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At least 595 records · Page 33

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DOE OSTI2023

Machine learning nonequilibrium electron forces for spin dynamics of itinerant magnets

Abstract We present a generalized potential theory for conservative as well as nonconservative forces for the Landau-Lifshitz magnetization dynamics. Importantly, this formulation makes possible an elegant generalization of the Behler-Parrinello machine learning (ML) approach, which is a cornerstone of ML-based quantum molecular dynamics methods, to the modeling of force fields in adiabatic spin dynamics of out-of-equilibrium itinerant magnetic systems. We demonstrate our approach by developing a deep-learning neural network that successfully learns the electron-mediated exchange fields in a driven s-d model computed from the nonequilibrium Green’s function method. We show that dynamical simulations with forces predicted from the neural network accurately reproduce the voltage-driven domain-wall propagation. Our work also lays the foundation for ML modeling of spin transfer torques and opens a avenue for ML-based multi-scale modeling of nonequilibrium dynamical phenomena in itinerant magnets and spintronics.

36 MATERIALS SCIENCE↗

NASA NTRS1985

Stiffness control of large space structures

A method of using internal force producing dual element/actuators for vibration suppression of large space structures is proposed. This technique is applied to a vibrating string as well as a low order system. Response feedback control for the vibrating string and selected modal control are used for achieving the modal damping. The actuators used in this method may be electrically powered and are suitable for structures with extremely low rigidity.

Chen, J.-C.↗

NASA NTRS1988

Force prediction using singular-value decomposition

Results of a preliminary investigation into a method which can be used to improve the results of an experimental force prediction analysis is presented. The method uses a singular value decomposition technique to reduce measurement noise present in the measured input data matrix. The fundamental theory for the method along with an experimental example is shown. The method is shown to provide encouraging force prediction improvements when the input data matrix contains high levels of measurement noise.

Elliott, K. B.↗

NASA NTRS2010

Comparison of Iterative and Non-Iterative Strain-Gage Balance Load Calculation Methods

The accuracy of iterative and non-iterative strain-gage balance load calculation methods was compared using data from the calibration of a force balance. Two iterative and one non-iterative method were investigated. In addition, transformations were applied to balance loads in order to process the calibration data in both direct read and force balance format. NASA's regression model optimization tool BALFIT was used to generate optimized regression models of the calibration data for each of the three load calculation methods. This approach made sure that the selected regression models met strict statistical quality requirements. The comparison of the standard deviation of the load residuals showed that the first iterative method may be applied to data in both the direct read and force balance format. The second iterative method, on the other hand, implicitly assumes that the primary gage sensitivities of all balance gages exist. Therefore, the second iterative method only works if the given balance data is processed in force balance format. The calibration data set was also processed using the non-iterative method. Standard deviations of the load residuals for the three load calculation methods were compared. Overall, the standard deviations show very good agreement. The load prediction accuracies of the three methods appear to be compatible as long as regression models used to analyze the calibration data meet strict statistical quality requirements. Recent improvements of the regression model optimization tool BALFIT are also discussed in the paper.

Ulbrich, N.↗

DOE OSTI2021

Force field for calcium sulfate minerals to predict structural, hydration, and interfacial properties

Calcium sulfates such as anhydrite, hemihydrate, and gypsum find widespread use in building materials, implants, and tissue healing. We introduce a simple and compatible atomistic force field for all calcium sulfate phases that reproduces a wide range of experimental data including lattice parameters, surface, hydration, mechanical, and thermal properties in 1% to 5% accuracy relative to experiments. The performance is several times better than prior force fields and DFT methods, which lead to errors in structures and energies up to 100%. We explain (hkl) cleavage energies, the dynamics of (hkl) water interfaces, and new insights into molecular origins of crystal-facet specific hydration and solubility. Impressive agreement of computed and experimentally measured hydration energies is shown. The models add to the Interface force field (IFF) and are compatible with multiple force fields (CHARMM, AMBER, GROMOS, CVFF, PCFF, OPLS-AA) for property predictions of sulfate-containing materials from atoms to the large nanometer scale.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Modeling and simulation of earthquake soil structure interaction excited by inclined seismic waves

Presented is an application of wave potential formulation (WPF) together with domain reduction method (DRM) to modeling earthquake soil structure interaction (ESSI) behavior in horizontally layered ground under inclined incident seismic waves. Wave potential formulation is used to develop a spatially varying, inclined seismic wave field from incident Primary (P) and Secondary (S) waves that propagate through layered ground. Developed seismic wave field is then used to develop effective forces for Domain Reduction Method that are then used for analyzing ESSI response of a soil structure system. Developed methodology, called WPF-DRM, is verified using analytic solution for a free field response of layered ground subjected to inclined incident waves. Developed WPF-DRM methodology is illustrated through analysis of an ESSI response of a deeply embedded structure, a small modular reactor (SMR) subjected to incident S wave polarized in vertical plane (SV) with variation in inclinations and frequencies. Presented example highlights the influences of incident wave inclination and frequency on ESSI response of analyzed SMR.

58 GEOSCIENCES↗

NASA NTRS1984

Estimation of aerodynamic forces and moments on a steadily spinning airplane

A semiempirical method is presented for the estimation of aerodynamic forces and moments on a steadily rotating airplane model in a spin tunnel. The approach is based on the application of strip theory to determine a part of the aerodynamic coefficient (including rotational velocity) and then estimation of increments to these coefficients because of rotational flow over the stalled airplane. The theory is applied to a light, single-engine, general aviation airplane and the results are compared with the corresponding spin tunnel rotary balance test data.

Pamadi, B. N.↗

NASA NTRS1992

Sub-domain decomposition methods and computational controls for multibody dynamical systems

This paper presents a concurrent methodology to simulate the dynamics of flexible multibody systems with a large number of degrees of freedom. A general class of open-loop structures is treated and a redundant coordinate formulation is adopted. A range space method is used in which the constraint forces are calculated using a preconditioned conjugate gradient method. By using a preconditioner motivated by the regular ordering of the directed graph of the structures, it is shown that the method is order N in the total number of coordinates of the system. The overall formulation has the advantage that it permits fine parallelization and does not rely on system topology to induce concurrency. It can be efficiently implemented on the present generation of parallel computers with a large number of processors. Validation of the method is presented via numerical simulations of space structures incorporating large number of flexible degrees of freedom.

Menon, R. G.↗

DOE OSTI2019

Toward Fast and Reliable Potential Energy Surfaces for Metallic Pt Clusters by Hierarchical Delta Neural Networks

Data-driven machine learning force fields (MLF) are more and more popular in atomistic simulations, and exploit machine learning methods to predict energies and forces for unknown structures based on the knowledge learned from an existing reference database. The latter usually comes from density functional theory calculations. One main drawback of MLFs is that physical laws are not incorporated in the machine learning models and instead, MLFs are designed to be very flexible to simulate complex quantum chemistry potential energy surface (PES). In general, MLFs have poor transferability, and hence a very large trainset is required to span all the target feature space to get a reliable MLF. This procedure becomes more troublesome when the PES is complicated, with a large number of degrees of freedom, in which building a large database is inevitable and very expensive, especially when accurate but costly exchange-correlation functionals have to be used. In this manuscript, we exploit a high dimensional neural network potential (HDNNP) on Pt clusters of size 6 to 20 as one example. Furthermore, our standard level of energy calculation is DFT GGA (PBE) using a plane wave basis set. We introduce an approximate but fast level with the PBE functional and a minimal atomic orbital basis set, then a more accurate but expensive level, using a hybrid functional or non-local vdw functional and a plane wave basis set, is reliably predicted by learning the difference with HDNNP. Findings show that such a differential approach (named ΔHDNNP) can deliver very accurate predictions (error < 10 meV/atom) in reference to converged basis set energies as well as more accurate but expensive xc functional. The overall speedup can be as large as 900 for 20 atom Pt cluster. More importantly, ΔHDNNP shows much better transferability due to the intrinsic smoothness of delta potential energy surface, and accordingly one can use much smaller trainset data to obtain better accuracy than the conventional HDNNP. A multi-layer ΔHDNNP is thus proposed to obtain very accurate predictions versus expensive non-local vdW functional calculations in which the required trainset is further reduced. The approach can be easily generalized to any other machine learning methods and opens a path to study the structure and dynamics of Pt clusters and nanoparticles.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1991

IDEF3 formalization report

The Process Description Capture Method (IDEF3) is one of several Integrated Computer-Aided Manufacturing (ICAM) DEFinition methods developed by the Air Force to support systems engineering activities, and in particular, to support information systems development. These methods have evolved as a distillation of 'good practice' experience by information system developers and are designed to raise the performance level of the novice practitioner to one comparable with that of an expert. IDEF3 is meant to serve as a knowledge acquisition and requirements definition tool that structures the user's understanding of how a given process, event, or system works around process descriptions. A special purpose graphical language accompanying the method serves to highlight temporal precedence and causality relationships relative to the process or event being described.

Menzel, Christopher↗

NASA NTRS1995

Reduction of Blade-Vortex Interaction (BVI) noise through X-force control

Momentum theory and the longitudinal force balance equations of a single rotor helicopter are used to develop simple expressions to describe tip-path-plane tilt and uniform inflow to the rotor. The uniform inflow is adjusted to represent the inflow at certain azimuthal locations where strong Blade-Vortex Interaction (BVI) is likely to occur. This theoretical model is then used to describe the flight conditions where BVI is likely to occur and to explore those flight variables that can be used to minimize BVI noise radiation. A new X-force control is introduced to help minimize BVI noise. Several methods of generating the X-force are presented that can be used to alter the inflow to the rotor and thus increasing the likelihood of avoiding BVI during approaches to a landing.

Schmitz, Fredric H.↗

NASA NTRS1991

Estimation of additive forces and moments for supersonic inlets

A technique for estimating the additive forces and moments associated with supersonic, external compression inlets as a function of mass flow ratio has been developed. The technique makes use of a low order supersonic paneling method for calculating minimum additive forces at maximum mass flow conditions. A linear relationship between the minimum additive forces and the maximum values for fully blocked flow is employed to obtain the additive forces at a specified mass flow ratio. The method is applicable to two-dimensional inlets at zero or nonzero angle of attack, and to axisymmetric inlets at zero angle of attack. Comparisons with limited available additive drag data indicate fair to good agreement.

Perkins, Stanley C., Jr.↗

DOE OSTI2025

Exactness of the normal-ordered two-body truncation of three-nucleon forces

Reference-state-based many-body methods start from Hamiltonians that are normal ordered with respect to the reference state. In low-energy nuclear physics applications, normal-ordered Hamiltonians consisting of two- and three-nucleon forces are usually truncated at the two-body rank with residual three-nucleon operators being discarded. Benchmark computations have shown that this truncation is accurate, but we lack an understanding about why it works. Here, we show that the normal-ordered two-body truncation is exact for zero-range three-body forces when nuclei are computed using the coupled cluster with singles and doubles method. As the nuclear three-nucleon force is short ranged and a three-body contact is a leading term in effective field theories of quantum chromodynamics, our result provides an analytical basis for the popular normal-ordered two-body approximation.

Rothman, Maxwell [Univ. of Tennessee, Knoxville, T↗

DOE OSTI2022

Active learning of reactive Bayesian force fields applied to heterogeneous catalysis dynamics of H/Pt

Abstract Atomistic modeling of chemically reactive systems has so far relied on either expensive ab initio methods or bond-order force fields requiring arduous parametrization. Here, we describe a Bayesian active learning framework for autonomous “on-the-fly” training of fast and accurate reactive many-body force fields during molecular dynamics simulations. At each time-step, predictive uncertainties of a sparse Gaussian process are evaluated to automatically determine whether additional ab initio training data are needed. We introduce a general method for mapping trained kernel models onto equivalent polynomial models whose prediction cost is much lower and independent of the training set size. As a demonstration, we perform direct two-phase simulations of heterogeneous H 2 turnover on the Pt(111) catalyst surface at chemical accuracy. The model trains itself in three days and performs at twice the speed of a ReaxFF model, while maintaining much higher fidelity to DFT and excellent agreement with experiment.

42 ENGINEERING↗

NASA NTRS1974

Comparisons of two-dimensional shock-expansion theory with experimental aerodynamic data for delta-planform wings at high supersonic speeds

An investigation has been conducted to explore the potential for optimizing airfoil shape at high supersonic speeds by utilizing the two-dimensional shock-expansion method. Theoretical and experimental force and moment coefficients are compared for four delta-planform semispan wings having a leading-edge sweep angle of 65 deg and incorporating modified diamond airfoils with a thickness-chord ratio of 0.06. The wings differ only in airfoil maximum-thickness position and camber. The experimental data are obtained at Mach numbers of 3.95 and 4.63 and at a Reynolds number of 9.84 million per meter. A relatively simple method is developed for predicting, in terms of lift-drag ratio, the optimum modified diamond airfoil at high supersonic and hypersonic speeds.

Jernell, L. S.↗

DOE OSTI2022

Trends in Siting of Metals in Heterometallic Nd–Yb Metal–Organic Frameworks and Molecular Crystals

Several studies suggest that metal ordering within metal–organic frameworks (MOFs) is important for understanding how MOFs behave in relevant applications; however, these siting trends can be difficult to determine experimentally. To garner insight into the energetic driving forces that may lead to nonrandom ordering within heterometallic MOFs, we employ density functional theory (DFT) calculations on several bimetallic metal–organic crystals composed of Nd and Yb metal atoms. We also investigate the metal siting trends for a newly synthesized MOF. Our DFT-based energy of mixing results suggest that Nd will likely occupy sites with greater access to electronegative atoms and that local homometallic domains within a mixed-metal Nd–Yb system are favored. We also explore the use of less computationally extensive methods such as classical force fields and cluster expansion models to understand their feasibility for large system sizes. Here, this study highlights the impact of metal ordering on the energetic stability of heterometallic MOFs and crystal structures.

energy of mixing↗

DOE OSTI2021

Collective Analysis of Alpha Particle Losses Due to Self-Absorption by Mass Loading on Radioactive Particulate Glass Fiber Filters

In this study, we derived a relationship between filter mass loading and the percent loss during analysis using the mass loading data collected from six previous studies of self-absorption. Components of mass loading include particulate dust, radioactive particulates, and filter material. In a research report published in 1984, Higby calculated a minimum burial depth for an alpha particle to be lost due to absorption (100% loss) of about 3.7 mg/cm 2 based on calculations for the range of 239-Pu alpha particles in glass fiber filters. From there, Higby concluded that a correction factor of 0.85 assumes approximately 15% losses in the count rate of both alpha and beta particles. In 2000, Luetzelschwab et al. recommended assuming a 40% loss at a loading of 3.3 mg/cm 2 and a 28% loss for a loading of 2.3 mg/cm 2 which included the frontal face mass of the filter. More recently, the 100% losses due to absorption were reported to be in the 10 mg/cm 2 range. Presented here is a trinomial relationship method of relating percent loss due to self-absorption to filter mass loading, based on data reported by Higby, Luetzelschwab et al., Huang et al., Barnett et al., Smith et al., and Hogue et al. Under normal operating conditions at the stacks monitored by Effluent Management, the mass loading of sample filters averages 0.09 ± 0.12 (2s) mg/cm 2 (excluding negative values and outliers) and ranges from 0 mg/cm 2 to 0.24 mg/cm 2 . Based on current mass loading results for Effluent Management stack sample filters, the forced-zero trinomial relationship method estimated self-absorption losses of less than 5%. Because American National Standards Institute/Health Physics Society N13.1-2011 guidelines indicate a correction factor should be used when the penetration of radioactive material into the collection media or self-absorption of radiation by the material collected would reduce the count rate by more than 5%, it is possible continued application of a correction factor to the Effluent Management stack samples is no longer necessary. Nevertheless, continuing to assign a correction factor at the 5% threshold (i.e., 0.95) would be a conservative approach.

36 MATERIALS SCIENCE↗

NASA NTRS2004

Control of Convection in Containerless Processing

Many different containerless processing techniques are employed in materials research, with the common goals of eliminating chemical reactions with the crucible and reducing heterogeneous nucleation sites. Each containerless method has different driving forces for flow in a liquid sample, and each has different relations between the flow variables and the process parameters. Often more than one technique is required to achieve the objectives of an experimental program. For example, one project requires solidification experiments over a range of almost two orders of magnitude in flow velocity, in both laminar and turbulent flow, while another requires a particular combination of shear rate and cooling rate, leading to a different processing strategy. The results of a modeling effort to determine the best combination of methods to meet the requirements of these two different experimental programs are presented.

Hyers, R. W.↗