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DOE OSTI2024

Non-equilibrium rate theory for polariton relaxation dynamics

We derive an analytic expression of the non-equilibrium Fermi’s golden rule (NE-FGR) expression for a Holstein–Tavis–Cumming Hamiltonian, a universal model for many molecules collectively coupled to the optical cavity. These NE-FGR expressions capture the full-time-dependent behavior of the rate constant for transitions from polariton states to dark states. The rate is shown to be reduced to the well-known frequency domain-based equilibrium Fermi’s golden rule (E-FGR) expression in the equilibrium and collective limit and is shown to retain the same scaling with the number of sites in non-equilibrium and non-collective cases. We use these NE-FGR to perform population dynamics with a time-non-local and time-local quantum master equation and obtain accurate population dynamics from the initially occupied upper or lower polariton states. Furthermore, NE-FGR significantly improves the accuracy of the population dynamics when starting from the lower polariton compared to the E-FGR theory, highlighting the importance of the non-Markovian behavior and the short-time transient behavior in the transition rate constant.

Chemical dynamics↗

DOE OSTI2020

Curation of Ground-Truth Validated Benchmarking Datasets for Fault Detection & Diagnostics Tools

Fault detection and diagnostics (FDD) analytical tools for heating, ventilation and air conditioning (HVAC) systems represent one of the most active areas of smart building technology development. A diversity of techniques is used for FDD analytics, spanning physical models, black box, and rule-based approaches, and researchers continuously strive to develop improved algorithms. With FDD algorithm numbers now in the hundreds, there is a need for performance evaluation of these algorithms in order to assess improvements, improve costeffectiveness, and to prioritize investment in the further development of these technologies. A persistent challenge of FDD advance has been the lack of common datasets to benchmark the performance accuracy of FDD algorithms. This paper summarizes the successful curation of HVAC operational data, paired with validated ground-truth information regarding the presence and absence of faults. The current dataset, consisting of both simulation and experimental data, will evolve to include a larger set of HVAC systems with the objective of creating the largest publicly available dataset to be used by FDD developers, users, and researchers to compare and contrast performance accuracy across FDD algorithms, helping to drive improvements that will spur greater market adoption of FDD tools. Furthermore, in order to avoid previously observed issues with contributed datasets and ensure high quality and consistency of future submissions, the development of data validation and ground-truth assessment protocol is detailed in this study.

Casillas, Armando↗

NASA NTRS1979

Prediction of properties of intraply hybrid composites

Equations based on the mixtures rule are presented for predicting the physical, thermal, hygral, and mechanical properties of unidirectional intraply hybrid composites (UIHC) from the corresponding properties of their constituent composites. Bounds were derived for uniaxial longitudinal strengths, tension, compression, and flexure of UIHC. The equations predict shear and flexural properties which agree with experimental data from UIHC. Use of these equations in a composites mechanics computer code predicted flexural moduli which agree with experimental data from various intraply hybrid angleplied laminates (IHAL). It is indicated, briefly, how these equations can be used in conjunction with composite mechanics and structural analysis during the analysis/design process.

Chamis, C. C.↗

NASA NTRS2021

A Machine Learning Approach to Predict Aircraft Landing Times using Mediated Predictions from Existing Systems

We developed a novel approach for predicting the landing time of airborne flights in real-time operations. The first step predicts a landing time by using mediation rules to select from among physics-based predictions (relying on the expected flight trajectory) already available in real time in the Federal Aviation Administration System Wide Information Management system data feeds. The second step uses a machine learning model built upon the mediated predictions. The model is trained to predict the error in the mediated prediction, using features describing the current state of an airborne flight. These features are calculated in real time from a relatively small number of data elements that are readily available for airborne flights. Initial results based on five months of data at six large airports demonstrate that incorporating a machine learning model on top of the mediated physics-based prediction can lead to substantial additional improvements in prediction quality.

Machine learning↗

NASA NTRS2021

A Machine Learning Approach to Predict Aircraft Landing Times using Mediated Predictions from Existing Systems

Machine learning↗

NASA NTRSDate not supplied

A Moving Discontinuous Galerkin Method with Interface Condition Enforcement for Reacting Hypersonic Flows

The necessity of enforcing conservation in computational elements or cells (element conservation) for discontinuous solutions is well understood and respected for solving conservation laws in computational fluid dynamics (CFD). In contrast, interface conservation, where the conservation across cell interfaces is enforced, is long ignored, and yet is also ruled and required by the underlying physics just like element conservation. Violation of the interface conservation across discontinuities is the root cause why an exact discontinuous solution can never be achieved in shock capturing methods. The interface conservation is examined and explored in this talk. Moving discontinuous Galerkin (MDG) finite element method with interface conservation enforcement (MDG-ICE) [1],[2] are then presented for solving compressible flow problems with discontinuities based on the observation that the interface conservation can only be satisfied, only when mesh interfaces are aligned with discontinuities. In the MDG-ICE formulation, both conservative quantities and grid geometry are considered as independent variables. A space-time DG formulation is used to solve the multi-material compressible Euler equations in the standard discontinuous solution space and the discrete grid geometry is solved using a variational formulation in a continuous space. A self-adaptive Levenberg-Marquardt method is utilized to solve the resulting over-determined system of nonlinear equations arising from the MDG-ICE formulation. A number of numerical experiments for a variety of flow problems are conducted to assess the accuracy and performance of the MDG-ICE method. Numerical results obtained indicate that the MDG-ICE method is able to deliver the designed order of both h- and p-convergence even for discontinuous solutions, and detect all types of interfaces, via interface condition enforcement and satisfy, via grid movement, the compressible Euler equations and the associated interface condition.

Discontinuous Galekin↗

DOE OSTI2023

Physical Security Timeline Analysis in Support of Advanced Reactor Demonstration and Deployment

This report presents the regulatory requirements and directions on the physical security of advanced nuclear reactors in USA. Presently, a rule is being proposed that allows for a performance-based analysis. In determining the physical security requirements for an advanced reactor, new tools may be desired to conduct a performance-based analysis. These tools should incorporate dynamic analysis methods to provide as much realism as possible. In comparison, the security requirements for existing light water reactors (LWRs) are much more prescriptive and the analysis conducted to establish the required physical security strategies were more easily performed with static analysis. In order to achieve the cost goals that advanced reactors require for adoption; the nuclear security force required should not be excessive. Dynamic physical security analysis methods and tools have been developed by the US Department of Energy (DOE) Light Water Reactor Sustainability (LWRS) program. This report details how the dynamic risk analysis tools developed in the LWRS program using the dynamic risk modelling tool, EMRALD, may be adapted for use in analyzing the physical security designs for advanced reactors accounting for variable performance-based requirements. This report provides an example analysis of a hypothetical SFR using publicly available information and generic assumptions to demonstrate the methods and potential presentation and analysis of the results. No actual plant information is used in this example analysis. Future work in this area will create additional models that can be adapted for any advanced reactor concept and use various security features to create a physical security system that provides adequate protection from radiological theft and sabotage.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS1989

A direct procedure for interpolation on a structured curvilinear two-dimensional grid

A direct procedure is presented for locally bicubic interpolation on a structured, curvilinear, two-dimensional grid. The physical (Cartesian) space is transformed to a computational space in which the grid is uniform and rectangular by a generalized curvilinear coordinate transformation. Required partial derivative information is obtained by finite differences in the computational space. The partial derivatives in physical space are determined by repeated application of the chain rule for partial differentiation. A bilinear transformation is used to analytically transform the individual quadrilateral cells in physical space into unit squares. The interpolation is performed within each unit square using a piecewise bicubic spline.

Zingg, David W.↗

DOE OSTI2024

Technical Language Processing of Nuclear Power Plants Equipment Reliability Data

Operating nuclear power plants (NPPs) generate and collect large amounts of equipment reliability (ER) element data that contain information about the status of components, assets, and systems. Some of this information is in textual form where the occurrence of abnormal events or maintenance activities are described. Analyses of NPP textual data via natural language processing (NLP) methods have expanded in the last decade, and only recently the true potential of such analyses has emerged. So far, applications of NLP methods have been mostly limited to classification and prediction in order to identify the nature of the given textual element (e.g., safety or non-safety relevant). In this paper, we target a more complex problem: the automatic generation of knowledge based on a textual element in order to assist system engineers in assessing an asset’s historical health performance. The goal is to assist system engineers in the identification of anomalous behaviors, cause–effect relations between events, and their potential consequences, and to support decision-making such as the planning and scheduling of maintenance activities. “Knowledge extraction” is a very broad concept whose definition may vary depending on the application context. In our particular context, it refers to the process of examining an ER textual element to identify the systems or assets it mentions and the type of event it describes (e.g., component failure or maintenance activity). In addition, we wish to identify details such as measured quantities and temporal or cause–effect relations between events. This paper describes how ER textual data elements are first preprocessed to handle typos, acronyms, and abbreviations, then machine learning (ML) and rule-based algorithms are employed to identify physical entities (e.g., systems, assets, and components) and specific phenomena (e.g., failure or degradation). A few applications relevant from an NPP ER point of view are presented as well.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS2001

Spectral Classification of Similar Materials using the Tetracorder Algorithm: The Calcite-Epidote-Chlorite Problem

Recent work on automated spectral classification algorithms has sought to distinguish ever-more similar materials. From modest beginnings separating shade, soil, rock and vegetation to ambitious attempts to discriminate mineral types and specific plant species, the trend seems to be toward using increasingly subtle spectral differences to perform the classification. Rule-based expert systems exploiting the underlying physics of spectroscopy such as the US Geological Society Tetracorder system are now taking advantage of the high spectral resolution and dimensionality of current imaging spectrometer designs to discriminate spectrally similar materials. The current paper details recent efforts to discriminate three minerals having absorptions centered at the same wavelength, with encouraging results.

Dalton, J. Brad↗

DOE OSTI2023

Catching the Killer: Dynamic Disorder Design Rules for Small–Molecule Organic Semiconductors

Small-molecule organic semiconductors are promising materials for applications ranging from solar cells to medical sensors. Their nearly infinite design space means that, in theory, it is possible to tailor the material to the exact specifications of a particular application. In reality; however, design rules to improve mobility (μ) remain elusive because of the complex calculations required to understand its limiters. Transient localization theory posits that charge carriers are slowed down by the collective phonon motions, called dynamic disorder, which localize charge carriers temporarily. Traditionally, a mode-by-mode analysis is performed to try and identify “killer” modes. Herein, the flaws are demonstrated with this analysis and present a streamlined simulation workflow that simplifies simulation of dynamic disorder and enables engineering of new molecular structures based on phonon dynamics. This workflow is combined with a novel visualization technique that enables per-atom insights into how μ is limited. Furthermore, this workflow is applied and analyzed to a series of -acenes and a series of BTBT-based molecules. Then design rules are identified in each series that identify possible ways to improve the μ beyond current experimental limits using phonon engineering.

36 MATERIALS SCIENCE↗

NASA NTRS1974

Transmission of singularities through a shock wave and the sound generation

The interaction of a plane shock wave of finite strength with a vortex line, point vortex, doublet or quadrupole of weak strength is studied. Based upon the physical condition that a free vortex line cannot support a pressure difference, rules are established which define the change of the linear intensity of the segment of the vortex line after its passage through the shock. The rules for point vortex, doublet, and quadrupole are then established as limiting cases. These rules can be useful for the construction of the solution of the entire flow field and for its physical interpretation. However, the solution can be obtained directly by the technique developed for shock diffraction problems. Explicit solutions and the associated sound generation are obtained for the passage of a point vortex through the shock wave.

Ting, L.↗

DOE OSTI2024

Physics-informed hybrid modeling methodology for building infiltration

Infiltration is responsible for one-third to one-half of the space conditioning load of a typical residential home, but the modeling of infiltration for building energy modeling is either represented by over-simplified equations or dependent on over-generalized rules of thumb. Here, this paper develops a physics-informed data-driven methodology for modeling infiltration using building-specific empirical measurements. The developed hybrid methodology combines machine-learning categorization and grey-box sub-modeling to improve the accuracy and generalization of commonly used grey-box infiltration models. The developed methodology excels at predicting infiltration by improving the ability to predict infiltration under unseen environmental conditions using machine learning algorithms with physical significance. In a case study conducted using the iUnit, a modular studio apartment experimental test facility located at the National Renewable Energy Laboratory, we use empirical airtightness measurements to fit an infiltration model using the developed methodology. We find that the developed methodology can improve the overall model accuracy by 43% and improve extrapolation by 38%, compared with the model based on the common grey-box infiltration equation. We also notice that the selected features can improve the performance of a pure machine-learning model, indicating that our methodology identifies the features with the most physical significance to infiltration modeling.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2024

SMARTER Rules-Based Distributed Deconfliction of ADMS Applications

A conceptual numerical methodology derived from Grid Architecture principles is introduced for deconflicting setpoints issued by multiple advanced distribution management system applications. The methodology applies technical, economic, environmental, and social rules to eliminate non-viable combinations. The concept of temporal equipment controls budgets is introduced to preserve the health of physical assets and avoid equipment damage through repeated controls cycling. The rules are combined with a multi-criteria decision-making framework to select a near-optimal set of deconflicted setpoints using a set of qualitative and quantitative decision criteria selected by the distribution system operator. Numerical results are demonstrated on the IEEE 123-bus test feeder for three competing applications. Three alternative distributed schemes are used to decompose the problem: by topological area, by phase, and fully decentralized. The fully decentralized implementation is shown to yield near-optimal deconfliction results with significantly reduced computational time.

Anderson, Alexander A.↗

DOE OSTI2025

A physical basis for cosmological correlators from cuts

Significant progress has been made in our understanding of the analytic structure of FRW wavefunction coefficients, facilitated by the development of efficient algorithms to derive the differential equations they satisfy. Moreover, recent findings indicate that the twisted cohomology of the associated hyperplane arrangement defining FRW integrals overestimates the number of integrals required to define differential equations for the wave-function coefficient. We demonstrate that the associated dual cohomology is automatically organized in a way that is ideal for understanding and exploiting the cut/residue structure of FRW integrals. Utilizing this understanding, we develop a systematic approach to organize compatible sequential residues, which dictates the physical subspace of FRW integrals for any n -site, ℓ-loop graph. In particular, the physical subspace of tree-level FRW wavefunction coefficients is populated by differential forms associated to cuts/residues that factorize the integrand of the wavefunction coefficient into only flat space amplitudes. After demonstrating the validity of our construction using intersection theory, we develop simple graphical rules for cut tubings that enumerate the space of physical cuts and, consequently, differential forms without any calculation.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2022

Polariton relaxation under vibrational strong coupling: Comparing cavity molecular dynamics simulations against Fermi’s golden rule rate

Under vibrational strong coupling (VSC), the formation of molecular polaritons may significantly modify the photo-induced or thermal properties of molecules. In an effort to understand these intriguing modifications, both experimental and theoretical studies have focused on the ultrafast dynamics of vibrational polaritons. Here, following our recent work [Li et al., J. Chem. Phys. 154, 094124 (2021)], we systematically study the mechanism of polariton relaxation for liquid CO 2 under a weak external pumping. Classical cavity molecular dynamics (CavMD) simulations confirm that polariton relaxation results from the combined effects of (i) cavity loss through the photonic component and (ii) dephasing of the bright-mode component to vibrational dark modes as mediated by intermolecular interactions. The latter polaritonic dephasing rate is proportional to the product of the weight of the bright mode in the polariton wave function and the spectral overlap between the polariton and dark modes. Both these factors are sensitive to parameters such as the Rabi splitting and cavity mode detuning. Compared to a Fermi’s golden rule calculation based on a tight-binding harmonic model, CavMD yields a similar parameter dependence for the upper polariton relaxation lifetime but sometimes a modest disagreement for the lower polariton. We suggest that this disagreement results from polariton-enhanced molecular nonlinear absorption due to molecular anharmonicity, which is not included in our analytical model. Finally, we also summarize recent progress on probing nonreactive VSC dynamics with CavMD.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1990

Spatial analysis of IRAS observations of nearby spirals

The unbiased survey of the infrared sky carried out by the Infrared Astronomy Satellite (IRAS) satellite has greatly accelerated advances in understanding the dust component of our own and external galaxies. However, most extragalactic studies to date have been based on the IRAS Point Source Catalog (PSC), which has two serious limitations. First, in sources where a significant fraction of the flux is extended, significant errors may result from using PSC fluxes in comparative studies, and these errors could be systematic if the tendency to be non-pointlike depends on physical properties of the galaxy. Additionally, use of PSC fluxes rules out any direct investigation of the spatial distribution of the IRAS emission from disks in external galaxies. Since work on the Galactic IRAS results has shown that very different physical processes can make varying contributions to the observed flux, it is important to look at a wide sample of galaxies with some spatial resolution to study the relative dominance of these processes under a variety of conditions. Here, researchers report on work they are doing to carry out this program for many nearby spirals, using an analysis package that was developed for this purpose. Researchers carried out analysis for a sample of 121 nearby spirals. The fraction of the flux contained in a point source varies from 0 to 1 across the sample, all of which are well resolved at their nominal optical diameters. There is no evidence that the galaxies of smaller angular size are less likely to be resolved by IRAS at this level. The program gives results which are quite repeatable from scan to scan; the fraction f (point source flux over total flux) at 60 microns has typical errors of 0.03 when different scans are combined. Approximately two-thirds of the sample have more flux in the extended than in the nuclear component. There is a tendency for earlier-type spirals to be less centrally concentrated, but this effect is slight and the degree of variation is large for all types. Barred spirals are also found across the spectrum of f, but are much more likely to have little or no nuclear emission.

Ball, Roger↗

NASA NTRS2005

Autonomous Flight Safety System September 27, 2005, Aircraft Test

This report describes the first aircraft test of the Autonomous Flight Safety System (AFSS). The test was conducted on September 27, 2005, near Kennedy Space Center (KSC) using a privately-owned single-engine plane and evaluated the performance of several basic flight safety rules using real-time data onboard a moving aerial vehicle. This test follows the first road test of AFSS conducted in February 2005 at KSC. AFSS is a joint KSC and Wallops Flight Facility (WEF) project that is in its third phase of development. AFSS is an independent subsystem intended for use with Expendable Launch Vehicles that uses tracking data from redundant onboard sensors to autonomously make flight termination decisions using software-based rules implemented on redundant flight processors. The goals of this project are to increase capabilities by allowing launches from locations that do not have or cannot afford extensive ground-based range safety assets, to decrease range costs, and to decrease reaction time for special situations. The mission rules are configured for each operation by the responsible Range Safety authorities and can be loosely categorized in four major categories: Parameter Threshold Violations, Physical Boundary Violations present position and instantaneous impact point (TIP), Gate Rules static and dynamic, and a Green-Time Rule. Examples of each of these rules were evaluated during this aircraft test.

Simpson, James C.↗