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At least 91 records · Page 5

Level set topology optimization in Firedrake

Lestofire is an academic software for the automated design of engineering components. It finds the optimal geometry of a system to minimize a given cost function while constrained by a given set of physics equations. Using a level set function to describe the geometry, lestofire uses shapes derivative to evolve the system until its optimal shape. It leverages the compilation of variational forms in Firedrake (https://www.firedrakeproject.org/) and the automated calculation of shape derivatives via pyadjoint (http://www.dolfin-adjoint.or/en/latest/) to allow fast prototyping of different physics, cost functions and design parametrizations.

Salazar De Troya, Miguel↗

The globus compute dataset: An open function-as-a-service dataset from the edge to the cloud

Here we present a unique function-as-a-service (FaaS) dataset capturing the use of the Globus Compute (previously funcX) platform. Globus Compute implements a federated model via which users may deploy endpoints on arbitrary remote computers, from the edge to high performance computing (HPC) cluster, and they may then invoke Python functions on those endpoints via a reliable cloud -hosted service. The dataset covers 31 weeks and includes 2121472 task submissions from 252 users executed on 580 remote computing endpoints. It includes 277386 registered functions. We describe the dataset and various observations, some that are similar to other FaaS datasets, for example, that 74% of tasks run for less than 1 s, and some that are unique to Globus Compute, for example, that endpoints are used in different ways and that the majority of functions are related to scientific computing and machine learning. To the best of our knowledge, this dataset represents the first federated FaaS dataset that includes user workloads, distributed computing endpoints, and analysis of registered function bodies. We expect the dataset to be useful for researching FaaS architectures, workload modeling, container warming, and other distributed computing architectures.

97 MATHEMATICS AND COMPUTING↗

Joint Factorization of QCD and QED Radiation in Lepton-Hadron Scattering

The factorization theorem plays an important role in the analysis of high energy quantum chromodynamic (QCD) processes, separating the nonperturbative hadronic interaction into the universal parton distribution functions (PDFs) and fragmentation functions (FFs) and the process-dependent interactions into short distance perturbative calculations, with any interference power suppressed. With a virtual photon exchange, lepton-hadron deep inelastic scattering (DIS) provides an electromagnetic hard probe for the partonic structure of colliding hadrons and has played an important role in the development of QCD factorization. However, the collision induced QED radiation can change the momentum of the exchanged but unobserved virtual photon, making the photon-hadron frame, where the factorization formalism for DIS and semi-inclusive DIS (SIDIS) was derived, ill defined. A new analogous factorization approach has been introduced to separate the leading power process-independent QED radiative contributions to the single photon exchange by introducing lepton distribution functions (LDFs) and lepton fragmentation functions (LFFs), while process-dependent effects are perturbatively calculated with large logarithms removed [J. High Energ. Phys. 2021, 157 (2021)]. These LDFs and LFFs are considered global, as they appear in many different interactions, such as e+e-, DIS and SIDIS, so data from experiments can be used to fit and describe these functions across a wide range of lepton scattering. In this work, I will apply this new hybrid factorization approach to lepton-hadron DIS and SIDIS. For DIS, I derive the NLO short distance perturbative contribution to the cross section and demonstrate the effects the QED radiation has on the cross section using this approach using the CTEQ parameterization for the QCD functions. As part of the SIDIS analysis, I study the cross-section in two different kinematic regions: (1) the scattered lepton and observed hadron are not near back-to-back, and (2) they are close to back-to-back, where collinear QCD factorization works for (1) and TMD QCD factorization for (2) while collinear QED factorization works for both. As part of this work, I show the effects on the SIDIS cross section using fixed order calculations for the unpolarized structure function by first showing the effect of the radiative corrections on the main kinematic variables, especially how the internal transverse momentum is significantly correlated to the external angular dependence, and then the unpolarized structure function (or cross section) with matching between the descriptions for low and high transverse momentum. This work will impact the calculations for predictions for data from COMPASS and various Jefferson Lab experiments.

Cammarota, Justin [Univ. of Kentucky, Lexington, K↗

An effective field theory of quantum mechanical black hole horizons

We develop an effective theory which describes black holes with quantum mechanical horizons that is valid at scales long compared to the Schwarzschild radius but short compared to the lifetime of the black hole. Our formalism allows one to calculate the quantum mechanical effects in scattering processes involving black hole asymptotic states. We point out that the EFT Wightman functions which describe Hawking radiation in the Unruh vacuum are not Planck suppressed and are actually enhanced relative to those in the Boulware vacuum, for which such radiation is absent. We elaborate on this point showing how the non-Planck suppressed effects of Hawking radiation cancel in classical observables.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Using Parameter Sweep in WaterTAP to Analyze New Water Treatment Technologies

We describe a powerful and generalized parameter sweep tool in this report that was originally developed to analyze the performance of existing and novel water treatment models being developed in WaterTAP. Since WaterTAP is built upon IDAES and Pyomo, the parameter sweep tool can be used to systematically explore and debug the behavior of most Pyomo and IDAES numerical models. In order to enable meaningful analyses, the parameter sweep tool has been designed with the following features: 1) Model flexibility: The parameter sweep tool does not enforce any restrictions on the types of models that can be used with it. As long as a Pyomo model can be solved and the parameter is active and mutable, the tool only needs functions that describe how to run the model, the sweep parameters, and the output quantities of interest. 2) Flexible sampling: The parameter sweep tool has inbuilt functions to generate samples from a random distribution or a multidimensional Euclidean space. Furthermore, the users have to ability to supply samples generated from a tool of their choice. 3) Multiple sweep types: A user can choose from one of 3 types of parameter sweeps depending on their needs. 4) Detailed outputs: Outputs generated by the parameter sweep tool can be stored in detailed H5 file or user-friendly CSV files for post processing. 5) Parallel computing: The parameter sweep supports shared and distributed memory parallel computing to enable the use of high performance computers (HPC) for large-scale analyses. 6) Modular: The parameter sweep tool is self-contained and can easily be integrated within an outer-loop analysis or as desired by the user. 7) Ease of use: The tool is well documented and a simple sweep can be easily executed by following the online documentation in a few lines of code. We demonstrate the use of the parameter sweep tool on a simple water treatment system from the WaterTAP repository and show its parallel scaling performance on an Apple laptop and NREL's Eagle HPC. The parameter sweep tool is actively being used with models currently being developed within WaterTAP and we expect its use to grow beyond it to other IDAES and Pyomo models.

97 MATHEMATICS AND COMPUTING↗

Reconstructing the Wave Function of Magnetic Topological Insulators MnBi 2 ⁢Te 4 and MnBi 4 ⁢Te 7 Using Spin-Resolved Photoemission

Despite their importance for exotic quantum effects, the surface electronic structure of magnetic topological insulators MnBi 2 ⁢Te 4 and MnBi 4 ⁢Te 7 remains poorly understood. Using high-efficiency spin- and angle-resolved photoemission spectroscopy, we directly image the spin-polarization and orbital character of the surface states in both compounds and map our observations onto a model wave function to describe the complex spin-orbital texture, which solidifies our understanding of the surface band structure by establishing the single-band nature of the most prominent states. Most importantly, our analysis reveals a new mechanism for reducing the magnetic gap of the topological surface states based on the orbital composition of the wave function.

Han, Xue [SLAC National Accelerator Laboratory (SL↗

A fast particle-mesh simulation of non-linear cosmological structure formation with massive neutrinos

Quasi-N-body simulations, such as FastPM, provide a fast way to simulate cosmological structure formation, but have yet to adequately include the effects of massive neutrinos. In this work, we present a method to include neutrino particles in FastPM, enabling computation of the CDM and total matter power spectra to percent-level accuracy in the non-linear regime. The CDM-neutrino cross-power can also be computed at a sufficient accuracy to constrain cosmological observables. To avoid the shot noise that typically plagues neutrino particle simulations, we employ a quasi-random algorithm to sample the relevant Fermi-Dirac distribution when setting the initial neutrino thermal velocities. We additionally develop an effective distribution function to describe a set of non-degenerate neutrinos as a single particle to speed up non-degenerate simulations. The simulation is accurate for the full range of physical interest, M ν ≲ 0.6eV, and applicable to redshifts z ≲ 2. Such accuracy can be achieved by initializing particles with the two-fluid approximation transfer functions (using the REPS package). Convergence can be reached in ~ 25 steps, with a starting redshift of z=99. Probing progressively smaller scales only requires an increase in the number of CDM particles being simulated, while the number of neutrino particles can remain fixed at a value less than or similar to the number of CDM particles. In turn, the percentage increase in runtime-per-step due to neutrino particles is between ~ 5-20% for runs with 1024 3 CDM particles, and decreases as the number of CDM particles is increased. The code has been made publicly available, providing an invaluable resource to produce fast predictions for cosmological surveys and studying reconstruction.

79 ASTRONOMY AND ASTROPHYSICS↗

Distinguishing Charged Lepton Flavor Violation Scenarios with Inelastic 𝜇 → 𝑒 Conversion

The Mu2e and COMET experiments are expected to improve existing limits on charged lepton flavor violation (CLFV) by roughly 4 orders of magnitude. 𝜇 → 𝑒 conversion experiments are typically optimized for electrons produced without nuclear excitation, as this maximizes the electron energy and minimizes backgrounds from the free decay of the muon. Here we argue that Mu2e and COMET will be able to extract additional constraints on CLFV from inelastic 𝜇 → 𝑒 conversion, given the 27 Al target they have chosen and backgrounds they anticipate. We describe CLFV scenarios in which inelastic CLFV can induce measurable distortions in the near-endpoint spectrum of conversion electrons, including cases where certain contributing operators cannot be probed in elastic 𝜇 → 𝑒 conversion. We extend the nonrelativistic EFT treatment of elastic 𝜇 → 𝑒 conversion to include the new nuclear operators needed for the inelastic process, evaluate the associated nuclear response functions, and describe several new-physics scenarios where the inelastic process can provide additional information on CLFV.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Design Basis Document / Owner’s Technical Specification for Nitrate Salt Systems in CSP Projects (Final Technical Report)

The number of commercial coal, gas, and nuclear projects built over the past 100 years number in the thousands. As such, there is a large database, available to a wide range of commercial engineering contractors, on proven designs. In essence, unsuccessful designs have, through generations of iterations, been identified and then deleted from further consideration. In contrast, the number of commercial parabolic trough projects using nitrate salt for the thermal storage media is perhaps 60. Further, the number of commercial central receiver projects using nitrate salt as the working fluid is on the order of 20, including estimates for China. Given the relative immaturity of salt technology, and commercial pressures to successfully bid new solar projects into a mature electricity market, solar projects often promise more than has been delivered. The Design Basis Document / Owner’s Technical Specification is a first step in the iteration process. The report describes the successful features of commercial projects, outlines a range equipment and system failures in projects that didn’t operate as intended, and provides a draft set of design changes intended to correct the known problems. The product of the study is 3 volumes of technical material; one volume is on parabolic trough technologies; a second is on central receiver technologies, and the third is on potential design changes to parabolic trough and central receiver projects. The 3 volumes, which total some 590 pages, can be found at https://www.solardynllc.com/csp-plant-technologies. One of the principal topics in the report is the use of functional or prescriptive specifications. Functional specifications describe what the equipment needs to do, consistent with the minimum legal requirements of the local jurisdictions. The details of how this is to be accomplished is developed by the engineering contractor. Prescriptive specifications, which are developed by the Owner, prescribe to the engineering contractor how the functional requirements are to be met. This arrangement ensures that the favorable experience from a previous project is repeated. One example is the design code for the hot salt tank in central receiver projects. The closest design basis is API Standard 650 Welded Steel Tanks for Oil Storage. However, the maximum design temperature in API 650 is 260 °C. As such, solar projects have typically adopted a hybrid Code approach, in which allowable material stresses are taken from ASME Section II Materials. Further, since the tanks experience daily changes in temperature and in (static) pressure, and since portions of the tank can operate at stresses beyond the elastic range, the low cycle fatigue life of the tank is conducted using the rules of Section VIII Division 2. However, in a recent study by NREL, the principal damage mechanism was identified as creep rather than fatigue. Further, design stresses permitted under Section VIII Division 2, corresponding to a fatigue life of 30 years, result in projected creep lifetimes of only 2 to 5 years. An alternate design approach, prescribed by the Owner, would be based on Code sections intended for high temperature service in the creep regime. A candidate is Section III Division 5. Granted, this is a nuclear code section, and it’s use would not likely be mandated by local jurisdictions. However, the effects of creep have been deemed to be of sufficient importance that one nuclear project developer, and one central receiver project developer, have stipulated in the tank design specification that the equipment be designed to the requirements of Section III Division 5.

14 SOLAR ENERGY↗

Modeling information flow in a computer processor with a multi-stage queuing model

In this paper, we introduce a nonlinear stochastic model to describe the propagation of information inside a computer processor. In this model, a computational task is divided into stages, and information can flow from one stage to another. The model is formulated as a spatially-extended, continuous-time Markov chain where space represents different stages. This model is equivalent to a spatially-extended version of the M/M/s queue. The main modeling feature is the throttling function which describes the processor slowdown when the amount of information falls below a certain threshold. We derive the stationary distribution for this stochastic model and develop a closure for a deterministic ODE system that approximates the evolution of the mean and variance of the stochastic model. In conclusion, we demonstrate the validity of the closure with numerical simulations.

97 MATHEMATICS AND COMPUTING↗

Minkowski Functionals of SDSS-III BOSS: Hints of Possible Anisotropy in the Density Field?

We present measurements of the Minkowski functionals extracted from the SDSS-III BOSS catalogs. After defining the Minkowski functionals, we describe how an unbiased reconstruction of these statistics can be obtained from a field with masked regions and survey boundaries, validating our methodology with Gaussian random fields and mock galaxy snapshot data. From the BOSS galaxy data, we generate a set of four density fields in three dimensions corresponding to the northern and southern skies of LOWZ and CMASS catalogs, smoothing over large scales (Gaussian smoothing scale of 35 Mpc) such that the field is perturbatively non-Gaussian. We extract the Minkowski functionals from each data set separately, and measure their shapes and amplitudes by fitting a Hermite polynomial expansion. For the shape parameter of the Minkowski functional curves a0, that is related to the bispectrum of the field, we find that the LOWZ-South data presents a systematically lower value of a 0 = –0.080 ± 0.040 than its northern sky counterpart a 0 = 0.032 ± 0.024. Although the significance of this discrepancy is not very high, it potentially indicates some systematics in the data or that the matter density field exhibits anisotropy at low redshift. By assuming a standard isotropic flat ΛCDM cosmology, the amplitudes of the Minkowski functionals from the combination of northern and southern sky data give the constraints Ω c h 2 n s = 0.110 ± 0.006 and 0.111 ± 0.008 for CMASS and LOWZ, respectively, which is in agreement with the Planck ΛCDM best-fit Ω c h 2 n s = 0.116 ± 0.001.

79 ASTRONOMY AND ASTROPHYSICS↗

Orbit tomography of energetic particle distribution functions

Both fast ions and runaway electrons are described by distribution functions, the understanding of which are of critical importance for the success of future fusion devices such as ITER. Typically, energetic particle diagnostics are only sensitive to a limited subsection of the energetic particle phase-space which is often insufficient for model validation. However, previous publications show that multiple measurements of a single spatially localized volume can be used to reconstruct a distribution function of the energetic particle velocity-space by using the diagnostics' velocity-space weight functions, i.e. velocity-space Tomography. In this work we use the recently formulated orbit weight functions to remove the restriction of spatially localized measurements and present orbit tomography, which is used to reconstruct the 3D phase-space distribution of all energetic particle orbits in the plasma. Through a transformation of the orbit distribution, the full energetic particle distribution function can be determined in the standard {energy, pitch, r, z}-space. We benchmark the technique by reconstructing the fast-ion distribution function of an MHD-quiescent DIII-D discharge using synthetic and experimental FIDA measurements. We also use the method to study the redistribution of fast ions during a sawtooth crash at ASDEX upgrade using FIDA measurements. Lastly, a comparison between the orbit tomography and velocity-space tomography is shown.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

System Identification of a DC-DC Buck Converter Based on Two-Channel Relay Method

This work presents a system identification approach based on a two-channel relay applied to a DC-DC buck converter operating in closed-loop with a PI controller to regulate its output voltage. The implemented two-relay method allows system identification while the system is running online. Moreover, the algorithm works in a closed-loop configuration while introducing a minimal perturbation in the converter's operation. The presented algorithm was used to identify the frequency response of the converter with no-prior knowledge about the system structure. Furthermore, the identified transfer function parameters has a good agreement with the mathematical model of the converter. Simulation results of the comparison between the switching model, mathematical model and the identified model are provided to validate the theoretical analysis.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

Extended range X-ray pair distribution functions

Here we describe a dual detector system for high-energy X-ray, simultaneous, small and wide-angle X-ray scattering (SAXS and WAXS), designed to extract extended-range pair distribution functions (ER-PDF) for disordered materials. The hardware and software provides continuous reciprocal space coverage over atomic to nanometer length-scales. Details of the varying resolution, splicing of data and normalization on an absolute scale are outlined. In addition, the combination of SAXS and WAXS theory is considered with a view to enabling a direct Fourier transformation of the structure factor spanning multiple length-scales into real space. Important distinctions between the ER-PDF and the pair distance distribution function (PDDF) representations are demonstrated. It is shown that when the SAXS intensity in the structure factor, S(Q), is similar to the WAXS intensity, the contributions to the ER-PDF are minimal. However, when the SAXS S(Q) intensities are substantially stronger than the WAXS, the ER-PDF can provide important structural information on the local, intermediate and nanometer length-scales. Notably, the ER-PDF method provides direct information on particle sizes and their density distributions, overcoming the limitations of PDDF analysis for densely packed systems.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Inline small-angle X-ray scattering-coupled chromatography under extreme hydrostatic pressure

As continuing discoveries highlight the surprising abundance and resilience of deep ocean and subsurface microbial life, the effects of extreme hydrostatic pressure on biological structure and function have attracted renewed interest. Biological small-angle X-ray scattering (BioSAXS) is a widely used method of obtaining structural information from biomolecules in solution under a wide range of solution conditions. Due to its ability to reduce radiation damage, remove aggregates, and separate monodisperse components from complex mixtures, size-exclusion chromatography-coupled SAXS (SEC-SAXS) is now the dominant form of BioSAXS at many synchrotron beamlines. While BioSAXS can currently be performed with some difficulty under pressure with non-flowing samples, it has not been clear how, or even if, continuously flowing SEC-SAXS, with its fragile media-packed columns, might work in an extreme high-pressure environment. Here we show, for the first time, that reproducible chromatographic separations coupled directly to high-pressure BioSAXS can be achieved at pressures up to at least 100 MPa and that pressure-induced changes in folding and oligomeric state and other properties can be observed. Further, the apparatus described here functions at a range of temperatures (0°C–50°C), expanding opportunities for understanding biomolecular rules of life in deep ocean and subsurface environments.

59 BASIC BIOLOGICAL SCIENCES↗

VZr_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 vanadium-zirconium (V-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 \cite{PAW}. 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 V 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↗

Low-Lying Excited States of Linear All- Trans Polyenes: Insights from Analytic Gradient and Nonadiabatic Coupling Calculations Based on Multireference Configuration Interaction

Polyenes serve as a rigorous test for theoretical models and electronic structure methods, playing a key role in advancing computational and theoretical chemistry. Here, we present a high-level theoretical investigation of linear, all-trans polyenes using energy gradients and nonadiabatic coupling vectors based on an MR-CISD wave function to describe electronic transitions involving the ground state (1 1 A g – ) and three low-lying excited states (2 1 A g – , 1 1 B u + , and 2 1 B u – ) of hexatriene, octatetraene, and decapentaene. This approach enables accurate evaluation of both adiabatic and vertical excitation and emission energies, yielding results in excellent agreement with experiment, as well as locating minima on the crossing seam between adiabatic states. Our results show that vertical excitation energies to the 1 1 B u + state are blue-shifted by 0.2–0.3 eV relative to the experimental absorption maximum, whereas the vertical emission energy from the 2 1 A g – state is red-shifted by ∼0.2 eV relative to the experimental emission maximum. Upon relaxation from the Franck–Condon geometry, the 2 1 A g – state stabilizes by around 1 eV, compared to 0.2–0.3 eV for the 1 1 B u + state. An analysis of the S 1 /S 0 crossing seam in hexatriene shows that its minimum involves asymmetric backbone deformations and provides an efficient channel for ultrafast internal conversion to the ground state, consistent with the absence of detectable fluorescence in this molecule. These results demonstrate the power of analytic gradients and nonadiabatic coupling vectors based on an MR-CISD wave function for accurately characterizing the electronic structure and photophysics of polyenes.

Excited states↗

TaTi_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 tantalum-titanium (Ta-Ti). 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 Nb. 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. The calculations have been collected on Air Force HPC11 cluster using the VASP 6.5.1. Additional methodology and file structure information is available in the dataset README.txt file.

36 MATERIALS SCIENCE↗