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At least 199 records · Page 11

System Administrator Training Item #25928

External and internal cyber-attacks pose an extreme risk to government, businesses and individuals. System attacks, resulting in compromised information are occurring more frequently and the threat to the Laboratory has never been higher. This training has been developed to help you better understand your role as a System Administrator and recognize your responsibilities within the Laboratory’s Information Security (Cyber) Program and has been revised to address newly implemented ACD 470.6 restrictions for mobile devices in secure areas.

97 MATHEMATICS AND COMPUTING↗

Ab Initio Molecular Dynamics Analysis of Xenon Incorporation in Uranium Dioxide

The fission process in nuclear fuel produces volatile fission product gases, such as xenon, that migrate out of the fuel and into surrounding structures. Consequently, these fission product gases may affect thermal performance and integrity of the fuel. Fission gas release models, used in modern fuel performance codes such as BISON, are currently under investigation to improve their accuracy and ability to simulate the fission gas release phenomenon and its consequences. For uranium dioxide (UO{sub 2}), the most commonly used fuel in commercial power reactors, fission gas release models are known to have significant uncertainties. In the interest of improving such models, several complex diffusional mechanisms have been examined using a variety of techniques such as Nudge Elastic Band (NEB), utilizing both Density Functional Theory (DFT) and semi-empirical inter-atomic potential functions. One proposed diffusion mechanism in UO{sub 2} is through tetra-vacancy (i.e., 2U{sub V} + 2O{sub V}) structures, which is expected to provide a suitable means for the incorporation and diffusion of xenon in the fuel crystal. In this work, a model was developed to study the incorporation of xenon in UO{sub 2} via a tetra-vacancy using ab initio molecular dynamics (AIMD). This is a first principles technique that abandons the use empirical force fields as usually is the case of classical MD analysis. Furthermore, in contrast with static transition analysis tools such as NEB, AIMD is able to capture the dynamics of a given process. The translation of xenon within a tetra-vacancy has been investigated using ab-initio molecular dynamics. The transition frequency, barrier energy, and incorporation energy were extracted from the model, demonstrating its ability to capture a variety of parameters and its potential for use in studying fission gas diffusive behavior. Future refinements to the model will seek to develop additional insight into Xe and Kr mobility and will likely involve executing more elaborate AIMD simulations to investigate this phenomenon. (authors)

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Cancer epidemiology update, following the 2011 IARC evaluation of radiofrequency electromagnetic fields (Monograph 102)

Highlights: • Increased risk of brain, vestibular nerve and salivary gland tumors are associated with mobile phone use. • Nine studies (2011–2017) report increased risk of brain cancer from mobile phone use. • Four case-control studies (3 in 2013, 1 in 2014) report increased risk of vestibular nerve tumors. • Concern for other cancers: breast (male & female), testis, leukemia, and thyroid. • Based on the evidence reviewed it is our opinion that IARC's current categorization of RFR as a possible human carcinogen (Group 2B) should be upgraded to Carcinogenic to Humans (Group 1). Epidemiology studies (case-control, cohort, time trend and case studies) published since the International Agency for Research on Cancer (IARC) 2011 categorization of radiofrequency radiation (RFR) from mobile phones and other wireless devices as a possible human carcinogen (Group 2B) are reviewed and summarized. Glioma is an important human cancer found to be associated with RFR in 9 case-control studies conducted in Sweden and France, as well as in some other countries. Increasing glioma incidence trends have been reported in the UK and other countries. Non-malignant endpoints linked include acoustic neuroma (vestibular Schwannoma) and meningioma. Because they allow more detailed consideration of exposure, case-control studies can be superior to cohort studies or other methods in evaluating potential risks for brain cancer. When considered with recent animal experimental evidence, the recent epidemiological studies strengthen and support the conclusion that RFR should be categorized as carcinogenic to humans (IARC Group 1). Opportunistic epidemiological studies are proposed that can be carried out through cross-sectional analyses of high, medium, and low mobile phone users with respect to hearing, vision, memory, reaction time, and other indicators that can easily be assessed through standardized computer-based tests. As exposure data are not uniformly available, billing records should be used whenever available to corroborate reported exposures.

63 RADIATION, THERMAL, AND OTHER ENVIRON. POLLUTAN↗

Stability and mobility of tungsten clusters on tungsten (110) surface: Ab initio and atomistic simulations

Quantifying the surface transport properties of tungsten (W) is of prime importance to understand the formation of nano-fuzz in fusion plasma-facing conditions. The stability and mobility of W adatom clusters (W n , n = 2-9) on the W(110) surface has been investigated by computer simulations, including ab initio calculations using density functional theory (DFT) and molecular statics (MS) simulations with multiple W interatomic potentials. The DFT results demonstrate that the sequential binding energy generally increases with number of W adatoms, except for the 5 th and 7 th W adatoms. The most common elemental migration steps of W n (n>2) clusters are observed to consist of monomer and dimer hops, while larger W n clusters can also diffuse by dissociation and recombination of smaller clusters. The threshold migration energy of W 9 is the highest, then followed by W 8 , W 4 , and W 6 , while W 3 , W 5 , and W 7 have similar migration energies. Compared to DFT, each interatomic potential evaluated overestimates the binding energies of W n clusters. Additionally, the embedded-atom potential developed by Juslin and Wirth adequately predicts the threshold migration energy of W n (n>2) clusters, although it predicts different underlying migration mechanisms. The results show that interaction mechanism between W adatoms controls the stability and mobility of W n clusters on the W(110) surface.

36 MATERIALS SCIENCE↗

Anomaly Detection in Gamma Spectra Using Hopfield Neural Network with B-SAT and Grover’s Algorithm on a Quantum Computing Simulator

Environmental screening of gamma radiation consists of detecting weak nuisance and anomaly signal in the presence of strong and highly varying background. In a typical scenario, a mobile detector-spectrometer continuously measures gamma radiation spectra in short, e.g., one-second, signal acquisition intervals. In principle, gamma radiation sources can be detected and identified by their unique spectral lines. However, detecting sources from data measured in a search scenario is difficult due to the highly varying background because of naturally occurring radioactive material (NORM), and low signal-to-noise ratio (S/N) of spectral signal measured during one-second acquisition intervals. In recent prior work, we have developed a Hopfield Neural Network (HNN) in conjunction with an image processing algorithm to detect a weak signal anomaly hidden among the highly fluctuating background spectra. The objective of this work is to explore quantum computing methods to increase the speed of HNN. The approach is based on the Grover’s search algorithm in conjunction with a 3-SAT problem formalism. The Grover’s algorithm is implemented on a quantum computing simulator using Qiskit software. Performance of HNN algorithm is benchmarked using search data from an environmental screening campaign, where the anomaly is a subset of measurements containing a 137 Cs source. Results indicate that using Grover’s algorithm on a quantum simulator reduces runtime of HNN by two orders of magnitude.

61 RADIATION PROTECTION AND DOSIMETRY↗

Design and implementation of wearable devices in machine tools monitoring system - 279

The world's fourth industrial revolution has finally opened after the term Industry 4.0 was proposed by Germany at the Hannover Industrial Fair in 2011, which combined industrial production with an unmanned plant to perform automated production. With the rise of Internet of Things (IoT), cloud computing, and wearing computerized devices has brought more convenience to mankind with the immediate accessibility of the Internet and technology. For example, the development of mobile devices and network technology has inspired the rapid development of wearable devices on mobile devices. Thus, to enhance the current prospects of Taiwan's unmanned machinery factory's monitoring and maintenance capabilities, this paper studies the use of Google glass Machine Tools Monitoring system, GMTM system, to be implemented in Taiwan's machinery factories. GMTM system, via the Internet, monitors sensor tools to collect tool work data to be transferred to cloud computing for analysis, processing and show the actual working conditions of each machine tool. Furthermore, the proposed system uses the monitoring data in the database to inform the factory supervisors the working status of each machine to determine whether there is a need for machine tool maintenance. This system combines real-time monitoring of material with the presentation of Google Glass wearable devices and iBeacon interior space positioning technology. GMTM system can improve the quality of machine tool production and productivity as well as enhance Taiwan's industrial competitiveness. (authors)

47 OTHER INSTRUMENTATION↗

Technical note: A modified formulation of dynamic energy budget theory for faster computation of biological growth

Abstract. The mass conservation equation in the presence of boundary fluxes and chemical reactions from non-equilibrium thermodynamics is used to derive a modified dynamic energy budget (mDEB) model. Compared to the standard dynamic energy budget (sDEB) model (Kooijman, 2009), this modified formulation does not place the dilution effect in the mobilization kinetics of reserve biomass, and it maintains the partition principle for reserve mobilization dynamics for both linear and non-linear kinetics. Overall, the mDEB model shares most features with the sDEB model. However, for biological growth that requires multiple nutrients, the mDEB model is computationally much more efficient by not requiring numerical iterations for obtaining the specific growth rate. In an example of modeling the growth of Thalassiosira weissflogii in a nitrogen-limiting chemostat, the mDEB model was found to have almost the same accuracy as the sDEB model while requiring almost half of the computing time of the sDEB model. Since the sDEB model has been successfully applied in numerous studies, we believe that the mDEB model can help improve the modeling of biological growth and the associated ecosystem processes in various contexts.

Tang, Jinyun↗

Effects of reformed fuel on dual-fuel combustion particulate morphology

Advancements in catalytic reforming have demonstrated the ability to generate syngas (a mixture of CO and hydrogen) from a single hydrocarbon stream. This syngas mixture can then be used to replace diesel fuel and enable dual-fuel combustion strategies. The role of port-fuel injected syngas, composed of equal parts hydrogen and carbon monoxide by volume, was explored experimentally for soot reduction benefits under diesel pilot ignition and reactivity controlled compression ignition strategies. Particle size distribution measurements were made with a scanning mobility particle sizer and condensation particle counter for different levels of syngas substitution. To explain the experimental findings, computational fluid dynamics simulations utilizing a detailed stochastic soot model were used to validate and initialize additional simulations that isolate mixing and chemistry effects. Based on these simulations, the influence of adding syngas on soot particle size and quantity is discussed.

42 ENGINEERING↗

Dataset for "A primer on forest structure measurement with lidar for ecologists"

This repository includes data and code accompanying the case study included in the manuscript "A primer on forest structure measurement with lidar for ecologists" (submitted to Ecosphere). We compiled lidar datasets from multiple platforms in a common area to: 1. Demonstrate how differences in sensor characteristics influence density and resolution of lidar data. 2. Provide open-source, co-located datasets for users to further inspect differences in lidar data. 3. Provide example code to perform basic lidar analysis. This case study is meant to allow readers to get hands-on experience with real-world data from different platforms. This case study is not meant to be a rigorous comparison of derived ecological metrics among all sensors; such comparisons can be found throughout other publications referenced throughout the main manuscript. Code includes basic functions in R commonly used to visualize and manipulate lidar data accessible with a normal laptop computer; more sophisticated algorithms for advanced users are also referenced throughout the main manuscript. Terrestrial laser scanning (TLS), mobile laser scanning (MLS), UAS laser scanning (ULS), airborne laser scanning (ALS), and spaceborne laser scanning (SLS) data were collected within the Smithsonian Environmental Research Center (SERC) forest dynamics plot in Maryland, USA. TLS, MLS, and ALS data were collected within 1 month of the 2021 growing season; ULS data were collected in November 2020 (“leaf-off” data) and July 2022 (“leaf-on” data).

54 ENVIRONMENTAL SCIENCES↗

Deliver Signal Phase and Timing (SPAT) for Energy Optimization of Vehicle Cohort Via Cloud-Computing and LTE Communications

Predictive Signal Phase and Timing (SPAT) message set is one fundamental building block for vehicle-to-infrastructure (V2I) applications such as Eco-Approach and Departure (EAD) at traffic signal controlled urban intersections. Among the two complementary communication methods namely short-range sidelink (PC5) and long-range cellular radio link (Uu), this paper documents the work with long-range link: the complete data chain includes connecting to the traffic signals via existing backhaul communication network, collecting the raw signal phase state data, predicting the signal state changes and delivering the SPAT data via a geofenced service to requests over HTTP protocols. An Application Programming Interface (API) library is developed to support various cellular data transmission reduction and latency improvement techniques. An emulation-based algorithm is applied to predict the traffic signal state changes to provide adequate prediction horizon (e.g., at minimum 2 minutes) for the cohort energy optimization. In fact, the same connectivity and SPAT delivery methodology has been applied to traffic signalized intersections nationwide in the United States upon public agency approvals for access to their firewalled traffic control network and signal control systems or directly to individual controllers. This methodology proves its effectiveness and potential for rapid growth of such SPAT deliveries at mass production scale without needing infrastructure hardware retrofit or excessive communication means. To support the energy optimization of light and heavy-duty vehicle cohorts of mixed automation and propulsion systems (EV, ICE and hybrid), the connection and SPAT deliveries at two sites were completed, including public roads in Washtenaw County, Michigan and closed track test sites at American Center for Mobility (ACM) in Ypsilanti, Michigan. However, only closed test track results at ACM will be presented in this paper. A neuroevolution based optimizer is developed and implemented to control the speed of a vehicle cohort with different propulsion systems and automation levels. Closed track tests showed significant energy savings of the cohort operation.

99 GENERAL AND MISCELLANEOUS↗

Elucidating the Molecular Origins of the Transference Number in Battery Electrolytes Using Computer Simulations

The rate at which rechargeable batteries can be charged and discharged is governed by the selective transport of the working ions through the electrolyte. Conductivity, the parameter commonly used to characterize ion transport in electrolytes, reflects the mobility of both cations and anions. The transference number, a parameter introduced over a century ago, sheds light on the relative rates of cation and anion transport. This parameter is, not surprisingly, affected by cation–cation, anion–anion, and cation–anion correlations. In addition, it is affected by correlations between the ions and neutral solvent molecules. Computer simulations have the potential to provide insights into the nature of these correlations. We review the dominant theoretical approaches used to predict the transference number from simulations by using a model univalent lithium electrolyte. In electrolytes of low concentration, one can obtain a quantitative model by assuming that the solution is made up of discrete ion-containing clusters–neutral ion pairs, negatively and positively charged triplets, neutral quadruplets, and so on. These clusters can be identified in simulations using simple algorithms, provided their lifetimes are sufficiently long. In concentrated electrolytes, more clusters are short-lived and more rigorous approaches that account for all correlations are necessary to quantify transference. Elucidating the molecular origin of the transference number in this limit remains an unmet challenge.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Boron phosphide as a p-type transparent conductor: Optical absorption and transport through electron-phonon coupling

Boron phosphide has recently been identified as a potential high-hole-mobility transparent conducting material. This promise arises from its low hole effective masses. However, boron phosphide has a relatively small, 2 eV, indirect bandgap which will affect its transparency. In this study, we computationally study both optical absorption across the indirect gap and phonon-limited electronic transport to quantify the potential of boron phosphide as a p-type transparent conductor. We find that phonon-mediated indirect optical absorption is weak in the visible spectrum and that the phonon-limited hole mobility is very high (around 900 cm 2 /Vs) at room temperature. This exceptional mobility comes from the combination of a low hole effective mass and very weak scattering by polar phonon modes. We rationalize the weak scattering by the less ionic bonding in boron phosphide compared to oxides. We suggest that this could be a general advantage of nonoxides for p-type transparent conducting applications. Using our computed properties, we assess the transparent conductor figure of merit of boron phosphide and show that it exceeds by one order of magnitude that of established p-type transparent conductors, confirming the potential of this material.

36 MATERIALS SCIENCE↗

Smart Mobility in the Cloud: Enabling Real-Time Situational Awareness and Cyber-Physical Control Through a Digital Twin for Traffic

This article presents the design, implementation, and use cases of the Chattanooga Digital Twin (CTwin) towards the vision for next-generation smart city applications for urban mobility management. CTwin is an end-to-end web-based platform that incorporates various aspects of the decision-making process for optimizing urban transportation systems in Chattanooga, Tennessee, to reduce traffic congestion, incidents, and vehicle fuel consumption. The platform serves as a cyberinfrastructure to collect and integrate multi-domain urban mobility data from various online repositories and Internet of Things (IoT) sensors, covering multiple urban aspects (e.g., traffic, natural hazards, weather, and safety) that are relevant to urban mobility management. The platform enables advanced capabilities for: (a) real-time situational awareness on traffic and infrastructure conditions on highways and urban roads, (b) cyber-physical control for optimizing traffic signal timing, and (c) interactive visual analytics on big urban mobility data and various metrics for traffic prediction and transportation performance evaluation. The platform is designed using a multi-level componentization paradigm and is implemented using modular and adaptive architecture, rendering it as a generalizable and extendable prototype for other urban management applications. We present several use cases to demonstrate CTwin's core capabilities for supporting decision-making in smart urban mobility management.

33 ADVANCED PROPULSION SYSTEMS↗

Simulating the Impact of Dynamic Rerouting on Metropolitan-scale Traffic Systems

The rapid introduction of mobile navigation aides that use real-time road network information to suggest alternate routes to drivers is making it more difficult for researchers and government transportation agencies to understand and predict the dynamics of congested transportation systems. Computer simulation is a key capability for these organizations to analyze hypothetical scenarios; however, the complexity of transportation systems makes it challenging for them to simulate very large geographical regions, such as multi-city metropolitan areas. In this article, we describe enhancements to the Mobiliti parallel traffic simulator to model dynamic rerouting behavior with the addition of vehicle controller actors and vehicle-to-controller reroute requests. The simulator is designed to support distributed-memory parallel execution using discrete event simulation and be scalable on high-performance computing platforms. We demonstrate the potential of the simulator by analyzing the impact of varying the population penetration rate of dynamic rerouting on the San Francisco Bay Area road network. Using high-performance parallel computing, we can simulate a day in the San Francisco Bay Area with 19 million vehicle trips with 50 percent dynamic rerouting penetration over a road network with 0.5 million nodes and 1 million links in less than three minutes. We present a sensitivity study on the dynamic rerouting parameters, discuss the simulator’s parallel scalability, and analyze system-level impacts of changing the dynamic rerouting penetration. Furthermore, we examine the varying effects on different functional classes and geographical regions and present a validation of the simulation results compared to real-world data.

97 MATHEMATICS AND COMPUTING↗

Band gap renormalization, carrier mobilities, and the electron-phonon self-energy in crystalline naphthalene

Organic molecular crystals are expected to feature appreciable electron-phonon interactions that influence their electronic properties at zero and finite temperature. Here, we report first-principles calculations and an analysis of the electron-phonon self-energy in naphthalene crystals. We compute the zero-point renormalization and temperature dependence of the fundamental band gap, and the resulting scattering lifetimes of electronic states near the valence- and conduction-band edges employing density functional theory. Further, our calculated phonon renormalization of the GW-corrected quasiparticle band structure predicts a fundamental band gap of 5 eV for naphthalene at room temperature, in good agreement with experiments. From our calculated phonon-induced electron lifetimes, we obtain the temperature-dependent mobilities of electrons and holes in good agreement with experimental measurements at room temperature. Finally, we show that an approximate energy self-consistent computational scheme for the electron-phonon self-energy leads to the prediction of strong satellite bands in the electronic band structure. We find that a single calculation of the self-energy can reproduce the self-consistent results of the band gap renormalization and electrical mobilities for naphthalene, provided that the on-the-mass-shell approximation is used, i.e., if the self-energy is evaluated at the bare eigenvalues.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

On-Demand Transit: Features, Benefits, Challenges, Costs, and Evaluation

The U.S. Department of Energy's National Laboratory of the Rockies works in partnership with communities and transit agencies across North America to support and evaluate customized on-demand transit (ODT) systems. ODT, also known as on-demand mobility or microtransit, is a flexible form of public mobility. Unlike traditional fixed-route transit, ODT adjusts where and when service is provided rather than following predetermined schedules and routes. Having evolved from commercial ride-hailing business models, ODT leverages smartphone connectivity and real-time route optimization to provide highly responsive and dynamic service. ODT trips, which are usually shared, can function as a standalone service or as a first-/last-mile service connecting riders to other types of transit.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Candidate Inorganic Photovoltaic Materials from Electronic Structure-Based Optical Absorption and Charge Transport Proxies

Approximately 33,000 valence-precise, ordered inorganic compounds tabulated in the Inorganic Crystal Structure Database have been screened for their potential as photovoltaic (PV) absorbers. This has been accomplished through the use of proxies for charge carrier mobilities and optical absorption properties from electronic structure calculations, in addition to constraints on thermodynamic stability. Preliminary screening of computed properties tabulated in the Materials Project Database, with subsequent high(er)-fidelity electronic structure calculations of optical properties and band gap corrections, indicates ≈200 known compounds on or near the convex hull which exhibit spectroscopic limited maximum efficiency (SLME) in excess of 25% for a 500 nm thin film, in addition to possessing low effective masses for both electrons and holes. Among the predicted high performers are nearly all the typical commercial inorganic thin-film PV materials and several previously unexplored candidates. The new candidates are drawn from a diverse set of chemical and structural families, including many chalcogenides and pnictides as well as antiperovskites, skutterudites, and semiconducting intermetallics. Here, carrier effective masses, SLME, corrected band gaps, and other relevant information for ≈800 compounds are made available for further analyses via the Materials Project MPContribs Framework.

14 SOLAR ENERGY↗