Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “transit method”

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 163 records · Page 9
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Computing equilibrium free energies through a nonequilibrium quench

Many methods to accelerate sampling of molecular configurations are based on the idea that temperature can be used to accelerate rare transitions. These methods typically compute equilibrium properties at a target temperature using reweighting or through Monte Carlo exchanges between replicas at higher temperatures. A recent paper [G. M. Rotskoff and E. Vanden-Eijnden, Phys. Rev. Lett. 122, 150602 (2019)] demonstrated that accurate equilibrium densities of states can also be computed through a nonequilibrium “quench” process, where sampling is performed at a higher temperature to encourage rapid mixing and then quenched to lower energy states with dissipative dynamics. Here, we provide an implementation of the quench dynamics in LAMMPS and evaluate a new formulation of nonequilibrium estimators for the computation of partition functions or free energy surfaces (FESs) of molecular systems. We show that the method is exact for a minimal model of N-independent harmonic springs and use these analytical results to develop heuristics for the amount of quenching required to obtain accurate sampling. We then test the quench approach on alanine dipeptide, where we show that it gives an FES that is accurate near the most stable configurations using the quench approach but disagrees with a reference umbrella sampling calculation in high FE regions. We then show that combining quenching with umbrella sampling allows the efficient calculation of the free energy in all regions. Moreover, by using this combined scheme, we obtain the FES across a range of temperatures at no additional cost, making it much more efficient than standard umbrella sampling if this information is required. Finally, we discuss how this approach can be extended to solute tempering and demonstrate that it is highly accurate for the case of solvated alanine dipeptide without any additional modifications.

Chemistry↗
NASA NTRS1984

Wave interactions in swept-wing flows

Crossflow instabilities dominate disturbance growth in the leading-edge region of swept wings. It is well known that streamwise vortices in a boundary layer strongly influence the behavior of other disturbances. Amplification of crossflow vortices near the leading edge produces a residual spanwise nonuniformity in the mid-chord regions where Tollmien-Schlichting (T-S) waves are strongly amplified. Should the T-S wave undergo double-exponential growth because of this effect, the usual transition prediction methods would fail. Thus, it is important to study interactions of this sort and to develop more realistic criteria for transition prediction.

Reed, H. L.↗
NASA NTRS1999

New Approaches to HSCT Multidisciplinary Design and Optimization

New approaches to MDO have been developed and demonstrated during this project on a particularly challenging aeronautics problem- HSCT Aeroelastic Wing Design. To tackle this problem required the integration of resources and collaboration from three Georgia Tech laboratories: ASDL, SDL, and PPRL, along with close coordination and participation from industry. Its success can also be contributed to the close interaction and involvement of fellows from the NASA Multidisciplinary Analysis and Optimization (MAO) program, which was going on in parallel, and provided additional resources to work the very complex, multidisciplinary problem, along with the methods being developed. The development of the Integrated Design Engineering Simulator (IDES) and its initial demonstration is a necessary first step in transitioning the methods and tools developed to larger industrial sized problems of interest. It also provides a framework for the implementation and demonstration of the methodology. Attachment: Appendix A - List of publications. Appendix B - Year 1 report. Appendix C - Year 2 report. Appendix D - Year 3 report. Appendix E - accompanying CDROM.

Schrage, Daniel P.↗
NASA NTRS1975

A numerical method for the prediction of high-speed boundary-layer transition using linear theory

A method is described of estimating the location of transition in an arbitrary laminar boundary layer on the basis of linear stability theory. After an examination of experimental evidence for the relation between linear stability theory and transition, a discussion is given of the three essential elements of a transition calculation: (1) the interaction of the external disturbances with the boundary layer; (2) the growth of the disturbances in the boundary layer; and (3) a transition criterion. The computer program which carried out these three calculations is described. The program is first tested by calculating the effect of free-stream turbulence on the transition of the Blasius boundary layer, and is then applied to the problem of transition in a supersonic wind tunnel. The effects of unit Reynolds number and Mach number on the transition of an insulated flat-plate boundary layer are calculated on the basis of experimental data on the intensity and spectrum of free-stream disturbances. Reasonable agreement with experiment is obtained in the Mach number range from 2 to 4.5.

Mack, L. M.↗
NASA NTRS2010

Improved Tracking of an Atomic-Clock Resonance Transition

An improved method of making an electronic oscillator track the frequency of an atomic-clock resonance transition is based on fitting a theoretical nonlinear curve to measurements at three oscillator frequencies within the operational frequency band of the transition (in other words, at three points within the resonance peak). In the measurement process, the frequency of a microwave oscillator is repeatedly set at various offsets from the nominal resonance frequency, the oscillator signal is applied in a square pulse of the oscillator signal having a suitable duration (typically, of the order of a second), and, for each pulse at each frequency offset, fluorescence photons of the transition in question are counted. As described below, the counts are used to determine a new nominal resonance frequency. Thereafter, offsets are determined with respect to the new resonance frequency. The process as described thus far is repeated so as to repeatedly adjust the oscillator to track the most recent estimate of the nominal resonance frequency.

Prestage, John D.↗
DOE OSTI2016

Estimating Arrhenius parameters using temperature programmed molecular dynamics

Kinetic rates at different temperatures and the associated Arrhenius parameters, whenever Arrhenius law is obeyed, are efficiently estimated by applying maximum likelihood analysis to waiting times collected using the temperature programmed molecular dynamics method. When transitions involving many activated pathways are available in the dataset, their rates may be calculated using the same collection of waiting times. Arrhenius behaviour is ascertained by comparing rates at the sampled temperatures with ones from the Arrhenius expression. Three prototype systems with corrugated energy landscapes, namely, solvated alanine dipeptide, diffusion at the metal-solvent interphase, and lithium diffusion in silicon, are studied to highlight various aspects of the method. The method becomes particularly appealing when the Arrhenius parameters can be used to find rates at low temperatures where transitions are rare. Systematic coarse-graining of states can further extend the time scales accessible to the method. Good estimates for the rate parameters are obtained with 500-1000 waiting times.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Inverse Biot–Savart Optimization for Superconducting Accelerator Magnets

Superconducting (SC) magnets for accelerator concepts are often synthesized by numerically optimizing magnetic field waveforms, a process that requires a subsequent solution of a constrained inverse problem to identify suitable SC magnet windings. When the desired field distribution is intuitive, the inverse process is facilitated by seeding preconceived coil distributions into design optimization methods for refinement. With more complex magnetic field distributions, an initial design may be unknown, and topology optimization tools are required to synthesize current distributions without a priori guidance from a subject matter expert. In this work, we develop a constrained inverse Biot-Savart topology optimization methodology that synthesizes optimal distributions of current density in racetrack-like SC coils. The problem structure is exploited through a computationally efficient quadratic programming formulation, and the method is applied to recently published magnetic field waveforms for a recirculating proton phase shifter, a proton therapy gantry, and dipole magnets with sharp field transitions. The method and results herein identify novel winding configurations that can help magnet designers bring accelerator concepts to fruition.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Lack of superconductivity in the phase diagram of single-crystalline Eu ( F e 1 - x C o x ) 2 A s 2 grown by transition metal arsenide flux

Here, the interplay of magnetism and superconductivity (SC) has been a focus of interest in condensed matter physics for decades. EuFe 2 As 2 has been identified as a potential platform to investigate interactions between structural, magnetic, and electronic effects as well as the coexistence of magnetism and SC with similar transition temperatures. However, there are obvious inconsistencies in the reported phase diagrams of Eu(Fe 1–x Co x ) 2 As 2 crystals grown by different methods. For transition metal arsenide (TMA)-flux-grown crystals, even the existence of SC is uncertain. Here we reexamine the phase diagram of single-crystalline Eu(Fe 1–x Co x ) 2 As 2 grown by TMA flux. We found that the lattice parameter c shrinks linearly with Co doping, almost twice as fast as that of the tin-flux-grown crystals. With Co doping, the spin-density-wave (SDW) order of the Fe sublattice is quickly suppressed, being detected only up to x=0.08. The magnetic ordering temperature of the Eu 2+ sublattice ( T Eu ) shows a systematic evolution with Co doping, first going down and reaching a minimum at x=0.08, then increasing continuously up to x=0.24. Over the whole composition range investigated, no signature of SC is observed above 1.8 K.

36 MATERIALS SCIENCE↗
DOE OSTI2019

On Achieving High Accuracy in Quantum Chemical Calculations of 3 d Transition Metal-Containing Systems: A Comparison of Auxiliary-Field Quantum Monte Carlo with Coupled Cluster, Density Functional Theory, and Experiment for Diatomic Molecules

According to the article, the bond dissociation energies of a set of 44 3d transition metal-containing diatomics are computed with phaseless auxiliary-field quantum Monte Carlo (ph-AFQMC) utilizing a correlated sampling technique. We investigate molecules with H, N, O, F, Cl, and S ligands, including those in the 3dMLBE20 database first compiled by Truhlar and co-workers with calculated and experimental values that have since been revised by various groups. In order to make a direct comparison of the accuracy of our ph-AFQMC calculations with previously published results from 10 DFT functionals, CCSD(T), and icMR-CCSD(T), we establish an objective selection protocol which utilizes the most recent experimental results except for a few cases with well-specified discrepancies. With the remaining set of 41 molecules, we find that ph-AFQMC gives robust agreement with experiment superior to that of all other methods, with a mean absolute error (MAE) of 1.4(4) kcal/mol and maximum error of 3(3) kcal/mol (parentheses account for reported experimental uncertainties and the statistical errors of our ph-AFQMC calculations). In comparison, CCSD(T) and B97, the best performing DFT functional considered here, have MAEs of 2.8 and 3.7 kcal/mol, respectively, and maximum errors in excess of 17 kcal/mol (for the CoS diatomic). While a larger and more diverse data set would be required to demonstrate that ph-AFQMC is truly a benchmark method for transition metal systems, our results indicate that the method has tremendous potential, exhibiting unprecedented consistency and accuracy compared to other approximate quantum chemical approaches.

Chemistry↗
DOE OSTI2022

Defense mechanism for non-volatile memory based main memory

A method includes receiving a write request for writing incoming data to a target memory line and, in response to the write request, comparing the incoming data with existing data in the target memory line to determine a number of a first type of state transition. The method further includes, in response to determining that the number of the first type of state transition for the write request exceeds a threshold, prior to writing the incoming data to the target memory line, storing adjacent data from each of a set of memory lines adjacent to the target memory line, and after writing the incoming data to the target memory line, writing the stored data to the set of adjacent memory lines.

SeyedzadehDelcheh, SeyedMohammad↗
NASA NTRS1974

Comparison of techniques for determination of boundary layer transition in shock wave induced flows

Three methods of determining transition times in shock wave-induced boundary layers are compared. Experimental transition data for these comparisons were obtained in two different shock tube facilities for shock wave Mach numbers from 3.0 to 5.5. Bias in determining transition times by the conventional thin-film temperature history and difficulty in reading schlieren photographs suggest the use of a new heat-flux technique for determining transition. It is suggested that the heat-flux technique be used when possible, because of better sensitivity and a view of the entire transition process and because it reveals important information concerning departures from theoretical laminar boundary-layer development. Transition results presented extend the range of data available in the literature and are in good agreement with existing data through transition Reynolds numbers of 1,000,000.

Hall, J. L.↗
DOE OSTI2025

Exascale granular microstructure reconstruction in 3D volumes of arbitrary geometries with generative learning

Reconstructing 3D granular microstructures within volumes of arbitrary geometries from limited 2D image data is crucial for predicting the material properties, as well as performances of structural components accounting for material microstructural effects. We present a novel generative learning framework that enables exascale reconstruction of granular microstructures within complex 3D geometric volumes. Building upon existing transfer learning techniques using pre-trained convolutional neural networks (CNN), we introduce several key innovations to overcome the difficulties inherent in arbitrary geometries. Our framework incorporates periodic boundary conditions using circular padding techniques, ensuring continuity and representativeness of the reconstructed microstructures. We also introduce a novel seamless transition reconstruction (STR) method that creates statistically equivalent transition zones to integrate multiple pre-existing 3D microstructure volumes. Based on STR, we propose a cost-effective strategy for reconstructing microstructures within complex geometric volumes, minimizing computational waste. Validation through numerical experiments using kinetic Monte Carlo simulations demonstrates accurate reproduction of grain statistics, including grain size distributions and morphology. A case study involving the reconstruction of a 4-blade propeller microstructure illustrates the method’s capability to efficiently handle complex geometries. In conclusion, the proposed framework significantly reduces computational demands while maintaining high reconstruction quality, paving the way for scalable microstructure reconstruction in materials design and analysis.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Population transfer HMQC for half-integer quadrupolar nuclei

This work presents a detailed analysis of a recently proposed nuclear magnetic resonance method [Wang et al., Chem. Commun. 49(59), 6653-6655 (2013)] for accelerating heteronuclear coherence transfers involving half-integer spin quadrupolar nuclei by manipulating their satellite transitions. This method, called Population Transfer Heteronuclear Multiple Quantum Correlation (PT-HMQC), is investigated in details by combining theoretical analyses, numerical simulations, and experimental investigations. We find that compared to instant inversion or instant saturation, continuous saturation is the most practical strategy to accelerate coherence transfers on half-integer quadrupolar nuclei. We further demonstrate that this strategy is efficient to enhance the sensitivity of J-mediated heteronuclear correlation experiments between two half-integer quadrupolar isotopes (e.g., {sup 27}Al-{sup 17}O). In this case, the build-up is strongly affected by relaxation for small T{sub 2}′ and J coupling values, and shortening the mixing time makes a huge signal enhancement. Moreover, this concept of population transfer can also be applied to dipolar-mediated HMQC experiments. Indeed, on the AlPO{sub 4}-14 sample, one still observes experimentally a 2-fold shortening of the optimum mixing time albeit with no significant signal gain in the {sup 31}P-({sup 27}Al) experiments.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1989

Results of correlations for transition location on a clean-up glove installed on an F-14 aircraft and design studies for a laminar glove for the X-29 aircraft accounting for spanwise pressure gradient

Results of correlative and design studies for transition location, laminar and turbulent boundary-layer parameters, and wake drag for forward swept and aft swept wings are presented. These studies were performed with the use of an improved integral-type boundary-layer and transition-prediction methods. Theoretical predictions were compared with flight measurements at subsonic and transonic flow conditions for the variable aft swept wing F-14 aircraft for which experimental pressure distributions, transition locations, and turbulent boundary-layer velocity profiles were measured. Flight data were available at three spanwise stations for several values of sweep, freestream unit Reynolds number, Mach numbers, and lift coefficients. Theory/experiment correlations indicate excellent agreement for both transition location and turbulent boundary-layer parameters. The results of parametric studies performed during the design of a laminar glove for the forward swept wing X-29 aircraft are also presented. These studies include the effects of a spanwise pressure gradient on transition location and wake drag for several values of freestream Reynolds numbers at a freestream Mach number of 0.9.

Goradia, S. H.↗
NASA NTRS1986

Shaping of airplane fuselages for minimum drag

The VSAERO surface panel method is employed to investigate fuselage shapes which can enhance the natural laminar flow (NLF) characteristics. The study is performed at cruise Re which are relevant to commuter, transport, and business aircraft. The technique is based on piecewise constant doublet and source singularities and takes into account the effects of compressibility. Inviscid pressure distributions were generated for five configurations to aid in the search for an optimized NLF body shape as a function of the transition locations and the drag coefficients. Granville's transition criteria are incorporated into the calculations to yield shapes with longer runs of laminar flow and reduced drag. In comparison with other transition prediction methods, the method described is shown to have significantly higher valicity for making three-dimensional transition predictions.

Dodbele, S. S.↗
DOE OSTI2019

Digital signal processing in coupled photonic crystal waveguides and its application to an all-optical AND logic gate

The realization of all-optical AND logic gates for pulsed signal operation based on the photonic bandgap transmission phenomenon is proposed. We are using realistic planar air-hole type coupled photonic crystal waveguides (C-PCWs) with Kerr-type nonlinear background medium. The novelty of our analysis is that the proposed AND logic gate operates with the temporal solitons, which maintain a stable envelope propagating in the nonlinear C-PCWs, enabling true ultrafast full-optical digital signal processing in the time-domain. The bandgap transmission takes place when the operating frequency is chosen at the very edge of the dispersion curve of one of the supermodes in the C-PCWs. In this regard, our original fast and accurate method is used to efficiently calculate the supermodes of the C-PCW system. The underlying semi-analytical full-wave modal analysis is based on the evaluation of the lattice sums for complex wavenumbers using the transition-matrix method in combination with the generalized reflection-matrix approach. As a proof of concept successful pulse operation of the all-optical AND logic gate is demonstrated in the framework of extensive full-wave finite-difference time-domain electromagnetics analysis.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗