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Results for “Lattice optimization”

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.

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At least 109 records · Page 6
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Critical problems of energy frontier Muon Colliders: optics, magnets and radiation

This White Paper brings together our previous studies on a Muon Collider (MC) and presents a design concept of the 6 TeV MC optics, the superconducting (SC) magnets, and a preliminary analysis of the protection system to reduce magnet radiation loads as well as particle backgrounds in the detector. The SC magnets and detector protection considerations impose strict limitations on the lattice choice, hence the design of the collider optics, magnets and Machine Detector Interface (MDI) are closely intertwined. As a first approximation we use the Interaction Region (IR) design with beta-star=3 mm, whereas for the arcs we re-scale the arc cell design of the 3 TeV MC. Traditional cos-theta coil geometry and Nb3Sn superconductor were used to provide field maps for the analysis and optimization of the arc lattice and IR design, as well as for studies of beam dynamics and magnet protection against radiation. The stress management in the coil will be needed to avoid large degradation or even damage of the brittle SC coils. In the assumed IR designs, the dipoles close to the Interaction Point (IP) and tungsten masks in each IR (to protect magnets) help reducing background particle fluxes in the detector by a substantial factor. The tungsten nozzles in the 6 to 600 cm region from the IP, assisted by the detector solenoid field, trap most of the decay electrons created close to the IP as well as most of the incoherent electron-positron pairs generated in the IP. With sophisticated tungsten, iron, concrete and borated polyethylene shielding in the MDI region, the total reduction of background loads by more than three orders of magnitude can be achieved.

43 PARTICLE ACCELERATORS↗
DOE OSTI2018

Optimization methodology for the global 10 Hz orbit feedback in RHIC

To combat beam oscillations induced by triplet vibrations at the Relativistic Heavy Ion Collider (RHIC), a global orbit feedback system was developed and applied at injection and top energy in 2011, and during beam acceleration in 2012. Singular Value Decomposition (SVD) was employed to determine the strengths and currents of the applied corrections. The feedback algorithm was optimized for different magnetic configurations (lattices) at fixed beam energies and during beam acceleration. While the orbit feedback performed well since its inception, corrector current transients and feedback-induced beam oscillations were observed during the polarized proton program in 2015. In this paper, we present the feedback algorithm, the optimization of the algorithm for various lattices and the solution adopted to mitigate the observed current transients during beam acceleration.

43 PARTICLE ACCELERATORS↗
DOE OSTI2020

Online Modelling and Optimization of Nonlinear Integrable Systems

Nonlinear integrable optics was recently proposed as a design approach to increase the limits on beam brightness and intensity imposed by fast collective instabilities. To study these systems experimentally, a new research electron and proton storage ring, the Integrable Optics Test Accelerator, was constructed and recently commissioned at Fermilab. Beam-based diagnostics and online modelling of nonlinear systems presents unique challenges - in this paper, we report on our efforts to develop optimization methods suited for such lattices. We explore the effectiveness of neural networks as fast online surrogate estimators, and integrate them into a beam-based tuning algorithm. We also develop a method of knob dimensionality reduction and subsequent robust multivariate optimization for maximizing key performance metrics under complicated lattice optics constraints.

43 PARTICLE ACCELERATORS↗
DOE OSTI2021

Direct Integration of Strained-Pt Catalysts into Proton-Exchange-Membrane Fuel Cells with Atomic Layer Deposition

The design and fabrication of lattice-strained platinum catalysts achieved by removing a soluble core from a platinum shell synthesized via atomic layer deposition, is reported. The remarkable catalytic performance for the oxygen reduction reaction (ORR), measured in both half-cell and full-cell configurations, is attributed to the observed lattice strain. By further optimizing the nanoparticle geometry and ionomer/carbon interactions, mass activity close to 0.8 A mg Pt -1 @0.9 V iR-free is achievable in the membrane electrode assembly. Nevertheless, active catalysts with high ORR activity do not necessarily lead to high performance in the high-current-density (HCD) region. More attention shall be directed toward HCD performance for enabling high-power-density hydrogen fuel cells.

25 ENERGY STORAGE↗
DOE OSTI2019

Elastic Properties of Lithium and Sodium Amides

This paper presents the optimization of the structural parameters of tetragonal and orthorhombic crystals α-LiNH{sub 2} and α-NaNH{sub 2} and computation of elastic constants and flexibility coefficients using the all-electron implementation of the Gaussian and augmented plane wave density functional method. The obtained elastic constants satisfy all conditions of mechanical stability of LiNH{sub 2} and α-NaNH{sub 2} crystals. From the viewpoint of elastic properties, α-LiNH{sub 2} crystal is isotropic, while α-NaNH{sub 2} crystal is rather anisotropic. Anisotropy under compression in α-NaNH{sub 2} crystal is higher than that under shear. The former is brittle, the latter is more plastic.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Gravitational form factors of glueballs in Yang-Mills theory

This work presents preliminary results of the first determination of the energy-momentum tensor form factors of the scalar glueball, referred to as gravitational form factors (GFFs). The calculation has been carried out in lattice Yang-Mills theory at a single lattice spacing. Using variationally optimized operators, the matrix elements are extracted from ratios of three-point functions to two-point functions. The glueball GFFs and their kinematic dependence are compared to those of other hadrons from previous calculations.

Abbott, Ryan [Massachusetts Institute of Technolog↗
NASA NTRS1984

A highly optimized vectorized code for Monte Carlo simulations of SU(3) lattice gauge theories

New methods are introduced for improving the performance of the vectorized Monte Carlo SU(3) lattice gauge theory algorithm using the CDC CYBER 205. Structure, algorithm and programming considerations are discussed. The performance achieved for a 16(4) lattice on a 2-pipe system may be phrased in terms of the link update time or overall MFLOPS rates. For 32-bit arithmetic, it is 36.3 microsecond/link for 8 hits per iteration (40.9 microsecond for 10 hits) or 101.5 MFLOPS.

Barkai, D.↗
DOE OSTI2024

Gravitational form factors of glueballs in Yang-Mills theory

This work presents preliminary results of the first determination of the energy-momentum tensor form factors of the scalar glueball, referred to as gravitational form factors (GFFs). The calculation has been carried out in lattice Yang-Mills theory at a single lattice spacing. Using variationally optimized operators, the matrix elements are extracted from ratios of three-point functions to two-point functions. The glueball GFFs and their kinematic dependence are compared to those of other hadrons from previous calculations.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2018

Effect of Cellular Lattices, Heat-Exchange Intensifiers, and Coolant Mixing on the Critical Power of VVER FA

The results of one stage in the development of methods for increasing the critical power of water-cooled nuclear reactors – the capacity of a reactor installation with sharp degradation of the heat exchange characteristics of the coolant (crisis of heat exchange) – are presented. This stage included experimental determination of the effect on the crisis of heat exchange of arranging heat-exchange intensifiers in FA and transverse mixing of the coolant flow, for which lattices assembled from properly shaped cellular elements where used. The FA models consisted of an assembly of 19 fuel-element simulators with a non-uniform distribution of heat emission along the length. Freon-12 was used as the coolant. The models of the FA differed by the type of intensifier lattices and the number of FA arranged along the length. The efficacy of the influence of lattices on the critical power as a result of the intensification of heat exchange and transverse mixing of the coolant was determined separately. The optimal rigging of FA with lattices was determined experimentally.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2018

Predicting the volumes of crystals

New crystal structures are frequently derived by performing ionic substitutions on known crystal structures. These derived structures are then used in further experimental analysis, or as the initial guess for structural optimization in electronic structure calculations, both of which usually require a reasonable guess of the lattice parameters. In this work, we propose two lattice prediction schemes to improve the initial guess of a candidate crystal structure. The first scheme relies on a one-to-one mapping of species in the candidate crystal structure to a known crystal structure, while the second scheme relies on data-mined minimum atom pair distances to predict the crystal volume of the candidate crystal structure and does not require a reference structure. We demonstrate that the two schemes can effectively predict the volumes within mean absolute errors (MAE) as low as 3.8% and 8.2%. Here we also discuss the various factors that may impact the performance of the schemes. Implementations for both schemes are available in the open-source pymatgen software.

36 MATERIALS SCIENCE↗
NASA NTRS1976

Optimization and design of three-dimensional aerodynamic configurations of arbitrary shape by a vortex lattice method

A new method based on vortex lattice theory has been developed which can be applied to the combined analysis, induced drag optimization, and aerodynamic design of three-dimensional configurations of arbitrary shape. Geometric and aerodynamic constraints can be imposed on both the optimization and the design process. The method is compared with several known analytical solutions and is applied to several different design and optimization problems, including formation flight and wingtip fins for the Boeing KC-135 tanker airplane. Good agreement has been observed between the theoretical predictions and the wind tunnel test results for the KC-135 modification.

Feifel, W. M.↗
DOE OSTI2021

Manipulating Surface Termination of Perovskite Manganate for Oxygen Activation

For ABO 3 perovskite oxides, one of the key issues limiting their utilization in heterogeneous catalysis is the dominant presence of catalytically inactive A-site cations at the surface. The engineering of B-site terminated perovskites is considered as an effective method to address this issue, especially when dealing with Mn/Co-based perovskite catalysts. However, to date, such a strategy has not been fully successful and remains a major challenge in the field. Herein, a Mn-terminated La 0.45 Sr 0.45 MnO 3 (B-LSM) is successfully synthesized via a one-pot hydrothermal method, in which low-valence Mn ions partially occupy the A site to form the active Mn-excess phase. Additionally, experimental results and theoretical calculations reveal that the presence of the surface Mn termination in B-LSM optimizes the hybrid orbitals of Mn 3d-O 2p and promotes the activation of surface lattice oxygen, where the pristine inert lattice O 2- is evolved into active and stable lattice O 2-x . Such structural optimization significantly reduces the activation energy barriers on going from O 2 ⁻ species to important intermediate O - species during O 2 activation. Moreover, this results in good stability and Pt-like activity for the B-LSM during CO oxidation. This work offers a new chemical route for the design of advanced perovskite-type oxides possessing novel functions.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Accelerator Physics at NSLS-II: Research Accomplishments in 2024

NSLS-II accelerator physicists advanced the operational performance and scientific capabilities of NSLS-II, providing regular lattice characterization and correction, injec tion optimization, vertical emittance control, and beam dynamics reports with corre lation analysis. We further developed advanced lattice characterization techniques and studies on impedance, beam-induced heating, and higher-harmonic RF cavity effects to support NSLS-II and its high-brightness upgrade. The assessment of free-electron laser options for the NSLS-II upgrade has been completed. We carried out comprehensive studies focused on complex bend magnets and novel efficient injection schemes for next-generation low-emittance synchrotrons. We contributed to the Electron-Ion Collider project, including Electron Storage Ring lattice design, beam diagnostics, and injector studies. The physicists participated in international collaborations, including the development of Python-based Middle Layer software, and participated in key accel erator physics workshops and scientific meetings. The main research accomplishments achieved in 2024 are summarized in this report.

43 PARTICLE ACCELERATORS↗
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↗
DOE OSTI2018

Gaussian process based optimization of molecular geometries using statistically sampled energy surfaces from quantum Monte Carlo

Optimization of atomic coordinates and lattice parameters remains a significant challenge to the wide use of stochastic electronic structure methods such as quantum Monte Carlo (QMC). Measurements of the forces and stress tensor by these methods contain statistical errors, challenging conventional gradient-based numerical optimization methods that assume deterministic results. Additionally, forces are not yet available for some methods, wavefunctions, and basis sets and when available may be expensive to compute to sufficiently high statistical accuracy near energy minima, where the energy surfaces are flat. Here, we explore the use of Gaussian process based techniques to sample the energy surfaces and reduce sensitivity to the statistical nature of the problem. We utilize Latin hypercube sampling, with the number of sampled energy points scaling quadratically with the number of optimized parameters. Furthermore, we show these techniques may be successfully applied to systems consisting of tens of parameters, demonstrating QMC optimization of a benzene molecule starting from a randomly perturbed, broken symmetry geometry.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2025

HfZr_BCC_SolidSolution_128atoms_VASP6

We performed density functional theory (DFT) calculations for body-centered-cubic (BCC) structures with 128 lattices sites of solid solution binary alloys hafnium-zirconium (Hf-Zr). The electronic structures of alloys have been calculated using Vienna Ab initio Simulation Package (VASP). Within this package the DFT approach is used to reduce many-body Schrodinger equation to set of single particle Kohn-Sham (KS) equations. The generalized electronic exchange-correlation functional is described by generalized gradient approximation with the Perdew-Burke-Ernzerhof parametrization. The electron-ion interactions is described by pseudopotentials developed within the plane-wave basis projector augmented-wave (PAW) approach. These pseudopotentials are available at the VASP portal (http://cms.mpi.univie.ac.at/vasp/). Our calculations have been run with the pseudopotentials treating s and p semi-core states as valence in case for the elements Hf and Zr. The electronic densities and potentials are expanded over plane-waves with energy cutoff of 350 eV. 2x2x2 k-mesh and normal precision were used. The alloys were modeled by supercell containing 128 randomly distributed atoms. At initial step the atoms occupy perfect bcc lattice cites. This initial structure was optimized until energy changes less than 1e-6 eV, while forces acting on atoms don't exceed 1e-2 eV/angstrom. The electron-ion interaction is described by PAW pseudopotentials. The calculations have been collected by sampling chemical compositions across the entire compositional range. The chemical compositions have been sampled by progressively changing the number of atoms per constituent by 4. For each chemical composition of binaries and ternaries, the first-principle calculations have been run for 100 randomized arrangements of the constituents on the BCC lattice sites. We collected data for a total of 3,100 randomized atomic structures over 31 chemical compositions.

36 MATERIALS SCIENCE↗