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DOE OSTI2020

A Tool for Performing Link Analysis, Operational Sequence Analysis, and Workload Analysis to Support Nuclear Power Plant Control Room Modernization

Nuclear power continues to have an imperative role for the U.S.’s electricity generation. However, for these nuclear power plants (NPPs) to remain economically viable, new strategies for reducing operations and maintenance costs must be explored. The U.S. Department of Energy Light Water Reactor Sustainability Program is researching how to digitally transform existing analog and hybrid main control rooms into a fully integrated control room that addresses this challenge. The transformation will fundamentally change the conduct of operations for these U.S. NPPs. Human factors engineering has a vital role in this effort, where traditional task analysis methods are important in informing the design of advanced human-system interface displays. This work describes a preliminary tool to support task analysis for the development of these advanced displays. Details on the use of this tool, including the specific task analysis methods offered, are presented in this paper.

99 GENERAL AND MISCELLANEOUS↗

NASA NTRS2014

Human-Robot Interaction Directed Research Project

Human-robot interaction (HRI) is a discipline investigating the factors affecting the interactions between humans and robots. It is important to evaluate how the design of interfaces and command modalities affect the human's ability to perform tasks accurately, efficiently, and effectively when working with a robot. By understanding the effects of interface design on human performance, workload, and situation awareness, interfaces can be developed to appropriately support the human in performing tasks with minimal errors and with appropriate interaction time and effort. Thus, the results of research on human-robot interfaces have direct implications for the design of robotic systems. This DRP concentrates on three areas associated with interfaces and command modalities in HRI which are applicable to NASA robot systems: 1) Video Overlays, 2) Camera Views, and 3) Command Modalities. The first study focused on video overlays that investigated how Augmented Reality (AR) symbology can be added to the human-robot interface to improve teleoperation performance. Three types of AR symbology were explored in this study, command guidance (CG), situation guidance (SG), and both (SCG). CG symbology gives operators explicit instructions on what commands to input, whereas SG symbology gives operators implicit cues so that operators can infer the input commands. The combination of CG and SG provided operators with explicit and implicit cues allowing the operator to choose which symbology to utilize. The objective of the study was to understand how AR symbology affects the human operator's ability to align a robot arm to a target using a flight stick and the ability to allocate attention between the symbology and external views of the world. The study evaluated the effects type of symbology (CG and SG) has on operator tasks performance and attention allocation during teleoperation of a robot arm. The second study expanded on the first study by evaluating the effects of the type of navigational guidance (CG and SG) on operator task performance and attention allocation during teleoperation of a robot arm through uplinked commands. Although this study complements the first study on navigational guidance with hand controllers, it is a separate investigation due to the distinction in intended operators (i.e., crewmembers versus ground-operators). A third study looked at superimposed and integrated overlays for teleoperation of a mobile robot using a hand controller. When AR is superimposed on the external world, it appears to be fixed onto the display and internal to the operators' workstation. Unlike superimposed overlays, integrated overlays often appear as three-dimensional objects and move as if part of the external world. Studies conducted in the aviation domain show that integrated overlays can improve situation awareness and reduce the amount of deviation from the optimal path. The purpose of the study was to investigate whether these results apply to HRI tasks, such as navigation with a mobile robot. HRP GAPS This HRI research contributes to closure of HRP gaps by providing information on how display and control characteristics - those related to guidance, feedback, and command modalities - affect operator performance. The overarching goals are to improve interface usability, reduce operator error, and develop candidate guidelines to design effective human-robot interfaces.

Sandor, Aniko↗

NASA NTRS2014

Human-Robot Interaction Directed Research Project

Sandor, Aniko↗

DOE OSTI2021

Predictability of Localized Plasmonic Responses in Nanoparticle Assemblies

Design of nanoscale structures with desired optical properties is a key task for nanophotonics. In this work, the correlative relationship between local nanoparticle geometries and their plasmonic responses is established using encoder-decoder neural networks. In the im2spec network, the relationship between local particle geometries and local spectra is established via encoding the observed geometries to a small number of latent variables and subsequently decoding into plasmonic spectra; in the spec2im network, the relationship is reversed. Surprisingly, these reduced descriptions allow high-veracity predictions of local responses based on geometries for fixed compositions and surface chemical states. Analysis of the latent space distributions and the corresponding decoded and closest (in latent space) encoded images yields insight into the generative mechanisms of plasmonic interactions in the nanoparticle arrays. Ultimately, this approach creates a path toward determining configurations that yield the spectrum closest to the desired one, paving the way for stochastic design of nanoplasmonic structures.

nanoparticle arrays↗

DOE OSTI2016

Capacity value assessments of wind power

This article describes some of the recent research into the capacity value of wind power. With the worldwide increase in wind power during the past several years, there is increasing interest and significance regarding its capacity value because this has a direct influence on the amount of other (nonwind) capacity that is needed. We build on previous reviews from IEEE and IEA W ind T ask 25 a and examine recent work that evaluates the impact of multiple‐year data sets and the impact of interconnected systems on resource adequacy. We also provide examples that explore the use of alternative reliability metrics for wind capacity value calculations. We show how multiple‐year data sets significantly increase the robustness of results compared to single‐year assessments. Assumptions regarding the transmission interconnections play a significant role. To date, results regarding which reliability metric to use for probabilistic capacity valuation show little sensitivity to the metric. WIREs Energy Environ 2017, 6:e226. doi: 10.1002/wene.226 This article is categorized under: Wind Power > Economics and Policy Wind Power > Systems and Infrastructure Energy Infrastructure > Economics and Policy

Milligan, Michael↗

DOE OSTI2016

Optical knots and contact geometry II. From Ranada dyons to transverse and cosmetic knots

Some time ago Ranada (1989) obtained new nontrivial solutions of the Maxwellian gauge fields without sources. These were reinterpreted in Kholodenko (2015) [10] (part I) as particle-like (monopoles, dyons, etc.). They were obtained by the method of Abelian reduction of the non-Abelian Yang–Mills functional. The developed method uses instanton-type calculations normally employed for the non-Abelian gauge fields. By invoking the electric–magnetic duality it then becomes possible to replace all known charges/masses by the particle-like solutions of the source-free Abelian gauge fields. To employ these results in high energy physics, it is essential to extend Ranada’s results by carefully analyzing and classifying all dynamically generated knotted/linked structures in gauge fields, including those discovered by Ranada. This task is completed in this work. The study is facilitated by the recent progress made in solving the Moffatt conjecture. Its essence is stated as follows: in steady incompressible Euler-type fluids the streamlines could have knots/links of all types. By employing the correspondence between the ideal hydrodynamics and electrodynamics discussed in part I and by superimposing it with the already mentioned method of Abelian reduction, it is demonstrated that in the absence of boundaries only the iterated torus knots and links could be dynamically generated. Obtained results allow to develop further particle-knot/link correspondence studied in Kholodenko (2015) [13].

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2023

Code modernization strategies for short-range non-bonded molecular dynamics simulations

Modern HPC systems are increasingly relying on greater core counts and wider vector registers. Thus, applications need to be adapted to fully utilize these hardware capabilities. One class of applications that can benefit from this increase in parallelism are molecular dynamics simulations. In this paper, we describe our efforts at modernizing the ESPResSo++ simulation package for molecular dynamics by restructuring its particle data layout for efficient memory accesses and applying vectorization techniques to benefit the calculation of short-range non-bonded forces, which results in an overall three times speedup and serves as a baseline for further optimizations. We also implement fine-grained parallelism for multi-core CPUs through HPX, a C++ runtime system which uses lightweight threads and an asynchronous many-task approach to maximize concurrency. Our goal is to evaluate the performance of an HPX-based approach compared to the bulk-synchronous MPI-based implementation. This requires the introduction of an additional layer to the domain decomposition scheme that defines the task granularity. On spatially inhomogeneous systems, which impose a corresponding load-imbalance in traditional MPI-based approaches, we demonstrate that by choosing an optimal task size, the efficient work-stealing mechanisms of HPX can overcome the overhead of communication resulting in an overall 1.4 times speedup compared to the baseline MPI version.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2019

Deconvolving distribution of relaxation times, resistances and inductance from electrochemical impedance spectroscopy via statistical model selection: Exploiting structural-sparsity regularization and data-driven parameter tuning

The distribution of relaxation times (DRT) has drawn increasing attention for interpreting electrochemical impedance spectroscopy (EIS). Deconvolution of DRT from EIS is a challenging ill-posed problem that requires regularization methods. In this work, we formulate DRT reconstruction task as a statistical model selection problem with structural-sparsity penalties. We utilize the Elastic net regularization that simultaneously benefits from Ridge and Lasso regularizations with optimal tuning parameter automatically determined by the information criteria. We benchmark our approach on four synthetic experiments (a ZARC element, ZARC mixtures, a RC circuit and a Fractal element) and two real EIS datasets of a Lithium ion battery and an organic-inorganic halide class of perovskites in oxygen environment at different gas pressures. We demonstrate the superiority of proposed model selection procedure, that is capable of eliminating pseudo peaks and representing asymmetries in DRT as well as precisely estimating resistances. Here, we highlight our approach is robust to reducing and subsampling EIS frequency range, making it a promising tool for timing-resolved, localized and large scale EIS data analysis. For the Lithium ion battery data analysis, we extend the classical DRT model to incorporate the inductive effect and illustrate DRT as a guidance for equivalent circuit modeling to refine impedance reconstruction at low risks of overfitting. Furthermore, the structural-sparsity regularization could be extended for multidimensional and Bayesian EIS data analysis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Enhancing generative molecular design via uncertainty-guided fine-tuning of variational autoencoders

In recent years, deep generative models have been successfully applied to various molecular design tasks, particularly in the life and materials sciences. One critical challenge for pre-trained generative molecular design (GMD) models is to fine-tune them to be better suited for downstream design tasks that aim at optimizing specific molecular properties. However, redesigning and training an existing effective generative model from scratch for each new design task are impractical. Furthermore, the black-box nature of typical downstream tasks that involve property prediction makes it nontrivial to optimize the generative model in a task-specific manner. In this work, we propose an uncertainty-guided fine-tuning strategy that can effectively enhance a pre-trained variational autoencoder (VAE) for GMD through performance feedback in an active learning setting. The strategy begins by quantifying the model uncertainty of the generative model using an efficient active subspace-based UQ (uncertainty quantification) scheme. Next, the decoder diversity within the characterized model uncertainty class is explored to expand the viable space of molecular generation. The low-dimensionality of the active subspace makes this exploration tractable using a black-box optimization scheme, which in turn enables us to identify and leverage a diverse set of high-performing models to generate enhanced molecules. Empirical results across six target molecular properties using multiple VAE-based generative models demonstrate that our uncertainty-guided fine-tuning strategy consistently leads to improved models that outperform the original pre-trained models.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2014

Broadband patterned magnetic microwave absorber

It is a tough task to greatly improve the working bandwidth for the traditional flat microwave absorbers because of the restriction of available material parameters. In this work, a simple patterning method is proposed to drastically broaden the absorption bandwidth of a conventional magnetic absorber. As a demonstration, an ultra-broadband microwave absorber with more than 90% absorption in the frequency range of 4–40 GHz is designed and experimentally realized, which has a thin thickness of 3.7 mm and a light weight equivalent to a 2-mm-thick flat absorber. In such a patterned absorber, the broadband strong absorption is mainly originated from the simultaneous incorporation of multiple λ/4 resonances and edge diffraction effects. This work provides a facile route to greatly extend the microwave absorption bandwidth for the currently available absorbing materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2021

The number of catalytic cycles in an enzyme’s lifetime and why it matters to metabolic engineering

Metabolic engineering uses enzymes as parts to build biosystems for specified tasks. Although a part’s working life and failure modes are key engineering performance indicators, this is not yet so in metabolic engineering because it is not known how long enzymes remain functional in vivo or whether cumulative deterioration (wear-out), sudden random failure, or other causes drive replacement. Consequently, enzymes cannot be engineered to extend life and cut the high energy costs of replacement. Guided by catalyst engineering, we adopted catalytic cycles until replacement (CCR) as a metric for enzyme functional life span in vivo. CCR is the number of catalytic cycles that an enzyme mediates in vivo before failure or replacement, i.e., metabolic flux rate/protein turnover rate. We used estimated fluxes and measured protein turnover rates to calculate CCRs for ~100–200 enzymes each from Lactococcus lactis, yeast, and Arabidopsis. CCRs in these organisms had similar ranges (<10 3 to >10 7 ) but different median values (3–4 × 10 4 in L. lactis and yeast versus 4 × 10 5 in Arabidopsis). In all organisms, enzymes whose substrates, products, or mechanisms can attack reactive amino acid residues had significantly lower median CCR values than other enzymes. Taken with literature on mechanism-based inactivation, the latter finding supports the proposal that 1) random active-site damage by reaction chemistry is an important cause of enzyme failure, and 2) reactive noncatalytic residues in the active-site region are likely contributors to damage susceptibility. Enzyme engineering to raise CCRs and lower replacement costs may thus be both beneficial and feasible.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2016

Moduli vacuum misalignment and precise predictions in string inflation

The predictions for all the cosmological observables of any inflationary model depend on the number of e-foldings which is sensitive to the post-inflationary history of the universe. In string models the generic presence of light moduli leads to a late-time period of matter domination which lowers the required number of e-foldings and, in turn, modifies the exact predictions of any inflationary model. In this paper we compute exactly the shift of the number of e-foldings in Kähler moduli inflation which is determined by the magnitude of the moduli initial displacement caused by vacuum misalignment and the moduli decay rates. We find that the preferred number of e-foldings gets reduced from 50 to 45, causing a modification of the spectral index at the percent level. Our results illustrate the importance of understanding the full post-inflationary evolution of the universe in order to derive precise predictions in string inflation. To perform this task it is crucial to work in a setting where there is good control over moduli stabilisation.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2015

MerAligner: A Fully Parallel Sequence Aligner

Aligning a set of query sequences to a set of target sequences is an important task in bioinformatics. In this work we present merAligner, a highly parallel sequence aligner that implements a seed-and-extend algorithm and employs parallelism in all of its components. MerAligner relies on a high performance distributed hash table (seed index) and uses onesided communication capabilities of the Unified Parallel C to facilitate a fine-grained parallelism. We leverage communication optimizations at the construction of the distributed hash table and software caching schemes to reduce communication during the aligning phase. Additionally, merAligner preprocesses the target sequences to extract properties enabling exact sequence matching with minimal communication. Finally, we efficiently parallelize the I/O intensive phases and implement an effective load balancing scheme. Results show that merAligner exhibits efficient scaling up to thousands of cores on a Cray XC30 supercomputer using real human and wheat genome data while significantly outperforming existing parallel alignment tools.

Georganas, E↗

DOE OSTI2014

Sci—Fri PM: Topics — 03: The Global Task Force on Radiotherapy for Cancer Control: Core Investments

The Union for International Cancer Control (UICC) is a membership-based, non-governmental organization with a mandate to “…to unite the cancer community to reduce the global cancer burden, to promote greater equity, and to integrate cancer control into the world health and development agenda.” COMP is an associate member of the UICC. It is well recognized by the UICC that there are major gaps between high, and low and middle income countries, in terms of access to cancer services including access to radiation therapy. In this context, the UICC has developed a Global Task Force on Radiotherapy for Cancer Control with a charge to answer a single question: “What does it cost to close the gap between what exists today and reasonable access to radiotherapy globally?” The Task Force consists of leaders internationally recognized for their radiation treatment related expertise (radiation oncologists, medical physicists, radiation therapists) as well as those with global health and economics specialization. The Task Force has developed three working groups: (1) to look at the global burden of cancer; (2) to look at the infrastructure requirements (facilities, equipment, personnel); and (3) to consider outcomes in terms of numbers of lives saved and palliated patients. A report is due at the World Cancer Congress in December 2014. This presentation reviews the infrastructure considerations under analysis by the second work group. The infrastructure parameters being addressed include capital costs of buildings and equipment and operating costs, which include human resources, equipment servicing and quality control, and general overhead.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2024

Energy Efficient Streaming Time Series Classification with Attentive Power Iteration

Efficiently processing time series data streams in real-time on resource-constrained devices offers significant advantages in terms of enhanced computational energy efficiency and reduced time-related risks. We introduce an innovative streaming time series classification network that utilizes attentive power iteration, enabling real-time processing on resource-constrained devices. Our model continuously updates a compact representation of the entire time series, enhancing classification accuracy while conserving energy and processing time. Notably, it excels in streaming scenarios without requiring complete time series access, enabling swift decisions. Experimental results show that our approach excels in classification accuracy and energy efficiency, with over 70% less consumption and threefold faster task completion than benchmarks. This work advances real-time responsiveness, energy conservation, and operational effectiveness for constrained devices, contributing to optimizing various applications.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2014

Carbon Storage (Sample Annual Report for SCC)

This project consists of a diverse set of research activities performed by the U.S. Department of Energy (DOE), National Energy Technology Laboratory (NETL), Office of Research and Development (ORD), along with its Regional University Alliance (RUA) partners to fill multiple research needs within the Carbon Storage Core Research Program. Activities include laboratory experimentation, field work, and numerical modeling. Research tasks are organized into five theme areas. The tasks span three major focus areas in the Core R&D Element as defined in the Technology Program Plan. These are “Geologic Storage;” “Monitoring, Verification, and Accounting (MVA);” and “Simulation and Risk Assessment.”

20 FOSSIL-FUELED POWER PLANTS↗

DOE OSTI2015

Magnetic and Superconducting Materials at High Pressures

The work concentrates on few important tasks in enabling techniques for search of superconducting compressed hydrogen compounds and pure hydrogen, investigation of mechanisms of high-Tc superconductivity, and exploring new superconducting materials. Along that route we performed several challenging tasks, including discovery of new forms of polyhydrides of alkali metal Na at very high pressures. These experiments help us to establish the experimental environment that will provide important information on the high-pressure properties of hydrogen-rich compounds. Our recent progress in RIXS measurements opens a whole field of strongly correlated 3d materials. We have developed a systematic approach to measure major electronic parameters, like Hubbard energy U, and charge transfer energy Δ, as function of pressure. This technique will enable also RIXS studies of magnetic excitations in iridates and other 5d materials at the L edge, which attract a lot of interest recently. We have developed new magnetic sensing technique based on optically detected magnetic resonance from NV centers in diamond. The technique can be applied to study superconductivity in high-TC materials, to search for magnetic transitions in strongly correlated and itinerant magnetic materials under pressure. Summary of Project Activities; development of high-pressure experimentation platform for exploration of new potential superconductors, metal polyhydrides (including newly discovered alkali metal polyhydrides), and already known superconductors at the limit of static high-pressure techniques; investigation of special classes of superconducting compounds (high-Tc superconductors, new superconducting materials), that may provide new fundamental knowledge and may prove important for application as high-temperature/high-critical parameter superconductors; investigation of the pressure dependence of superconductivity and magnetic/phase transformations in 3d transition metal compounds, including transitions from magnetic to nonmagnetic phases in a broad pressure-temperature range; using X-ray methods including the newly developed RIXS high-pressure technique to explore pressure-tuned electronic excitations in strongly correlated 3d-materials; and advancing transport and magnetic techniques for measurements on small samples at very high pressures in a wide temperature range, with the application of focused ion beam technology and photolithography tailored to the design of microcircuits down to a nanoscale size, thus expanding the horizon in the search for novel physical phenomena at ultrahigh pressures. Apply new optical magnetic sensing techniques with NV- centers in diamond to detect superconductivity and magnetic transitions with unprecedented spatial resolution.

36 MATERIALS SCIENCE↗

DOE OSTI2015

Investigating the Hydrolysis Reactions of a Chemical Warfare Agent Surrogate: A Systematic Study using 1 H, 13 C, 17 O, 19 F, 31 P, and 35 Cl NMR Spectroscopy

During the summer of 2015, I participated in the DHS HS-STEM fellowship at Sandia National Laboratories (SNL, NM) under the supervision of Dr. Todd M. Alam in his Nuclear Magnetic Resonance (NMR) Spectroscopy research group. While with the group, my main project involved pursing various hydrolysis reactions with Diethyl Chlorophosphate (DECP), a surrogate for the agent Sarin (GB). Specifically, I performed different hydrolysis reactions, monitored and tracked the different phosphorous containing species using phosphorous ( 31 P) NMR spectroscopy. With the data collected, I performed kinetics studies mapping the rates of DECP hydrolysis. I also used the NMR of different nuclei such as 1 H, 13 C, 17 O, and 35 Cl to help understand the complexity of the reactions that take place. Finally, my last task at SNL was to work with Insensitive Nuclei Enhanced by Polarization Transfer (INEPT) NMR Spectroscopy optimizing conditions for 19 F- 31 P filtering NMR experiments.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗