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DOE OSTI2024

A Principled Framework to Assess the Information-Theoretic Fitness of Brain Functional Sub-Circuits

In systems and network neuroscience, many common practices in brain connectomic analysis are often not properly scrutinized. One such practice is mapping a predetermined set of sub-circuits, like functional networks (FNs), onto subjects’ functional connectomes (FCs) without adequately assessing the information-theoretic appropriateness of the partition. Another practice that goes unchallenged is thresholding weighted FCs to remove spurious connections without justifying the chosen threshold. This paper leverages recent theoretical advances in Stochastic Block Models (SBMs) to formally define and quantify the information-theoretic fitness (e.g., prominence) of a predetermined set of FNs when mapped to individual FCs under different fMRI task conditions. Our framework allows for evaluating any combination of FC granularity, FN partition, and thresholding strategy, thereby optimizing these choices to preserve the important topological features of the human brain connectomes. By applying to the Human Connectome Project with Schaefer parcellations at multiple levels of granularity, the framework showed that the common thresholding value of 0.25 was indeed information-theoretically valid for group-average FCs, despite its previous lack of justification. Our results pave the way for the proper use of FNs and thresholding methods, and provide insights for future research in individualized parcellations.

Duong-Tran, Duy (ORCID:0009000944967575)↗

DOE OSTI2021

Scalable Approaches to Selecting Key Entities in Large Networked Infrastructure Systems

This work aims at bringing advances in discrete optimization algorithms to solving practical engineering problems at scale. Often times, in many engineering design problems, there is a need to select a small set of influential or representative elements from a large ground set of entities in an optimal fashion. Submodular optimization provides for a formal way to solve such problems. Common examples with infrastructure systems involve sensor placement and identification of key entities with certain objectives. However, scaling these approaches to large infrastructure systems can be challenging because of the high computational complexity of the overall framework that include the optimization algorithms as well as high-complexity compute-oracles that provide the necessary objective function values. In this work, we explore a well-studied and widely-applicable paradigm, namely leader-selection in a multi-agent networked setting in the context of scalable methodologies. We demonstrate novel frameworks that utilize variations of accelerated submodular optimization algorithms along with linear-algebraic methods that can help accelerate the oracle computations. We further explore this combination in conjunction with graph partitioning paradigms to take advantage of the accelerated algorithms in a distributed setting. Finally we demonstrate the key findings on a practical problem in an operational setting. For this, we leverage an example road network with approximately 18k nodes and 27k edges in a traffic control application, where we seek a limited number of k=200 key intersections. This problem can be solved in a serial setting in just under 5 hours providing more than 2 orders of magnitude speed-up over methods that do not consider acceleration techniques.

Visweswara Sathanur, Arun↗

DOE OSTI2015

ADM Analysis of gravity models within the framework of bimetric variational formalism

Bimetric variational formalism was recently employed to construct novel bimetric gravity models. In these models an affine connection is generated by an additional tensor field which is independent of the physical metric. In this work we demonstrate how the ADM decomposition can be applied to study such models and provide some technical intermediate details. Using ADM decomposition we are able to prove that a linear model is unstable as has previously been indicated by perturbative analysis. Moreover, we show that it is also very difficult if not impossible to construct a non-linear model which is ghost-free within the framework of bimetric variational formalism. However, we demonstrate that viable models are possible along similar lines of thought. To this end, we consider a set up in which the affine connection is a variation of the Levi-Civita one. As a proof of principle we construct a gravity model with a massless scalar field obtained this way.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2021

Tunable plasmon-enhanced second-order optical nonlinearity in transition metal dichalcogenide nanotriangles

The development of nanomaterials with a large nonlinear susceptibility is essential for nonlinear nanophotonics. Here we show that transition metal dichalcogenide (TMD) nanotriangles have a large effective second-order susceptibility [χ (2) ] at midinfrared to near-infrared frequencies owing to their broken centrosymmetry. χ (2) is calculated within the density-matrix formalism that accounts for dissipation and screening. χ (2) peaks in the vicinity of both two-photon resonances (specified by the geometry) and plasmon resonances (tunable via the carrier density). Aligning the resonances yields the values of χ (2) as high as 10 –6 m/V. These findings underscore the potential of TMD nanotriangles for nonlinear nanophotonics, particularly second-harmonic generation.

0-dimensional systems↗

DOE OSTI2017

Rectangular diagrams of surfaces: representability

Introduced here is a simple combinatorial way, which is called a rectangular diagram of a surface, to represent a surface in the three-sphere. It has a particularly nice relation to the standard contact structure on S{sup 3} and to rectangular diagrams of links. By using rectangular diagrams of surfaces it is intended, in particular, to develop a method to distinguish Legendrian knots. This requires a lot of technical work of which the present paper addresses only the first basic question: which isotopy classes of surfaces can be represented by a rectangular diagram? Roughly speaking, the answer is this: there is no restriction on the isotopy class of the surface, but there is a restriction on the rectangular diagram of the boundary link arising from the presentation of the surface. The result extends to Giroux's convex surfaces for which this restriction on the boundary has a natural meaning. In a subsequent paper, transformations of rectangular diagrams of surfaces will be considered and their properties will be studied. By using the formalism of rectangular diagrams of surfaces an annulus in S{sup 3} is produced here that is expected to be a counterexample to the following conjecture: if two Legendrian knots cobound an annulus and have zero Thurston-Bennequin numbers relative to this annulus, then they are Legendrian isotopic. Bibliography: 30 titles. (paper)

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2022

Origin of multifractality in solar wind turbulence: the role of current sheets

ABSTRACT In this work, a multifractal framework is proposed to investigate the effects of current sheets in solar wind turbulence. By using multifractal detrended fluctuation analysis coupled with surrogate methods and volatility, two solar wind magnetic field time series are investigated, one with current sheets and one without current sheets. Despite the lack of extreme-events intermittent bursts in the current sheet-free series, both series are shown to be strongly multifractal, although the current sheet-free series displays an almost linear behaviour for the scaling exponent of structure functions. Long-range correlations are shown to be the main source of multifractality for the series without current sheets, while a combination of heavy-tail distribution and non-linear correlations is responsible for multifractality in the series with current sheets. The multifractality in both time series is formally shown to be associated with an energy-cascade process using the p-model.

Gomes, Leonardo F.↗

DOE OSTI2018

IAEA Coordinated Research Project on HTGR Physics, Thermal-Hydraulics, and Depletion Uncertainty Analysis Prismatic HTGR Benchmark Specification: Phase II

In February 2009, the Technical Working Group on Gas Cooled Reactors of the International Atomic Energy Agency (IAEA) recommended that the proposed Coordinated Research Project (CRP) on the High-Temperature Gas Cooled Reactor (HTGR) Uncertainty Analysis in Modeling (UAM) be implemented. This CRP is a continuation of the previous IAEA and Organisation for Economic Cooperation and Development (OECD)/Nuclear Energy Agency (NEA) international activities on verification and validation of available analytical capabilities for HTGR simulation for design and safety evaluations. Within the framework of these activities different numerical and experimental benchmark problems were performed, and insight was gained about specific physics phenomena and the adequacy of analysis methods. Because the prismatic design specification included in this report is based directly on the OECD/NEA Modular HTGR (MHTGR) 350 MW benchmark, participants in both activities can leverage their core models developed for the OECD/NEA benchmark for this CRP benchmark with only minor changes. The CRP on the HTGR UAM Phase II specifications is also directly linked to the Phase I specification document, since the core models required for Phase II exercises are constructed using the lattice models and cross-section libraries developed for Phase 1. It was decided at the Third Research Coordination Meeting (RCM) in May 2017 that the initial scope of CRP activities will be reduced to match the formally approved remaining contract period (June 2019), as well as limited funding and resource availability. A summary of the revised Phases I–IV exercise definitions is provided here.

42 ENGINEERING↗

DOE OSTI2015

DARK MATTER SEARCHES IN THE GAMMA-RAY EXTRAGALACTIC BACKGROUND VIA CROSS-CORRELATIONS WITH GALAXY CATALOGS

We compare the measured angular cross-correlation between the Fermi-Large Area Telescope γ-ray sky and catalogs of extragalactic objects with the expected signal induced by weakly interacting massive particle (WIMP) dark matter (DM). We include a detailed description of the contribution of astrophysical γ-ray emitters such as blazars, misaligned active galactic nucleus (AGN), and star-forming galaxies, and perform a global fit to the measured cross-correlation. Five catalogs are considered: Sloan Digital Sky Survey (SDSS)-DR6 quasars, Two Micron All Sky Survey galaxies, NRAO VLA Sky Survey radio galaxies, SDSS-DR8 Luminous Red Galaxies, and the SDSS-DR8 main galaxy sample. To model the cross-correlation signal, we use the halo occupation distribution formalism to estimate the number of galaxies of a given catalog in DM halos and their spatial correlation properties. We discuss uncertainties in the predicted cross-correlation signal arising from the DM clustering and WIMP microscopic properties, which set the DM γ-ray emission. The use of different catalogs probing objects at different redshifts significantly reduces, though not completely, the degeneracy among the different γ-ray components. We find that the presence of a significant WIMP DM signal is allowed by the data but not significantly preferred by the fit, although this is mainly due to a degeneracy with the misaligned AGN component. With modest substructure boost, the sensitivity of this method excludes thermal annihilation cross sections at 95% level for WIMP masses up to few tens of GeV. Constraining the low-redshift properties of astrophysical populations with future data will further improve the sensitivity to DM.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2018

Cosmic-ray propagation with DRAGON2: II. Nuclear interactions with the interstellar gas

Understanding the isotopic composition of cosmic rays (CRs) observed near Earth represents a milestone towards the identification of their origin. Local fluxes contain all the known stable and long-lived isotopes, reflecting the complex history of primaries and secondaries as they traverse the interstellar medium. For that reason, a numerical code which aims at describing the CR transport in the Galaxy must unavoidably rely on accurate modelling of the production of secondary particles. Here, we provide a detailed description of the nuclear cross sections and decay network as implemented in the forthcoming release of the galactic propagation code DRAGON2. We present the secondary production models implemented in the code and we apply the different prescriptions to compute quantities of interest to interpret local CR fluxes (e.g., nuclear fragmentation timescales, secondary and tertiary source terms). In particular, we develop a nuclear secondary production model aimed at accurately computing the light secondary fluxes (namely: Li, Be, B) above 1 GeV/n. This result is achieved by fitting existing empirical or semi-empirical formalisms to a large sample of measurements in the energy range 100 MeV/n to 100 GeV/n and by considering the contribution of the most relevant decaying isotopes up to iron. Concerning secondary antiparticles (positrons and antiprotons), we describe a collection of models taken from the literature, and provide a detailed quantitative comparison.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2020

Brighter-fatter Effect in Near-infrared Detectors—III. Fourier-domain Treatment of Flat Field Correlations and Application to WFIRST

Weak gravitational lensing has emerged as a leading probe of the growth of cosmic structure. However, the shear signal is very small and accurate measurement depends critically on our ability to understand how non-ideal instrumental effects affect astronomical images. The Wide-Field Infrared Survey Telescope (WFIRST) will fly a focal plane containing 18 Teledyne H4RG-10 near-infrared detector arrays, which present different instrument calibration challenges from previous weak lensing observations. Previous work [Paper I: Hirata & Choi, PASP, 132, 014501 (2020); and Paper II: Choi & Hirata, PASP, 132, 014502 (2020)] has shown that correlation functions of flat field images, including cross-correlations between different time slices that are enabled by the non-destructive read capability of the infrared detectors, are effective tools for disentangling linear and nonlinear inter-pixel capacitance (IPC) and the brighter-fatter effect (BFE). Here we present a Fourier-domain treatment of the flat field correlations, which allows us to expand the previous formalism to all orders in IPC, BFE, and classical nonlinearity. We show that biases in simulated flat field analyses in Paper I are greatly reduced through the use of this formalism. We then apply this updated formalism to flat field data from three WFIRST flight candidate detectors, and explore the robustness to variations in the analysis. We find that the BFE is present in all three detectors, and that its contribution to the flat field correlations dominates over the nonlinear IPC, in accordance with the results from Paper II on a development detector. The magnitude of the BFE is such that the effective area of a pixel is increased by (3.54 ± 0.03) × 10 -7 for every electron deposited in a neighboring pixel (sensor chip assembly [SCA] 20829, statistical error, not IPC-deconvolved). We compare IPC maps from flat field autocorrelation measurements to those obtained from the single pixel reset method and find a median difference of 0.113% for SCA 20829. After further diagnosis of this difference, we ascribe it largely to an additional source of cross-talk, the vertical trailing pixel effect, and recommend further work to develop a model for this effect. These results represent a significant step toward calibration of the non-ideal effects in WFIRST detectors.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2016

A Well-Posed Two Phase Flow Model and its Numerical Solutions for Reactor Thermal-Fluids Analysis

A 7-equation two-phase flow model and its numerical implementation is presented for reactor thermal-fluids applications. The equation system is well-posed and treats both phases as compressible flows. The numerical discretization of the equation system is based on the finite element formalism. The numerical algorithm is implemented in the next generation RELAP-7 code (Idaho National Laboratory (INL)’s thermal-fluids code) built on top of an other INL’s product, the massively parallel multi-implicit multi-physics object oriented code environment (MOOSE). Some preliminary thermal-fluids computations are presented.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2017

Towards a Semantically-Enabled Control Strategy for Building Simulations: Integration of Semantic Technologies and Model Predictive Control

State-of-the-art building simulation control methods incorporate physical constraints into their mathematical models, but omit implicit constraints associated with policies of operation and dependency relationships among rules representing those constraints. To overcome these shortcomings, there is a recent trend in enabling the control strategies with inference-based rule checking capabilities. One solution is to exploit semantic web technologies in building simulation control. Such approaches provide the tools for semantic modeling of domains, and the ability to deduce new information based on the models through use of Description Logic (DL). In a step toward enabling this capability, this paper presents a cross-disciplinary data-driven control strategy for building energy management simulation that integrates semantic modeling and formal rule checking mechanisms into a Model Predictive Control (MPC) formulation. The results show that MPC provides superior levels of performance when initial conditions and inputs are derived from inference-based rules.

Delgoshaei, Parastoo↗

DOE OSTI2025

Benders Decomposition Using Graph Modeling and Multi-Parametric Programming

Benders decomposition is a widely used method for solving large and structured optimization problems, but its performance is affected by the repeated solution of subproblems. We propose a flexible and modular algorithmic framework for accelerating Benders decomposition. Specifically, we express the problem structure by using a graph-theoretic modeling abstraction in which nodes represent optimization subproblems and edges represent connectivity between subproblems. A key innovation of our approach is that we embed multiparametric programming (mp) surrogates for node subproblems, which maps the exact analytical map of the subproblem solution space. The use of mp surrogates allows us to replace subproblem solves with fast look-ups and function evaluations for primal and dual variables during the iterative Benders process. We formally show the equivalence between classical Benders cuts and those derived from the mp solution. We implement our framework in the open-source PlasmoBenders.jl software package. To demonstrate the capabilities of the proposed framework, we apply it to a two-stage stochastic programming problem, which aims to make optimal capacity expansion decisions under market uncertainty. We evaluate both single-cut and multicut variants of Benders decomposition and show that the use of mp surrogates achieves substantial speedups in subproblem solve time, while preserving the convergence guarantees of Benders decomposition. We highlight advantages in solution analysis and interpretability that is enabled by mp critical region tracking; specifically, we show that these reveal how decisions evolve geometrically across the Benders search. Our results aim to demonstrate that combining surrogate modeling with graph modeling offers a promising and extensible foundation for structure-exploiting decomposition. In addition, by decomposing the problem into more tractable subproblems, the proposed approach also aims to overcome scalability issues of mp. Finally, the use of mp surrogates provides a unifying and modular optimization framework that enables the representation of heterogeneous node subproblems as modeling objects with a homogeneous structure.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2016

WE-FG-206-06: Dual-Input Tracer Kinetic Modeling and Its Analog Implementation for Dynamic Contrast-Enhanced (DCE-) MRI of Malignant Mesothelioma (MPM)

Purpose: To use dual-input tracer kinetic modeling of the lung for mapping spatial heterogeneity of various kinetic parameters in malignant MPM Methods: Six MPM patients received DCE-MRI as part of their radiation therapy simulation scan. 5 patients had the epitheloid subtype of MPM, while one was biphasic. A 3D fast-field echo sequence with TR/TE/Flip angle of 3.62ms/1.69ms/15° was used for DCE-MRI acquisition. The scan was collected for 5 minutes with a temporal resolution of 5-9 seconds depending on the spatial extent of the tumor. A principal component analysis-based groupwise deformable registration was used to co-register all the DCE-MRI series for motion compensation. All the images were analyzed using five different dual-input tracer kinetic models implemented in analog continuous-time formalism: the Tofts-Kety (TK), extended TK (ETK), two compartment exchange (2CX), adiabatic approximation to the tissue homogeneity (AATH), and distributed parameter (DP) models. The following parameters were computed for each model: total blood flow (BF), pulmonary flow fraction (γ), pulmonary blood flow (BF-pa), systemic blood flow (BF-a), blood volume (BV), mean transit time (MTT), permeability-surface area product (PS), fractional interstitial volume (vi), extraction fraction (E), volume transfer constant (Ktrans) and efflux rate constant (kep). Results: Although the majority of patients had epitheloid histologies, kinetic parameter values varied across different models. One patient showed a higher total BF value in all models among the epitheloid histologies, although the γ value was varying among these different models. In one tumor with a large area of necrosis, the TK and ETK models showed higher E, Ktrans, and kep values and lower interstitial volume as compared to AATH and DP and 2CX models. Kinetic parameters such as BF-pa, BF-a, PS, Ktrans values were higher in surviving group compared to non-surviving group across most models. Conclusion: Dual-input tracer kinetic modeling is feasible in determining micro-vascular characteristics of MPM. This project was supported from Cycle for Survival and MSK Imaging and radiation science (IMRAS) grants.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2013

Genome-scale models of metabolism and gene expression extend and refine growth phenotype prediction

Growth is a fundamental process of life. Growth requirements are well-characterized experimentally for many microbes; however, we lack a unified model for cellular growth. Such a model must be predictive of events at the molecular scale and capable of explaining the high-level behavior of the cell as a whole. Here, we construct an ME-Model for Escherichia coli—a genome-scale model that seamlessly integrates metabolic and gene product expression pathways. The model computes B80% of the functional proteome (by mass), which is used by the cell to support growth under a given condition. Metabolism and gene expression are interdependent processes that affect and constrain each other. We formalize these constraints and apply the principle of growth optimization to enable the accurate prediction of multi-scale phenotypes, ranging from coarse-grained (growth rate, nutrient uptake, by-product secretion) to fine-grained (metabolic fluxes, gene expression levels). Our results unify many existing principles developed to describe bacterial growth.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2021

Windowed multipole representation of R -matrix cross sections

Nuclear cross sections are basic inputs to any nuclear computation. Campaigns of experiments are fitted with the parametric R-matrix model of quantum nuclear interactions, and the resulting cross sections are documented—both pointwise and as resonance parameters (with uncertainties)—in standard evaluated nuclear data libraries (ENDF, JEFF, BROND, JENDL, CENDL, TENDL): these constitute our common knowledge of fundamental low-energy nuclear cross sections. In the past decade, a collaborative effort has been deployed to establish a new nuclear cross-section library format—the Windowed Multipole Library—with the goal of considerably reducing the computational cost of cross-section calculations in nuclear transport simulations. This work lays the theoretical foundations underpinning these efforts. From general R-matrix scattering theory, we derive the windowed multipole representation of nuclear cross sections. Though physically and mathematically equivalent to R-matrix cross sections, the windowed multipole representation is particularly well suited for subsequent temperature treatment of angle-integrated cross sections, in particular Doppler broadening, which is the averaging of cross sections over the thermal motion of the target atoms. Doppler broadening is of critical importance in neutron transport applications, as it ensures the stability of many nuclear reactors (negative thermal reactivity). Yet, Doppler broadening of nuclear cross sections has been a considerable bottleneck for nuclear transport computations, often requiring memory-costly pretabulations. We show that the windowed multipole representation can perform accurate Doppler broadening analytically (up to the first reaction threshold), from which we derive cross-section temperature derivatives to any order—all computable on the fly (without precalculations stored in memory). Furthermore, we here establish a way of converting the R-matrix resonance parameters uncertainty (covariance matrices) into windowed multipole parameters uncertainty. We show that generating stochastic nuclear cross sections by sampling from the resulting windowed multipole covariance matrix can reproduce the cross-section uncertainty in the original nuclear data file. The windowed multipole representation is therefore a novel nuclear physics formalism able to generate Doppler broadened stochastic nuclear cross sections on the fly, unlocking breakthrough computational gains for nuclear computations. Through this foundational paper, we hope to make the windowed multipole representation accessible, reproducible, and usable for the nuclear physics community, as well as provide the theoretical basis for future research on expanding its capabilities.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2011

The Retrocausal Nature of Quantum Measurement Revealed by Partial and Weak Measurements

Quantum measurement is sometimes more effective when its result is not definite. Partial measurement turns the initial superposition not into a certain state but to a greater probability for it, enabling probing the quantum state in cases where complete measurement makes the noncommuting variables inaccessible. It also enables full quantum erasure that, unlike prevailing method, can be carried out even on recorded results. Aharonov's weak measurement is another method of imprecisely measuring quantum variables, outsmarting the uncertainty principle in even subtler ways. Happily, the two methods complement and corroborate one another in several interesting ways. We gedankenly apply these measurements to the EPR case. A pair of entangled particles undergoes more than one pair of partial and weak measurements, which, unlike complete measurements, leave them partially correlated. Their erasure is then shown to be as nonlocal as measurement itself. Surprisingly, the temporal relations between such measurements in the EPR setting do not follow the temporal sequence perceived by an external observer. For each particle, the measurements performed on the other operate as if they occurred (with signs reversed) in its own past, and in reversed order. This fully accords with Cramer's transactional interpretation and Aharonov's two state-vector formalism.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2016

A parametrisation of modified gravity on nonlinear cosmological scales

Viable modifications of gravity on cosmological scales predominantly rely on screening mechanisms to recover Einstein's Theory of General Relativity in the Solar System, where it has been well tested. A parametrisation of the effects of such modifications in the spherical collapse model is presented here for the use of modelling the modified nonlinear cosmological structure. The formalism allows an embedding of the different screening mechanisms operating in scalar-tensor theories through large values of the gravitational potential or its first or second derivatives as well as of linear suppression effects or more general transitions between modified and Einstein gravity limits. Each screening or suppression mechanism is parametrised by a time, mass, and environment dependent screening scale, an effective modified gravitational coupling in the fully unscreened limit that can be matched to linear theory, the exponent of a power-law radial profile of the screened coupling, determined by derivatives, symmetries, and potentials in the scalar field equation, and an interpolation rate between the screened and unscreened limits. Along with generalised perturbative methods, the parametrisation may be used to formulate a nonlinear extension to the linear parametrised post-Friedmannian framework to enable generalised tests of gravity with the wealth of observations from the nonlinear cosmological regime.

79 ASTRONOMY AND ASTROPHYSICS↗