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At least 1,549 records · Page 86

Testing the applicability and potential impact of rigorous quantum embedding methods for the study and characterization of metal organic frameworks

The rational design of molecular photosystems is a challenge of paramount scientific, industrial, and societal importance. Computational research has the potential to contribute in this area by allowing for detailed investigations of biological photosystems, by revealing key insights into fundamental photochemical processes, and by allowing for fast and inexpensive screening of candidate photosystems. However, major theoretical obstacles currently hinder the reliable and efficient computational modeling of photocatalytic processes. We are developing new methods that overcome the intrinsic challenges of simulating and understanding the dynamics of processes that are central to solar photocatalysis and basic energy science, including proton-coupled electron transfer (PCET) dynamics. Furthermore, we are using these new methods to elucidate the fundamental chemical processes at the heart of the photocatalytic water splitting, which will yield fundamental insights into natural photosynthesis, as well as new strategies for the design of biomimetic photocatalysts.

14 SOLAR ENERGY↗

Collaborative Research: Fundamental Studies of Plasma Control Using Surface Embedded Electronic Devices

The research program was collaborative between the researchers at the University of Texas at Dallas and the University of Texas at Austin. The primary subject of this program was to investigate the possibility of active control of secondary electron emission (SEE) from surfaces in contact with plasmas and thereby actively control plasmas. Very few studies of ion-induced electron emission (IIEE) from semiconductors exist, and those that do exist primarily used high-energy ion beams in the experiments. Furthermore, those few studies took extreme measures to ensure that the measurements were performed on atomically clean surfaces because of the surface sensitivity of the IIEE process. Even a small exposure to air can change the IIEE yield significantly. In addition, much of the existing data for IIEE from semiconductors was obtained in the 1950s and ‘60s, when semiconductor materials were first being refined. As a result, nearly all of that data is for p-type Ge and Si. Before this investigation, experimental data on n-type materials was virtually non-existent. While the basic theory assumed that IIEE yields ought to be substantially independent of doping type and concentration, recent measurements of near atmospheric pressure plasmas and of breakdown suggested otherwise. These indirect measurements were made on surfaces that were not atomically clean and seemed to indicate that deep sub-surface changes to the bulk conduction band electron density could lead to substantial variations in the IIEE yield. Exactly in contradiction to the generally accepted theory. Insufficient direct data existed to settle the matter. We performed both experimental measurements and theoretical calculations of IIEE yields from both Si and Ge in order to help clarify whether or not conduction band electrons substantially change the IIEE yield. We used three wafers of each material to carry out the investigation: a heavily doped p-type, an intrinsic and a heavily doped n-type wafer. There was approximately a factor of 10 15 difference in the conduction band electron densities of the p-type and n-type Si wafers and a factor of 10 10 for Ge. We investigated semiconductor surfaces that were both chemically cleaned (not atomically clean) and sputter cleaned (much closer to atomically clean), since such measurements are more relevant to recent indirect measurements. In addition to IIEE measurements, X-ray and ultraviolet photoelectron spectroscopies (XPS and UPS) were utilized to better understand the results.

36 MATERIALS SCIENCE↗

In-Situ Printing of Conductive Polylactic Acid (cPLA) Strain Sensors Embedded into Additively Manufactured Parts using Fused Deposition Modeling

Additive Manufacturing (AM) technology has been around for decades, but until recently, machines have been expensive, relatively large, and not available to most institutions. Increased technological advances in 3D printing and awareness throughout industry, universities, and even hobbyists has increased demand to substitute AM parts in place of traditionally manufactured (subtractive) designs; however, there is a large variability of part quality and mechanical behavior due to the inherent printing process, which must be understood before AM parts are used for load bearing and structural design.

42 ENGINEERING↗

Exploring Heterogeneous Multicore Architectures for Advanced Embedded Uncertainty Quantification

We explore rearrangements of classical uncertainty quantification methods with the aim of achieving higher aggregate performance for uncertainty quantification calculations on emerging multicore and many core architectures. We show a rearrangement of the stochastic Galerkin method leads to improved performance and scalability on several computational architectures whereby uncertainty information is propagated at the lowest levels of the simulation code improving memory access patterns, exposing new dimensions of fine grained parallelism, and reducing communication. We also develop a general framework for implementing such rearrangements for a diverse set of uncertainty quantification algorithms as well as computational simulation codes to which they are applied.

97 MATHEMATICS AND COMPUTING↗

Embedded 100 Gbps Photonic Components

This innovation to fiber optic component technology increases the performance, reduces the size and reduces the power consumption of optical communications within dense network systems, such as advanced distributed computing systems and data centers. VCSEL technology is enabling short-reach (< 100 m) and >100 Gbps optical interconnections over multi-mode fiber in commercial applications.

42 ENGINEERING↗

Embedded Hardware Solution for Cybersecurity in Industrial Control Systems

Industrial Control Systems are the backbone of manufacturing, power, and critical infrastructure. These systems are made up of electronic and mechanical devices that operate on complex feedback systems that allow the production of consumer products, electricity, clean water, and nuclear industries. This broad reach of cybersecurity has earned it a place in the strategic roadmaps for many government agencies, including the Department of Energy. Their efforts stem from two general initiatives which are to improve cybersecurity in the energy sector and to strengthen effectiveness of Department of Energy incident management capabilities. Particular emphasis is in improving learning and preservations of knowledge at the labs, and to encourage collaboration between the labs. This project aims to develop Savannah River National Laboratory’s knowledge of industrial control systems cybersecurity by providing our engineers the opportunity to learn and execute advanced concepts in cybersecurity to real problems in industrial control systems. Successful execution of this project will enhance Savannah River National Laboratory’s knowledge and capability in the realm of Industrial Control System and Operational Technology cybersecurity as well as advance understanding of defensive needs in these environments. This will directly impact Savannah River National Laboratory’s capability to contribute and collaborate with Department of Energy, other Labs, and commercial partners in meeting Department of Energy national industrial control systems/Operations Technology cybersecurity goals.

97 MATHEMATICS AND COMPUTING↗

Manhattan District: A Lab-Embedded Entrepreneur Program

The goals of the Manhattan District are to attract top scientific innovators to New Mexico to start businesses that focus on breakthrough national security technologies, support them with access to scientific leaders, partner networks, and funding to ensure success, build economic prosperity locally and nationally, leverage national networks with UC, TAMU, Battelle and strategic partners in industry and venture capital, and build on proven models from other DOE National Labs to enhance NNSA missions.

36 MATERIALS SCIENCE↗

Promoting Biosecurity Awareness and Responsibility by Embedding it in Life Science Undergraduate Curriculum

Continually emerging biotechnologies and advancing techniques are increasing the world’s attention to the potential dual use of scientific research, and the possibility of significant risks to global health and security. It is imperative to establish a fundamental understanding in the life science community of the role scientists play in mitigating these risks and protecting national security. However, linking the life sciences and global security has not always been highly prioritized. Past surveys have shown a significant lack of biosecurity education and awareness in the life science community and has subsequently led to multiple plans, including policies, regulations, and awareness raising measures, to address this problem. Utilizing a review of the existing surveys and papers addressing the better integration of science and security, this paper proposes a way to create a true paradigm shift. By providing biosecurity education, as early as possible, to the next generation of scientists, it will be possible to change the way the life science community thinks about its active role in promoting and protecting security. Undergraduate life science course offerings at some of the top universities in the United States were surveyed. The results suggest there is a substantial void of biosecurity education offered to these young, future working scientists. It is vitally important that universities across the United States, and the rest of the world, develop programs and courses to fill this void, to build a foundational knowledge of biosecurity topics in undergraduate life scientists. This early education and awareness is essential to ensure the continued practice of responsible science that will help protect the global health security of the future.

60 APPLIED LIFE SCIENCES↗

Lithium Battery Health and Capacity Estimation Techniques Using Embedded Electronics

This report details work at Sandia National Laboratories in development of a lithium-ion battery management system (BMS) designed to detect the state of charge (SOC) and state of health (SOH) of a battery. The goal was to create a BMS that provides advanced SOH information without adding complexity to the hardware already required for monitoring battery safety. The hardware is designed to have low processor requirements and relatively low cost components, while offering several high end battery management options like communication, automatic SOC detection, capacity tracking, and multiple SOH characteristics. The methods for detecting capacity include coulomb counting and resistance-compensated voltage calculations. Several methods for assessing the SOH were also considered, including deviations in capacity using coulomb counting, DC resistance analysis, and time domain resistance analysis.

25 ENERGY STORAGE↗

Design, Fabrication and Performance Characterization of Near-Surface Embedded Cooling Channels with an Oxide Dispersion Strengthened (ODS) Coating Layer

The primary goal of this research is to develop an innovative approach to provide an immensely improved level of thermal protection for hot-section components, such as turbine airfoils, in modern and future gas turbines. Current and future designs for advanced turbine systems, such as IGCC, advanced Natural Gas Combined Cycle (NGCC), and the emerging supercritical CO 2 (SCO 2 ) systems, are targeting turbine inlet temperatures well beyond the substrate melting temperature, typically ranging from ~ 1400°C-1800°C. Meanwhile, targeted cycle efficiency calls for a reduction of the amount of coolant air significantly below the current level. Hence the development of novel internal airfoil designs that provide a satisfactory level of component durability with affordable coolant management is critical to the further advances of today’s turbine technology. This proposal is a response to this grand challenge.

03 NATURAL GAS↗

REALIZATION OF A AUTOMATED T-WAY COMBINATORIAL TESTING APPROACH FOR A SOFTWARE BASED EMBEDDED DIGITAL DEVICE

Under the Department of Energy’s Light Water Reactor Sustainability Program, within the Plant Modernization research pathway, the Digital I&C Qualification Project is identifying new methods that would be beneficial in qualifying digital I&C systems and devices for safety-related usage. One such method that would be useful in qualifying field components such as sensors and actuators is the concept of testability. The Nuclear Regulatory Commission (NRC) considers testability to be one of two design attributes sufficient to eliminate consideration of software-based or software logic-based common cause failure (the other being diversity). The NRC defines acceptable “testability” as follows: Testability – A system is sufficiently simple such that every possible combination of inputs and every possible sequence of device states are tested and all outputs are verified for every case (100% tested). [NUREG 0800, Chapter 7, Branch Technical Position (BTP) 7-19] This qualification method has never proven to be practical in view of the very large number of combinations of inputs and sequences of device states for a typical I&C device. However, many of these combinations are not unique in the sense that they represent the same state space or in that that they represent state space that would not affect the critical design basis functions of the device. Therefore, the state space of interest might possibly be reduced to a manageable dimension through such analysis. This project will focus on a representative I&C device similar in design, function, and complexity to the types of devices that would likely be deployed in nuclear power plants as digital or software based sensors and actuators (e.g. Smart Sensors). Analysis will be conducted to determine the feasibility of testing this device in a manner consistent with the NRC definition. This report describes the development of test process for Bounded Exhaustive Testing with respect to Combinatorial Test (CT) methods. The report describes the candidate Device Under Test SW – the VCU smart sensor, conceptual experimental methods for stated test objectives, description of the process, tools, resources, and computing. This information will be used to fully develop a detailed test plan (based on statistical measure needs) and test environment for conducting an I&C device testability demonstration study. The future planed experimental study of this project is to demonstrate digital qualification via Bounded Exhaustive Testability with respect to Common Cause Failure.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

The Use of Embedded Electric Grid Storage for Resilience, Operational Flexibility, and Cyber-Security

In recent years, bulk energy storage has been applied to electric power systems as an auxiliary device for the support of grid reliability via grid services. This approach is useful but only extracts value from storage on a marginal basis because grid services involve only a tiny fraction of the power flowing in a grid. While storage is flexible enough to perform many services, assessing its value on a stacked-services basis obscures its real value: storage is a buffer for electric energy flows. All of its capabilities stem from this one fundamental property. Limiting storage to use as an ancillary services device leaves this primary value untapped. The real value of storage is as a means to provide a key characteristic missing from power grids: the ability to absorb stresses with little or no loss of performance – the essence of resilience. Storage applied systematically throughout the grid can provide the missing “shock absorber” springiness that the grid is missing. To provide this value, storage must be incorporated into the grid as core infrastructure and must be deeply integrated into grid operations. Doing so will provide far-reaching benefits to users of electricity at all levels, including vastly increased system resilience, expanded system operational flexibility, support for critical lifeline functions during critical events, and even improved cyber security.

25 ENERGY STORAGE↗

Revolutionizing observations and predictability of Arctic system dynamics through next-generation dense, heterogeneous and intelligent wireless sensor networks with embedded AI

The Arctic region is a complex and dynamic system, where changes in temperature and partitioning between water in solid, liquid and vapor phase are fundamentally reshaping hydro-biogeochemical fluxes from the bedrock to the atmosphere. The increasing temperature and frequency of extreme heat, precipitation and fire events (Wang et al., 2017; Meredith et al., 2019) have critical consequences for the Arctic ecosystems and people, as well as for the global climate system. Although many observational and remote sensing activities have been on-going, detailed ecosystem processes – particularly related to controls on and impacts of permafrost thaw – are difficult to detect or measure. To improve the understanding and prediction of these extreme events and their consequences, we need a revolution in the way we collect ground-based observations from hillslope to pan-Arctic scales and couple them with satellite imagery and models to deliver rich, actionable, and scale-appropriate data.

54 ENVIRONMENTAL SCIENCES↗