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At least 667 records · Page 37
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

A probabilistic graphical model foundation for enabling predictive digital twins at scale

A unifying mathematical formulation is needed to move from one-off digital twins built through custom implementations to robust digital twin implementations at scale. This work proposes a probabilistic graphical model as a formal mathematical representation of a digital twin and its associated physical asset. We create an abstraction of the asset–twin system as a set of coupled dynamical systems, evolving over time through their respective state spaces and interacting via observed data and control inputs. The formal definition of this coupled system as a probabilistic graphical model enables us to draw upon well-established theory and methods from Bayesian statistics, dynamical systems and control theory. The declarative and general nature of the proposed digital twin model make it rigorous yet flexible, enabling its application at scale in a diverse range of application areas. Here, we demonstrate how the model is instantiated to enable a structural digital twin of an unmanned aerial vehicle (UAV). The digital twin is calibrated using experimental data from a physical UAV asset. Its use in dynamic decision-making is then illustrated in a synthetic example where the UAV undergoes an in-flight damage event and the digital twin is dynamically updated using sensor data. The graphical model foundation ensures that the digital twin calibration and updating process is principled, unified and able to scale to an entire fleet of digital twins.

42 ENGINEERING↗
DOE OSTI2016

Characterizing metastable states beyond energies and lifetimes: Dyson orbitals and transition dipole moments

The theoretical description of electronic resonances is extended beyond calculations of energies and lifetimes. We present the formalism for calculating Dyson orbitals and transition dipole moments within the equation-of-motion coupled-cluster singles and doubles method for electron-attached states augmented by a complex absorbing potential (CAP-EOM-EA-CCSD). The capabilities of the new methodology are illustrated by calculations of Dyson orbitals of various transient anions. We also present calculations of transition dipole moments between transient and stable anionic states as well as between different transient states. Dyson orbitals characterize the differences between the initial neutral and final electron-attached states without invoking the mean-field approximation. By extending the molecular-orbital description to correlated many-electron wave functions, they deliver qualitative insights into the character of resonance states. Dyson orbitals and transition moments are also needed for calculating experimental observables such as spectra and cross sections. Physically meaningful results for those quantities are obtained only in the framework of non-Hermitian quantum mechanics, e.g., in the presence of a complex absorbing potential (CAP), when studying resonances. We investigate the dependence of Dyson orbitals and transition moments on the CAP strength and illustrate how Dyson orbitals help understand the properties of metastable species and how they are affected by replacing the usual scalar product by the so-called c-product.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

The luminosity function at z ∼ 8 from 97 Y-band dropouts: Inferences about reionization

We present the largest search to date for Y-band dropout galaxies (z ∼ 8 Lyman break galaxies, LBGs) based on 350 arcmin{sup 2} of Hubble Space Telescope observations in the V, Y, J, and H bands from the Brightest of Reionizing Galaxies (BoRG) survey. In addition to previously published data, the BoRG13 data set presented here includes approximately 50 arcmin{sup 2} of new data and deeper observations of two previous BoRG pointings, from which we present 9 new z ∼ 8 LBG candidates, bringing the total number of BoRG Y-band dropouts to 38 with 25.5 ≤ m{sub J} ≤ 27.6 (AB system). We introduce a new Bayesian formalism for estimating the galaxy luminosity function, which does not require binning (and thus smearing) of the data and includes a likelihood based on the formally correct binomial distribution as opposed to the often-used approximate Poisson distribution. We demonstrate the utility of the new method on a sample of 97 Y-band dropouts that combines the bright BoRG galaxies with the fainter sources published in Bouwens et al. from the Hubble Ultra Deep Field and Early Release Science programs. We show that the z ∼ 8 luminosity function is well described by a Schechter function over its full dynamic range with a characteristic magnitude M{sup ⋆}=−20.15{sub −0.38}{sup +0.29}, a faint-end slope of α=−1.87{sub −0.26}{sup +0.26}, and a number density of log{sub 10} ϕ{sup ⋆}[Mpc{sup −3}]=−3.24{sub −0.24}{sup +0.25}. Integrated down to M = –17.7, this luminosity function yields a luminosity density log{sub 10} ϵ[erg s{sup −1} Hz{sup −1} Mpc{sup −3}]=25.52{sub −0.05}{sup +0.05}. Our luminosity function analysis is consistent with previously published determinations within 1σ. The error analysis suggests that uncertainties on the faint-end slope are still too large to draw a firm conclusion about its evolution with redshift. We use our statistical framework to discuss the implication of our study for the physics of reionization. By assuming theoretically motivated priors on the clumping factor and the photon escape fraction we show that the UV luminosity density from galaxy samples down to M = –17.7 can ionize only 10%-50% of the neutral hydrogen at z ∼ 8. Full reionization would require extending the luminosity function down to M = –15. The data are consistent with a substantial fraction of neutral hydrogen at z > 7, in agreement with recent suggestions based on deep spectroscopy of z ∼ 8 LBGs.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Characterization of Microwave Loss Using Multimode Superconducting Resonators

Measuring the losses arising from different materials and interfaces is crucial to improving the coherence of superconducting quantum circuits. Although this has been of interest for a long time, current studies can either only provide bounds to those losses, or require several devices for a complete characterization. In this work, we introduce a method to measure the microwave losses of materials and interfaces with a single multi-mode superconducting resonator. We demonstrate a formalism for analyzing the loss sensitivity of multi-mode systems and discuss the design strategies of multi-mode resonators for material loss studies. We present two types of multi-mode superconducting resonators for the study of bulk superconductors: the forky whispering-gallery-mode resonator (FWGMR) and the ellipsoidal cavity. We use these resonators to measure the surface dielectric, conductor, and seam losses of high-purity (5N5) aluminum and aluminum alloy (6061), as well as how they are affected by chemical etching, diamond turning, and thin-film coating. Here, we find that chemical etching and diamond turning reduce both the surface dielectric and conductive losses of high-purity aluminum, but provide no appreciable improvement to the seam. Coating the surfaces of diamond-turned aluminum alloys with e-beam evaporated or sputtered aluminum thinfilms significantly reduces all three losses under study. In addition, we study the effect of chemical etching on the surface of high-purity aluminum using transmission electron microscopy (TEM) and find that the chemical etching process creates a thinner and more uniform oxide layer, consistent with the observed improvement in the surface dielectric loss.

25 ENERGY STORAGE↗
DOE OSTI2013

Development of Human Factors Guidance for Human-Sy

This report characterizes a range of advanced HSI technologies and relevant performance measures. It also describes plans for further research required to formalize the technology classification framework in preparation for its submission to a selected standards organization. A second priority is a formal, quantitative model of innovation that can be used by DOE and planners to anticipate the introduction of advanced HSI in nuclear power plant control rooms. Much of the prior human factors inspired research stops at the interface and fails to provide a definitive process and integration of I&C. The potential merger of two different approaches in this area is discussed and also why an integrated approach that ties I&C and human factors together is warranted. The conclusion is that there is an urgent need for requirements and guidelines for HSI implementation at nuclear facilities to be formalized and this research should lead to the potential adoption of a national or international standard or guidance on the best methods to select and implement advanced technologies to achieve safe and efficient human-system interactions.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2014

Development of a series of Korean pediatric and adult head computational phantoms and application to nuclear medicine dosimetry - Paper 26

Over the past decades, advances in Single Photon Emission Computed Tomography (SPECT) and Positron Emission Tomography (PET) imaging techniques and an increasing number of new radiopharmaceuticals have resulted in a surge of neuroimaging applications in nuclear medicine on pediatric and adult patients. It is not feasible to directly measure the absorbed dose to the organs of the human body from nuclear medicine procedures. The formalism of the Medical Internal Radiation Dose (MIRD) committee of the Society of Nuclear Medicine has been adopted as the calculation method to estimate radiation dose to target organs from radionuclides distributed in source organs. The absorbed dose to a target organ from different types of radionuclides distributed within source organs can be estimated by the products of the time-integrated activity in each source region and organ dose conversion coefficients, called S values (Gy/MBq-s). S values are computed from a comprehensive set of Specific Absorbed Fraction (SAF), which are calculated from computational human phantoms with realistic anatomical structures coupled with Monte Carlo transport technique. The current SAF data for pediatric and adult head and brain dosimetry is based on a series of stylized computational phantoms. However, dosimetric errors caused by the unrealistic anatomy of stylized phantoms in internal dosimetry calculations have been reported by several studies. In the current study, we developed a series of realistic computational head phantoms representing 6, 9, 12, 15, and 22-year-old standard Korean males, and computed a comprehensive set of SAFs using the phantoms coupled with Monte Carlo transport technique. (authors)

61 RADIATION PROTECTION AND DOSIMETRY↗
DOE OSTI2021

Simultaneous Estimation of Large-scale Structure and Milky Way Dust Extinction from Galaxy Surveys

The high cosmological precision offered by the next generation of galaxy surveys hinges on improved corrections for Galactic dust extinction. We explore the possibility of estimating both the dust extinction and large-scale structure from a single photometric galaxy survey, making use of the predictable manner in which Milky Way dust affects the measured brightness and colors of galaxies in a given sky location in several redshift bins. To test our method, we use a synthetic catalog from a cosmological simulation designed to model the Vera C. Rubin Observatory Legacy Survey of Space and Time. At high Galactic latitude (|b| ≳ 20°) and a resolution of 1° (7'), we predict the uncertainty in the measurement of dust extinction, E(B - V), to be 0.005 mag (0.015 mag). This is similar to the uncertainty of existing dust maps, illustrating the feasibility of our method. Simultaneous estimation of large-scale structure is predicted to recover the galaxy overdensity δ with a precision of ~0.01 (~0.05) at 1° (7') resolution. Finally, we also introduce a Bayesian formalism that combines prior information from existing dust maps with the likelihood of Galactic dust extinction determined from the excursion of observed galaxy properties.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2016

SparseMaps—A systematic infrastructure for reduced-scaling electronic structure methods. III. Linear-scaling multireference domain-based pair natural orbital N-electron valence perturbation theory

Multi-reference (MR) electronic structure methods, such as MR configuration interaction or MR perturbation theory, can provide reliable energies and properties for many molecular phenomena like bond breaking, excited states, transition states or magnetic properties of transition metal complexes and clusters. However, owing to their inherent complexity, most MR methods are still too computationally expensive for large systems. Therefore the development of more computationally attractive MR approaches is necessary to enable routine application for large-scale chemical systems. Among the state-of-the-art MR methods, second-order N-electron valence state perturbation theory (NEVPT2) is an efficient, size-consistent, and intruder-state-free method. However, there are still two important bottlenecks in practical applications of NEVPT2 to large systems: (a) the high computational cost of NEVPT2 for large molecules, even with moderate active spaces and (b) the prohibitive cost for treating large active spaces. In this work, we address problem (a) by developing a linear scaling “partially contracted” NEVPT2 method. This development uses the idea of domain-based local pair natural orbitals (DLPNOs) to form a highly efficient algorithm. As shown previously in the framework of single-reference methods, the DLPNO concept leads to an enormous reduction in computational effort while at the same time providing high accuracy (approaching 99.9% of the correlation energy), robustness, and black-box character. In the DLPNO approach, the virtual space is spanned by pair natural orbitals that are expanded in terms of projected atomic orbitals in large orbital domains, while the inactive space is spanned by localized orbitals. The active orbitals are left untouched. Our implementation features a highly efficient “electron pair prescreening” that skips the negligible inactive pairs. The surviving pairs are treated using the partially contracted NEVPT2 formalism. A detailed comparison between the partial and strong contraction schemes is made, with conclusions that discourage the strong contraction scheme as a basis for local correlation methods due to its non-invariance with respect to rotations in the inactive and external subspaces. A minimal set of conservatively chosen truncation thresholds controls the accuracy of the method. With the default thresholds, about 99.9% of the canonical partially contracted NEVPT2 correlation energy is recovered while the crossover of the computational cost with the already very efficient canonical method occurs reasonably early; in linear chain type compounds at a chain length of around 80 atoms. Calculations are reported for systems with more than 300 atoms and 5400 basis functions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Collision-induced absorption with exchange effects and anisotropic interactions: Theory and application to H{sub 2} − H{sub 2}

We discuss three quantum mechanical formalisms for calculating collision-induced absorption spectra. First, we revisit the established theory of collision-induced absorption, assuming distinguishable molecules which interact isotropically. Then, the theory is rederived incorporating exchange effects between indistinguishable molecules. It is shown that the spectrum can no longer be written as an incoherent sum of the contributions of the different spherical components of the dipole moment. Finally, we derive an efficient method to include the effects of anisotropic interactions in the computation of the absorption spectrum. This method calculates the dipole coupling on-the-fly, which allows for the uncoupled treatment of the initial and final states without the explicit reconstruction of the many-component wave functions. The three formalisms are applied to the collision-induced rotation-translation spectra of hydrogen molecules in the far-infrared. Good agreement with experimental data is obtained. Significant effects of anisotropic interactions are observed in the far wing.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Self-consistent description of electrokinetic phenomena in particle-based simulations

A new computational method is presented for study suspensions of charged particles undergoing fluctuating hydrodynamic and electrostatic interactions. The proposed model is appropriate for polymers, proteins, and porous particles embedded in a continuum electrolyte. A self-consistent Langevin description of the particles is adopted in which hydrodynamic and electrostatic interactions are included through a Green's function formalism. An Ewald-like split is adopted in order to satisfy arbitrary boundary conditions for the Stokeslet and Poisson Green functions, thereby providing a formalism that is applicable to any geometry and that can be extended to deformable objects. The convection-diffusion equation for the continuum ions is solved simultaneously considering Nernst-Planck diffusion. In conclusion, the method can be applied to systems at equilibrium and far from equilibrium. Its applicability is demonstrated in the context of electrokinetic motion, where it is shown that the ionic clouds associated with individual particles can be severely altered by the flow and concentration, leading to intriguing cooperative effects.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Unsteady Stokes flow near boundaries: the point-particle approximation and the method of reflections

Problems of particle dynamics involving unsteady Stokes flows in confined geometries are typically harder to solve than their steady counterparts. Approximation techniques are often the only resort. Felderhof (see e.g. J. Phys. Chem. B, vol. 109 (45), 2005, pp. 21406–21412; J. Fluid Mech. , vol. 637, 2009, pp. 285–303) has developed a point-particle approximation framework to solve such problems, especially in the context of Brownian motion. Despite excellent agreement with past experiments, this framework produces unsteady drag coefficients that depend on particle density. This is inconsistent, since the problem can be formulated mathematically without any reference to the particle’s density. We address this inconsistency in our work. Upon implementing our modifications, the framework passes consistency checks that it previously failed. Further, it is not obvious that such an approximation should work for short-time-scale motion. We investigate its validity by deriving it from a general formalism based on integral equations through a series of systematic approximations. We also compare results from the point-particle framework against a calculation performed using the method of reflections, for the specific case of a sphere near a full-slip plane boundary. We find from our analysis that the reasons for the success of the point-particle approximation are subtle and have to do with the nature of the unsteady Oseen tensor. Finally, we provide numerical predictions for Brownian motion near a full-slip and a no-slip plane wall based on the point-particle approximation as used by Felderhof, our modified point-particle approximation and the method of reflections. We show that our modifications to Felderhof’s framework would become significant for systems of metallic nanoparticles in liquids.

Mechanics↗
DOE OSTI2014

Gaussian distributions, Jacobi group, and Siegel-Jacobi space

Let N be the space of Gaussian distribution functions over ℝ, regarded as a 2-dimensional statistical manifold parameterized by the mean μ and the deviation σ. In this paper, we show that the tangent bundle of N, endowed with its natural Kähler structure, is the Siegel-Jacobi space appearing in the context of Number Theory and Jacobi forms. Geometrical aspects of the Siegel-Jacobi space are discussed in detail (completeness, curvature, group of holomorphic isometries, space of Kähler functions, and relationship to the Jacobi group), and are related to the quantum formalism in its geometrical form, i.e., based on the Kähler structure of the complex projective space. This paper is a continuation of our previous work [M. Molitor, “Remarks on the statistical origin of the geometrical formulation of quantum mechanics,” Int. J. Geom. Methods Mod. Phys. 9(3), 1220001, 9 (2012); M. Molitor, “Information geometry and the hydrodynamical formulation of quantum mechanics,” e-print arXiv (2012); M. Molitor, “Exponential families, Kähler geometry and quantum mechanics,” J. Geom. Phys. 70, 54–80 (2013)], where we studied the quantum formalism from a geometric and information-theoretical point of view.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

A complex guided spectral transform Lanczos method for studying quantum resonance states

A complex guided spectral transform Lanczos (cGSTL) algorithm is proposed to compute both bound and resonance states including energies, widths, and wavefunctions. The algorithm comprises of two layers of complex-symmetric Lanczos iterations. A short inner layer iteration produces a set of complex formally orthogonal Lanczos polynomials. They are used to span the guided spectral transform function determined by a retarded Green operator. An outer layer iteration is then carried out with the transform function to compute the eigen-pairs of the system. The guided spectral transform function is designed to have the same wavefunctions as the eigenstates of the original Hamiltonian in the spectral range of interest. Therefore, the energies and/or widths of bound or resonance states can be easily computed with their wavefunctions or by using a root-searching method from the guided spectral transform surface. The new cGSTL algorithm is applied to bound and resonance states of HO{sub 2}, and compared to previous calculations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Efficient calculation of carrier scattering rates from first principles

Abstract The electronic transport behaviour of materials determines their suitability for technological applications. We develop a computationally efficient method for calculating carrier scattering rates of solid-state semiconductors and insulators from first principles inputs. The present method extends existing polar and non-polar electron-phonon coupling, ionized impurity, and piezoelectric scattering mechanisms formulated for isotropic band structures to support highly anisotropic materials. We test the formalism by calculating the electronic transport properties of 23 semiconductors, including the large 48 atom CH 3 NH 3 PbI 3 hybrid perovskite, and comparing the results against experimental measurements and more detailed scattering simulations. The Spearman rank coefficient of mobility against experiment ( r s = 0.93) improves significantly on results obtained using a constant relaxation time approximation ( r s = 0.52). We find our approach offers similar accuracy to state-of-the art methods at approximately 1/500th the computational cost, thus enabling its use in high-throughput computational workflows for the accurate screening of carrier mobilities, lifetimes, and thermoelectric power.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2014

Determination of prescription dose for Cs-131 permanent implants using the BED formalism including resensitization correction

Purpose: The current widely used biological equivalent dose (BED) formalism for permanent implants is based on the linear-quadratic model that includes cell repair and repopulation but not resensitization (redistribution and reoxygenation). The authors propose a BED formalism that includes all the four biological effects (4Rs), and the authors propose how it can be used to calculate appropriate prescription doses for permanent implants with Cs-131. Methods: A resensitization correction was added to the BED calculation for permanent implants to account for 4Rs. Using the same BED, the prescription doses with Au-198, I-125, and Pd-103 were converted to the isoeffective Cs-131 prescription doses. The conversion factor F, ratio of the Cs-131 dose to the equivalent dose with the other reference isotope (F{sub r}: with resensitization, F{sub n}: without resensitization), was thus derived and used for actual prescription. Different values of biological parameters such as α, β, and relative biological effectiveness for different types of tumors were used for the calculation. Results: Prescription doses with I-125, Pd-103, and Au-198 ranging from 10 to 160 Gy were converted into prescription doses with Cs-131. The difference in dose conversion factors with (F{sub r}) and without (F{sub n}) resensitization was significant but varied with different isotopes and different types of tumors. The conversion factors also varied with different doses. For I-125, the average values of F{sub r}/F{sub n} were 0.51/0.46, for fast growing tumors, and 0.88/0.77 for slow growing tumors. For Pd-103, the average values of F{sub r}/F{sub n} were 1.25/1.15 for fast growing tumors, and 1.28/1.22 for slow growing tumors. For Au-198, the average values of F{sub r}/F{sub n} were 1.08/1.25 for fast growing tumors, and 1.00/1.06 for slow growing tumors. Using the biological parameters for the HeLa/C4-I cells, the averaged value of F{sub r} was 1.07/1.11 (rounded to 1.1), and the averaged value of F{sub n} was 1.75/1.18. F{sub r} of 1.1 has been applied to gynecological cancer implants with expected acute reactions and outcomes as expected based on extensive experience with permanent implants. The calculation also gave the average Cs-131 dose of 126 Gy converted from the I-125 dose of 144 Gy for prostate implants. Conclusions: Inclusion of an allowance for resensitization led to significant dose corrections for Cs-131 permanent implants, and should be applied to prescription dose calculation. The adjustment of the Cs-131 prescription doses with resensitization correction for gynecological permanent implants was consistent with clinical experience and observations. However, the Cs-131 prescription doses converted from other implant doses can be further adjusted based on new experimental results, clinical observations, and clinical outcomes.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2017

Electronic Structure of the [Cu 3 (μ-O) 3 ] 2+ Cluster in Mordenite Zeolite and Its Effects on the Methane to Methanol Oxidation

Identifying Cu-exchanged zeolites able to activate C–H bonds and selectively convert methane to methanol is a challenge in the field of biomimetic heterogeneous catalysis. Recent experiments point to the importance of trinuclear [Cu 3 (μ-O) 3 ] 2+ complexes inside the micropores of mordenite (MOR) zeolite for selective oxo-functionalization of methane. The electronic structures of these species, namely, the oxidation state of Cu ions and the reactive character of the oxygen centers, are not yet fully understood. In this study, we performed a detailed analysis of the electronic structure of the [Cu 3 (μ-O) 3 ] 2+ site using multiconfigurational wave-function-based methods and density functional theory. The calculations reveal that all Cu sites in the cluster are predominantly present in the Cu(II) formal oxidation state with a minor contribution from Cu(III), whereas two out of three oxygen anions possess a radical character. These electronic properties, along with the high accessibility of the out-of-plane oxygen center, make this oxygen the preferred site for the homolytic C–H activation of methane by [Cu 3 (μ-O) 3 ] 2+ . These new insights aid in the construction of a theoretical framework for the design of novel catalysts for oxyfunctionalization of natural gas and suggest further spectroscopic examination.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Perspective: Fifty years of density-functional theory in chemical physics

Since its formal inception in 1964–1965, Kohn-Sham density-functional theory (KS-DFT) has become the most popular electronic structure method in computational physics and chemistry. Its popularity stems from its beautifully simple conceptual framework and computational elegance. The rise of KS-DFT in chemical physics began in earnest in the mid 1980s, when crucial developments in its exchange-correlation term gave the theory predictive power competitive with well-developed wave-function methods. Today KS-DFT finds itself under increasing pressure to deliver higher and higher accuracy and to adapt to ever more challenging problems. If we are not mindful, however, these pressures may submerge the theory in the wave-function sea. KS-DFT might be lost. I am hopeful the Kohn-Sham philosophical, theoretical, and computational framework can be preserved. This Perspective outlines the history, basic concepts, and present status of KS-DFT in chemical physics, and offers suggestions for its future development.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗