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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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104 records · Page 6

A Probabilistic Scheme for Semilinear Nonlocal Diffusion Equations with Volume Constraints

This work presents a probabilistic scheme for solving semilinear nonlocal diffusion equations with volume constraints and integrable kernels. The nonlocal model of interest is defined by a time-dependent semilinear partial integro-differential equation (PIDE), in which the integro-differential operator consists of both local convection-diffusion and nonlocal diffusion operators. Here, our numerical scheme is based on the direct approximation of the nonlinear Feynman–Kac formula that establishes a link between nonlinear PIDEs and stochastic differential equations. The exploitation of the Feynman–Kac representation avoids solving dense linear systems arising from nonlocal operators. Compared with existing stochastic approaches, our method can achieve first-order convergence after balancing the temporal and spatial discretization errors, which is a significant improvement of existing probabilistic/stochastic methods for nonlocal diffusion problems. Error analysis of our numerical scheme is established. The effectiveness of our approach is shown in two numerical examples. The first example considers a three-dimensional nonlocal diffusion equation to numerically verify the error analysis results. The second example presents a physics problem motivated by the study of heat transport in magnetically confined fusion plasmas.

97 MATHEMATICS AND COMPUTING↗

How can a diverse set of integral and semi-integral measurements inform identification of discrepant nuclear data? [Slides]

Importance of nuclear data to bias changed significantly when including diverse measurement sets. LLNL pulsed sphere measurements provided information for 9 Be nuclear data above 2 MeV and subcritical benchmarks provided information for 240 Pu nuclear data between 100 keV and 10 MeV. Pulsed sphere leakage spectra and neutron noise observables are differently sensitive to nuclear data compared to critical benchmarks. Leakage spectra are sensitive to nuclear data above 5 MeV. Count rate and Feynman Y are more sensitive to nuclear data. A change in bias can help evaluators identify discrepant nuclear data. In the future, EUCLID plans to perform RAFIEKI analysis with additional benchmark and measurement sets.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Gravitational Wave Scattering via the Born Series: Scalar Tidal Matching to 𝒪⁡(𝐺 7 ) and Beyond

We introduce a novel method to compute gravitational wave amplitudes within the framework of effective field theory. By reinterpreting the Feynman diagram expansion as a Born series, our method offers several key advantages. It directly yields partial wave amplitudes, streamlining the matching with black hole perturbation theory. Long-distance gravitational interactions are unambiguously factorized from short-distance tidal effects, including dissipation, which are systematically incorporated via an in-in worldline effective action. Crucially, at every order in perturbation theory, integrals are expressed in terms of harmonic polylogarithms, enabling an end-to-end computation scalable to arbitrary orders. We illustrate the method with new predictions for scalar black hole Love numbers and their renormalization group equations to 𝒪⁡(𝐺 7 ).

effective field theory↗

Tensor Network Path Integral Study of Dynamics in B850 LH2 Ring with Atomistically Derived Vibrations

The recently introduced multisite tensor network path integral (MS-TNPI) allows simulation of extended quantum systems coupled to dissipative media. We use MS-TNPI to simulate the exciton transport and the absorption spectrum of a B850 bacteriochlorophyll (BChl) ring. The MS-TNPI network is extended to account for the ring topology of the B850 system. Accurate molecular-dynamics-based description of the molecular vibrations and the protein scaffold is incorporated through the framework of Feynman–Vernon influence functional. To relate the present work with the excitonic picture, an exploration of the absorption spectrum is done by simulating it using approximate and topologically consistent transition dipole moment vectors. Comparison of these numerically exact MS-TNPI absorption spectra are shown with second-order cumulant approximations. Finally, the effect of temperature on both the exact and the approximate spectra is also explored.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

A Synthesis of Fluid Dynamics and Quantum Chemistry for the Design of Nanoelectronics

In 1959, during a famous lecture entitled "There's Plenty of Room at the Bottom", Richard Feynman focused on the startling technical possibilities that would exist at the limit of miniaturization, that being atomically precise devices with dimensions in the nanometer range. A nanometer is both a convenient unit of length for medium to large sized molecules, and the root of the name of the new interdisciplinary field of "nanotechnology". Essentially, "nanoelectronics" denotes the goal of shrinking electronic devices, such as diodes and transistors, as well as integrated circuits of such devices that can perform logical operations, down to dimensions in the range of 100 nanometers. The thirty-year hiatus in the development of nanotechnology can figuratively be seen as a period of waiting for the bottom-up and atomically precise construction skills of synthetic chemistry to meet the top-down reductionist aspirations of device physics. The sub-nanometer domain of nineteenth-century classical chemistry has steadily grown, and state-of-the-art supramolecular chemistry can achieve atomic precision in non-repeating molecular assemblies of the size desired for nanotechnology. For nanoelectronics in particular, a basic understanding of the electron transport properties of molecules must also be developed. Quantum chemistry provides powerful computational methods that can accurately predict the properties of small to medium sized molecules on a desktop workstation, and those of large molecules if one has access to a supercomputer. Of the many properties of a molecule that quantum chemistry routinely predicts, the ability to carry a current is one that had not even been considered until recently. "Currently", there is a controversy over just how to define this key property. Reminiscent of the situation in high-Tc superconductivity, much of the difficulty arises from the different models that are used to simplify the complex electronic structure of real materials. A model-independent approach has been proposed, that sacrifices the plentiful molecular orbitals and Bloch functions of conventional approaches, for a single three-dimensional observable quantity, the electron momentum density Pi(sub rho). This quantity is simply the probability of any electron having momentum rho, multiplied by the total number of electrons in the system (the position of the electron is uncertain). We have explored the utility of this new approach in providing a fundamental understanding of the electron transport properties of molecules that have provi been nominated as candidates for components in the design of nanoelectronics; phenylene-ethynylene oligomers. Some of the molecular systems that have been studied are sketched below.

MacDougall, Preston J.↗

Preliminary RAM-RODD results for the MUSiC subcritical configurations

The Measurement of Uranium Subcritical and Critical (MUSiC) was performed at the DOE’s National Criticality Experiments Research Center (NCERC) located in the Nevada National Security Site (NNSS). The measurement utilized the Rocky Flats shells to perform benchmark measurements of similar highly enriched uranium (HEU) systems that span a wide range of reactivities. The Rocky Flats (RF) shells are 93.16% U-235 enriched metal hemishells that can be stacked concentrically. Ten configurations were measured with effective multiplication factors spanning between deeply subcritical (~ 0.64) through delayed critical. Details of the measured configurations are listed in Table 1. This unique set of measurements with its large span of reactivies is being used to determine the range over which neutron noise techniques such as Feynman variance-to-mean, Rossi-alpha, and pulsed neutron source techniques can be accurately employed for a bare HEU system. The results of the measurements will be published as a benchmark in The International Criticality Safety Benchmark Evaluation Project (ICSBEP) Handbook. The results will support the growing amount of subcritical benchmark data, such as the SCRaP measurements, that is available to the community. The measurements were performed using several different detector systems for the purposes of cross-validation and obtaining detector independent results. Four detector systems were deployed, three by the NCERC team and one from the University of Michigan. The detector systems included a Neutron Multiplicity Array Detector (NoMAD) system (similar to the MC-15), four small volume 0.635 cm (Ø) × 7.59 cm 3 He detectors (ideal for measuring prompt neutron decay constants due to their fast recovery speed), the Rossi Alpha Measurements – Rapid Organic (n, γ) Discrimination Detector (RAM-RODD), and the Organic Scintillator Array (OSCAR). RAM-RODD is an array of eight 5.08 cm (Ø) × 5.08 cm EJ-309 organic scintillator detectors. OSCAR is a University of Michigan system and is an array of twelve 5.08 cm (Ø) × 5.08 cm stilbene detectors. Details of measurements performed with OSCAR will be discussed in a separate talk. The focus of this work is preliminary results obtained by RAM-RODD for the 8 subcritical configurations. Additional details on the measurements and on the setup and deployment of RAM-RODD will be discussed. Preliminary neutron noise analysis results including Rossi-alpha and Feynman-alpha will also be presented.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Solar energetic particle events: Statistical modelling and prediction

Solar energetic particle events (SEPEs) can have a significant effect on the design and operation of earth orbiting and interplanetary spacecraft. In relation to this, the calculation of proton fluences and fluxes are considered, describing the current state of the art in statistical modeling. A statistical model that can be used for the estimation of integrated proton fluences for different mission durations of greater than one year is reviewed. The gaps in the modeling capabilities of the SEPE environment, such as a proton flux model, alpha particle and heavy ion models and solar cycle variations are described together with the prospects for the prediction of events using neural networks.

Gabriel, S. B.↗

Real-space formulation of the stress tensor for O (N) density functional theory: Application to high temperature calculations

We present an accurate and efficient real-space formulation of the Hellmann–Feynman stress tensor for O (N) Kohn–Sham density functional theory (DFT). While applicable at any temperature, the formulation is most efficient at high temperature where the Fermi–Dirac distribution becomes smoother and the density matrix becomes correspondingly more localized. We first rewrite the orbital-dependent stress tensor for real-space DFT in terms of the density matrix, thereby making it amenable to O (N) methods. We then describe its evaluation within the O (N) infinite-cell Clenshaw–Curtis Spectral Quadrature (SQ) method, a technique that is applicable to metallic and insulating systems, is highly parallelizable, becomes increasingly efficient with increasing temperature, and provides results corresponding to the infinite crystal without the need of Brillouin zone integration. We demonstrate systematic convergence of the resulting formulation with respect to SQ parameters to exact diagonalization results and show convergence with respect to mesh size to the established plane wave results. Here, we employ the new formulation to compute the viscosity of hydrogen at 10 6 K from Kohn–Sham quantum molecular dynamics, where we find agreement with previous more approximate orbital-free density functional methods.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

What is the geometry of effective field theories?

We elaborate on a recently proposed geometric framework for scalar effective field theories. Starting from the action, a metric can be identified that enables the construction of geometric quantities on the associated functional manifold. These objects transform covariantly under general field redefinitions that relate different operator bases, including those involving derivatives. We present a novel geometric formula for the amplitudes of the theory, where the vertices in Feynman diagrams are replaced by their geometrized counterparts. This makes the on-shell covariance of amplitudes manifest, providing the link between functional geometry and effective field theories.

effective field theory↗

NLO QCD corrections to full off-shell production of $t\overline{t}Z$ including leptonic decays

Motivated by ongoing new physics searches in the top-quark sector at the Large Hadron Collider we report on the calculation of NLO QCD corrections to the Standard Model $pp$→$t\overline{t}Z + X$ process in the tetra-lepton decay channel. This calculation is based on the matrix elements for the $e^+v_eμ^-\bar v_μb\bar bτ^+τ^-$ final state and includes all resonant and non-resonant Feynman diagrams, interferences and off-shell effects of the top quark as well as the W and Z gauge bosons. Also incorporated are photon-induced contributions. As it is customary for such studies, we show theoretical predictions for both fixed and dynamical factorisation and renormalisation scale choices and different PDF sets. Furthermore, we study the main theoretical uncertainties that are associated with neglected higher-order terms in the perturbative expansion and with the parameterisation of the PDF sets. In order to investigate the size of off-shell effects and higher-order corrections in top-quark decays, we perform a second computation for this process, which is based on the narrow-width-approximation where the top quarks, W and Z gauge bosons are kept on-shell. Results are given for the integrated and differential fiducial cross sections for the LHC Run II center-of-mass energy of 13 TeV.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Status of the data acquisition, trigger, and slow control systems of the Mu2e experiment at Fermilab

The Mu2e experiment at the Fermilab will search for a coherent neutrinoless conversion of a muon into an electron in the field of an aluminum nucleus with a sensitivity improvement by a factor of 10,000 over existing limits. In this work, the Mu2e Trigger and Data Acquisition System (TDAQ) uses otsdaq framework as the online Data Acquisition System (DAQ) solution. Developed at Fermilab, otsdaq integrates several framework components — an artdaq-based DAQ, an art-based event processing, and an EPICS-based detector control system (DCS), and provides a uniform multi-user interface to its components through a web browser. Data streams from the Mu2e tracker and calorimeter are handled by the artdaq-based DAQ and processed by a one-level software trigger implemented within the art framework. Events accepted by the trigger have their data combined, post-trigger, with the separately read out data from the Mu2e Cosmic Ray Veto system. Foundation of the Mu2e DCS, EPICS – an Experimental Physics and Industrial Control System – is an open-source platform for monitoring, controlling, alarming, and archiving. A prototype of the TDAQ and the DCS systems has been built and tested over the last three years at Fermilab’s Feynman Computing Center, and now the production system installation is underway. This work presents their status and focus on the installation plans and procedures for racks, workstations, network switches, gateway computers, DAQ hardware, slow controls implementation, and testing.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Slow control and TDAQ systems installation and tests in the Mu2e experiment

The Mu2e experiment at Fermilab will attempt to detect a coherent neutrinoless conversion of a muon into an electron in the field of an aluminum nucleus, with a sensitivity that is 10,000 times greater than existing limits. The Mu2e trigger and data acquisition system (TDAQ) uses the otsdaqframework as its online Data Acquisition System (DAQ) solution. Developed at Fermilab, otsdaq integrates several components, such as an artdaq-based DAQ, an art-based event processing, and an EPICS-based detector control system (DCS), and provides a uniform multi-user interface toits components through a web browser. The data streams from the Mu2e tracker and calorimeter are handled by the artdaq-based DAQ and processed by a one-level software trigger implemented within the art framework. Events accepted by the trigger have their data combined, post-trigger, with the separately read-out data from the Mu2e Cosmic Ray Veto system. The foundation of Mu2e DCS, EPICS, an Experimental Physics and Industrial Control System, is an open-source platform for monitoring, controlling, alarming, and archiving. Over the last three years, a prototype ofthe TDAQ and DCS systems has been built and tested at Fermilab’s Feynman Computing Center.Currently, the production system installation is underway. At the end, this work presents a brief update on the installation of racks and DAQ hardware.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Testing quantum gravity using pulsed optomechanical systems

An interesting idea, dating back to Feynman [Report from Chapel Hill Conference, edited by C. M. DeWitt and D. Rickles (1957)], argues that quantum mechanics may break down for large masses if one entertains the possibility that gravity can be “classical,” thereby leading to predictions different from conventional low-energy quantum gravity. Despite the technical difficulty in testing such deviations, a large number of experimental proposals have been put forward due to the high level of fundamental interest. Here, we consider the Schrödinger-Newton (SN) theory and the correlated worldline (CWL) theory, and show that they can be distinguished from conventional quantum mechanics, as well as each other, by performing pulsed optomechanics experiments. For CWL specifically we develop a framework resembling the commonly used “Heisenberg-picture” treatment of coupled oscillators, allowing one to perform simple calculations for such systems without delving into the deeper path-integral formalism. We find that discriminating between the theories will be very difficult until experimental control over low frequency quantum optomechanical systems is pushed much further. Furthermore, the predicted departures of SN and CWL from quantum mechanics occur at the same scale, so both alternative models could in principle be probed by a single experiment.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Kinematic flow from the flow of cuts

The wavefunction coefficients of conformally coupled scalars in power-law FRW cosmologies satisfy differential equations governed by a set of simple combinatorial rules known as the kinematic flow. In this paper we derive the kinematic flow, expressed using a set of differential forms referred to as the cut basis, from a geometric perspective, relying solely on the cosmological hyperplane arrangement and without invoking bulk physics. Each element of the cut basis corresponds to the positive geometry associated to an independent cut of the physical FRW-form and can be labeled by decorating (minors of) the truncated Feynman graph with an acyclic orientation. We provide a straightforward prescription to associate a logarithmic differential form to each element of the cut basis by considering its corresponding decorated graph. Moreover, we show that the residues of the physical FRW-form are canonical forms of certain graphical zonotopes labeled by the same set of decorated graphs. These zonotopes control the cut combinatorics -- flow of cuts -- of the physical FRW-form and the cut basis (by construction). Using the theory of relative twisted cohomology and intersection theory, we derive a closed form formula for the differential equations of the cut basis. We also introduce combinatorial rules that compute the kinematic differential of any basis element without explicit calculation. The combinatorics of our differential equations is a natural consequence of the flow of cuts and is equivalent (up to rescaling) to the kinematic flow for the recently studied time integral basis. In particular, our differential equations decouple into exponentially many sectors, one for each way of cutting a subset of edges of the graph.

General Relativity and Quantum Cosmology↗