarios with 30 commercial and 10 research test pilots, and the results are reported.

Schuet, Stefan↗