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At least 73 records · Page 4

Investigation of Defect Physics for Efficient, Durable and Ubiquitous Perovskite Solar Modules (Final Technical Report)

Organometal halide perovskite solar cells have experienced eye-catching improvements in its recent few years. It serves as one of the most promising candidates to replace the currently widely used silicon-based solar modules. To implement its final step to the real application, functional longevity becomes the dernier continent to conquer. As a polycrystalline material, defect plays critical role in the efficiency and stability of the perovskite solar cells. Thus, the investigation of the defect physics of the perovskite layer is indispensable in this research field. However, hard evidence and a consensus are still lacking in terms of the specific nature of the defects and their effects on performance and hysteresis, and perhaps even more importantly, there is absence of fundamental understanding of the correlations between the defects and long-term operational stability of the device. A more fundamental understanding of the nature of defects in perovskite materials is of paramount importance to progress their efficiency and durability. In this work we propose in-depth studies of correlations of defects with performance and stability of perovskite solar cells. Our project aimed 1) to investigate the defects physics in perovskite solar cells, and 2) to develop a comprehensive understanding and physical model of defects and its influence on performance and stability of perovskite solar cells. With the support from program manager, Peter Lobaccaro, and the Solar Energy Technologies Office of U.S. Department of Energy, the project ends with impact achievements. Our research results have systematically provided strategies to analyze the influences of constructive molecular configurations to the charged defects in the perovskite lattices and developed in-depth understanding of chemical additive approach to improve the perovskite solar cell performance and stability. As history has shown us, control over defect properties of semiconductor materials is the key to achieving high performance and low cost devices. Therefore, the potential impact of unlocking the understanding and manipulation of defects in perovskites is great, enabling this technology to realize SETO goals. The research project is highly productive with 18 published papers in three years in top-level journals such as Science, Nature, Nature Materials, Nature Communications, Journal of American Chemistry Society, Joule, Advanced Materials, and Nano Letters. These works have drawn great attention nationwide with notable total citations over 700 times from 2020 to 2022.

14 SOLAR ENERGY↗

Gradient sensing via cell communication

Experimental evidence lends support to the conjecture that cell-to-cell communication plays a role in the gradient sensing of chemical species by certain chains of cells. Models have been formulated to explore this idea. For cells with no identifiable sensing structure, Mugler et al. [Proc. Natl. Acad. Sci. (U.S.A.) 113, E689 (2016)] have defined a particular local excitation, global inhibition (LEGI) model that pits nearest-neighbor communication against local reactions in a noisy environment to suggest how this sensing capability might arise in a physical system. In this study, we generalize the nearest-neighbor communication mechanism in the aforementioned LEGI model in order to explore the extent to which the gradient sensing characteristics depend on the parametrization of the communication itself, as well as on the cell size, the radius of influence of neighboring cells, and the influence of the background noise. Using our generalization and a collection of particular candidate communication models, we find that the precision of gradient sensing is indeed sensitive to the particular communication model, and we derive physical and analytic explanations for these results. The framework established and the associated results should prove useful in understanding the appropriateness of particular cell-to-cell communication models in gradient sensing studies.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Wireless Sensing and Communication Capability from In-Core to a Monitoring Center

Significant cost savings can be made if electrical cables can be replaced by wireless technology in current Nuclear Power Plants (NPP) and in advance reactor designs. Wireless technology can also provide in-core opportunities by significantly reducing the number of penetrations in the pressure vessel, cost and complexity of sensor installation and by increasing the efficiency of current and advanced reactors. Unlike other deployment scenarios for an industrial environment, operators need to have centralized control over all the networks. Centralized control will reduce implementation costs, provide single point control and enable monitoring of network devices, improve security, and enhance connectivity. Micro-sensors that can simultaneously monitor temperature and pressure within a fuel rod inside nuclear reactors will enable preventative actions during abnormal operating conditions. This ability could avert accidents and enable the expedient development of accident tolerant fuels. A novel micro-sensor suite (~ mm) to simultaneously measure multiple parameters such as temperature, strain, pressure, and neutron/gamma flux inside a fuel rod is being developed for use in reactors. The necessary communication architecture is also being developed to transmit measurement signals from the core to the plant's data cloud or control room. A three three-tier strategy has been developed to support wireless transmission of in-core measurements to the control room or to a secure cloud platform for control, analytics, and decision-making purposes. 1. In-core: data signal from in-core to outside of the pressure vessel within the containment building 2. Containment building: data signal from inside to the outside of the containment building and into the balance of the plant network 3. Balance of the plant network: information transmitted to the data cloud and control room This plan presents a wireless sensing and communication system for use within a reactor core and elsewhere. The communication technology is advantageous to compensate for network equipment failures and adverse data transmission conditions. Wireless technology will significantly increase the resiliency of the plants network system. The wireless system naturally provides multiple transmission path capability and data redundancy.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Implementing Fuel Cladding Bonding and Assessing its Impact on Axial Gas Communication

Fuel rods irradiated in light-water reactors to burnup values above 45 MWd/kgU are subject to the formation of a chemical and mechanical bond between the fuel and cladding upon gap closure. The formation of the bond subsequently inhibits the ability of fission gases released from the fuel to flow freely to the plenum of the rod. The flowing of gases within fuel rods is referred to as axial gas communication. During transients, such as loss of coolant accidents, the bond may influence cladding deformation prior to breaking. Upon bond breakage, gases are able to more freely communicate to the lower pressure regions of the rod. The impact of bonding on gas communication and the ballooning behavior of the cladding during a loss of coolant accident is of interest to the nuclear industry in support of burnup extension for the existing light-water reactor fleet. In this report, a model to capture the effects of fuel cladding bonding in the BISON fuel performance code is presented. The theory of the model along with implementation testing is provided. A summary of a previously developed axial gas communication is given to set the stage for how the two models may be coupled together. A full-length pressurized-water reactor fuel rod demonstration is highlighted to evaluate the impact of including bonding on axial gas communication calculations using a preliminary coupling methodology. An overview of the next steps regarding the modeling of bonding, axial gas communication, and a more tightly coupled framework is also provided.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Quantum Networking and Communications at Oak Ridge National Laboratory

In this article we review recent and ongoing research in quantum communications and networking within the Quantum Information Science Section at Oak Ridge National Laboratory. Our research spans applications such as quantum key distribution as well as more fundamental aspects needed to develop scalable quantum networks including quantum repeaters and space-based quantum communications platforms.

Peters, Nicholas↗

Hollow-core optical fibre sensors for operando Raman spectroscopy investigation of Li-ion battery liquid electrolytes

Improved analytical tools are urgently required to identify degradation and failure mechanisms in Li-ion batteries. However, understanding and ultimately avoiding these detrimental mechanisms requires continuous tracking of complex electrochemical processes in different battery components. Here, we report an operando spectroscopy method that enables monitoring the chemistry of a carbonate-based liquid electrolyte during electrochemical cycling in Li-ion batteries with a graphite anode and a LiNi 0.8 Mn 0.1 Co 0.1 O 2 cathode. By embedding a hollow-core optical fibre probe inside a lab-scale pouch cell, we demonstrate the effective evolution of the liquid electrolyte species by background-free Raman spectroscopy. The analysis of the spectroscopy measurements reveals changes in the ratio of carbonate solvents and electrolyte additives as a function of the cell voltage and show the potential to track the lithium-ion solvation dynamics. The proposed operando methodology contributes to understanding better the current Li-ion battery limitations and paves the way for studies of the degradation mechanisms in different electrochemical energy storage systems.

47 OTHER INSTRUMENTATION↗

A Functional Reference Architecture and Assessment Thereof for the National Ignition Facility Industrial Controls Systems

The Industrial Control System (ICS) at the National Ignition Facility (NIF) has an effective, well-established architecture based off a conventional cyclical software paradigm focused on maintainability and the identification of issues. This architecture exhibits scalability in ensuring expansions of the system conform to the existing architecture, modularity enough to allow relatively easy integrations of such expansions and works as a successful tool to introduce control system engineers new to the NIF ICS to the structure of the system at each layer. This architecture, like most software architectures, is object-oriented, lending itself to ease of understanding by control systems engineers and software engineers familiar with an object-oriented perspective. There are occasions, however, where engineers of other disciplines require insight into the functionality and structure of the ICS for the purposes of understanding fundamentally how their own system is or will be governed by the ICS, without the need for the details of operation of the ICS or the object-oriented view. For this reason, a functional architecture of the ICS could be a potent tool for communicating this insight. Even more powerful, a generalization of this proposed functional ICS architecture in the form of a National Ignition Facility and Photon Science (NIF & PS) Industrial Controls Reference Architecture could communicate this insight not just to systems governed by the ICS in the NIF proper, but across entirety of the NIF & PS Principal Associate Directorate (PAD), anywhere an instance of the ICS architecture is present, such as the approximately 40 “small labs” distributed across the directorate. Such a tool will provide an alternative means of understanding the implementation of these control systems, conducive to a larger variety of engineering and scientific disciplines.

42 ENGINEERING↗

Epigenetic Regulation by Polycomb Complexes from Drosophila to Human and Its Relation to Communicable Disease Pathogenesis

Although all cells in the human body are made of the same DNA, these cells undergo differentiation and behave differently during development, through integration of external and internal stimuli via ‘specific mechanisms.’ Epigenetics is one such mechanism that comprises DNA/RNA, histone modifications, and non-coding RNAs that regulate transcription without changing the genetic code. The discovery of the first Polycomb mutant phenotype in Drosophila started the study of epigenetics more than 80 years ago. Since then, a considerable number of Polycomb Group (PcG) genes in Drosophila have been discovered to be preserved in mammals, including humans. PcG proteins exert their influence through gene repression by acting in complexes, modifying histones, and compacting the chromatin within the nucleus. In this article, we discuss how our knowledge of the PcG repression mechanism in Drosophila translates to human communicable disease research.

60 APPLIED LIFE SCIENCES↗

Safety moments in chemical safety education.

Chemical safety education is a critical aspect of an integrated culture of safety in academic research settings. Showcasing best practices and sharing practical solutions for recognizing hazards and minimizing risks represent one way of reinforcing a research community's actions, attitudes, and behavior toward safety. For goals of improving chemical safety education with nonformal endeavors, safety moments are similar to 1-2 slides that focus on raising awareness and knowledge for routine safety issues in research laboratories. Intended to catalyze brief discussions at the beginning of meetings and presentations, these materials provide a proactive way for students and faculty to engage in open communication on diverse research safety topics across science and engineering. This commentary provides an overview of designing effective safety moments and tailoring them to highlight practical safety needs and considerations. Key components of model safety moment slides are presented, alongside centralized resources assembled by student-led laboratory safety teams, which can also be extended to posters, social media platforms, online videos, and other forms of scientific communication. Combined with both top-down backing from institution leaders and bottom-up support from student researchers, safety moments remain a low-barrier risk reduction strategy that is easy to implement, encourages local dialogue on safety, combats complacency, and holds potential for facilitating long-term improvements to academic lab safety culture.

Communication/Writing↗

The role of peer review and science for advancing public understanding

We live in a time of rapid change. The Covid-19 pandemic has united the world to understand and develop solutions to protect the health and wellbeing of society. At the same time, access to information on the internet and social media has exploded. People are exposed to information with many claims. Some of the information is relevant and accurate. A significant fraction may be inaccurate, biased, and potentially dangerous. With Covid-19, the information might point to cures that are toxic or risks that are not relevant. The scientific community has developed a process to develop and convey knowledge. The validation of results and their interpretation is critical to advancing knowledge. The core of the scientific process is based on developing a hypothesis-driven concept, designing and executing an experimental approach to prove or disprove the hypothesis, conducting a statistical analysis of the results to confirm their validity, and interpreting their meaning and impact. When their work is completed the scientist prepares to publish the work. Publication requires peer review. Hypotheses, experimental approaches, results, and interpretation of results are independently and anonymously reviewed by a scientific peer. The reviewers are selected based on their expertise in the field. The peer review process is essential for the integrity of the scientific process. Without a robust scientific process, society cannot discriminate between validated results and interpretations and biased, inaccurate, and potentially dangerous conjecture. With inaccurate science society and policy makers may make poor decisions that could hurt people and the world around them. While scientists should not censor information available to the public, scientists have a responsibility to inform the public. We must articulate what the scientific process is and why it is essential when considering the validity of information. Scientist are responsible for pointing out when public information has not been vetted through a scientific process and therefore cannot be considered conclusive. Scientists are responsible for highlighting information that has been generated and vetted with the scientific process. Over time, our goal is for the public to value the scientific process based on peer review. The public could become enlightened to the necessity for peer review to support decisions and action. Scientists need to contribute to advancing public knowledge. When invited to serve as a peer reviewer, scientists have a responsibility to contribute to the process. We all are extremely busy making peer review a distraction. While peer review does not directly benefit our own work and career, it benefits our chosen field of science. This is very important for the research area that our journal, Water-Energy Nexus, is focusing on. We cover the convergence of science and technology integrating across large spatial ranges (micro to global) in environmental pollution and the balance of remediation issues with energy use. Water-Energy Nexus wants to provide scientists with a platform for scientific debate and discussion on this rich and complicated topic. With the manuscripts submitted to WEN cover integrated research topics across a broad range of subjects from environment sciences through energy engineering, the role of peer review is essential. Peer review on a new submission to WEN should not be biased towards a specific science field. It should be done considering the complex nature of issues in the water-energy nexus. Scientists need to contribute to the public dialog. To accomplish these goals, we need to be honest, accurate, articulate, and use understandable language. The impact of WEN is very diverse affecting society in many ways. The scientific audience for WEN is diverse and readers may not fully understand the content of the papers outside their research expertise. Therefore, scientists, especially those who want to contribute to WEN, should work with communications specialists to convey message to benefit society. The audience includes the general public and researchers outside the author’s core specialty. While the peer-reviewed journal article is the cornerstone of our careers and critical for advancing scientific knowledge, a general interest story could benefit society even more. The author cannot lose sight that our work has two audiences, the science community, and more importantly, our family, friends, neighbors, and policy makers.

54 ENVIRONMENTAL SCIENCES↗

In the Mix : A Workshop Merging Computational Chemistry and Electrochemistry Alongside Data Science

As chemistry expands to more complex and interdisciplinary areas, a new generation of diverse researchers must engage with science and learn effective cross-disciplinary collaboration and communication. To these ends, we designed and implemented In the Mix, a graduate student-led, two-day workshop for undergraduate students promoting collaborative science in the context of energy storage innovations. Here, the interactive workshop was designed for future and emerging researchers to gain hands-on experience with data science, computational chemistry, and electrochemistry techniques that are critical for developing materials for battery technologies. Participants also visited commercial renewable energy facilities to help them connect discovery-based research with industry and broader societal considerations. The workshop content and structure ensured that participants experienced the interrelatedness of the fields and understood the importance of collaborative research to yield scientific advances with real-world applications. An external team evaluated the workshop and participants’ perceptions of their experiences. While our research context was energy storage, the workshop goals and outcomes are applicable to other contexts. Interdisciplinary, experiential workshops are a key avenue to broadening participation in science and research, and the ideas presented here can be readily modified for other scientific contexts and/or incorporated as broader impact activities.

25 ENERGY STORAGE↗

Support for the Core Research Activities and Studies of the Computer Science and Telecommunications Board (DE-SC0020446 Final Technical Report)

Supported the core operations of the National Academies' Computer Science and Telecommunications Board (CSTB). Helped support planning and conducting of board meetings, identification of priority topics in computer science and other areas of computing and communications technologies, and oversight for CSTB's portfolio of studies and convenings. Activities shaped and overseen included: a workshop on Al for scientific discovery; collaborative work with other Academies units on a study on foundational research gaps and future directions for digital twins; a study on current capabilities, future prospects, and governance of facial recognition technologies, a study on post- exascale computing; a study on fostering responsible computing research, collaborative work with other Academies units on automated research workflows for accelerated scientific discovery; a study on meeting federal cybersecurity workforce needs, and a study of the ecosystem driving information technology innovation.

97 MATHEMATICS AND COMPUTING↗

QPress: Quantum Press for Next-Generation Quantum Information Platforms

Quantum information science (QIS) holds promise for revolutionizing computation, communication, and sensing. Of course, realizing this promise requires material platforms that can host quantum bits with pre-assigned characteristics that are uniquely attuned to such functionalities. For example, quantum bits for computation should be as immune as possible to any external perturbation, controllable on short time scales and scalable. In contrast, quantum bits for local metrology should be as small as possible and sensitive to specific fields of interest. While tremendous advances in QIS have been achieved in recent years, the underlying properties of the materials that host these quantum bits remains one of the key limitations in their performance.

36 MATERIALS SCIENCE↗

Triton Initiative: FY22 Communications, Outreach, and Engagement End-of-Year Report

The Department of Energy (DOE) Water Power Technologies Office (WPTO) Triton Initiative supports the advancement of the marine energy (ME) industry through environmental monitoring research and technology development. This report presents the results and analysis of the Triton Initiative’s communications, outreach, and engagement (TCOE) efforts in fiscal year 2022. The primary TCOE goals were to: (1) educate and raise awareness of ME and the role of Triton's environmental monitoring research in supporting the industry; (2) build trust with audiences through transparent communications and outreach; and (3) evaluate and refine TCOE tactics based on feedback and metrics. To support these goals, the TCOE team used multiple platforms and approaches. Notable achievements include: (1) 12 newsletter issues sent to 185 subscribers with an average open rate of 56.4%. (2) 10 Triton Stories, resulting in 2,871 collective views contributing to 46% of all Triton website views. (3) 78 Triton-specific social media posts, which generated a total of 81,896 impressions, 1,037 post-clicks, and 7,814 video views. (4) 6,320 Triton website views with increased search engine optimization ranking in several categories. (5) 3 Triton researchers interviewed as guests on two different podcasts, Water Women and Big Deep: An Ocean Podcast. (6) A Triton special issue of the Journal of Marine Science and Engineering (JMSE) featuring 10 peer reviewed publications. All articles ranked in the top 25%, and two in the top 5%, for digital attention of all research outputs scored by Altmetric. (7) A seven-part webinar series called Triton Talks to share and discuss research and results from the research published in the JMSE special issue. Triton leveraged unique opportunities, particularly the JMSE special issue, to disseminate research results to end users, educate stakeholders, and gain valuable feedback. These concerted communication efforts increased exposure across platforms ultimately resulting in greater reach and access across audiences. Based on audience analyses of webinar attendees and newsletter subscribers, the TCOE team was able to successfully engage with general audiences, research partners, and ME stakeholders, including subject matter experts from government agencies, research organizations, and the regulatory community. The TCOE task established channels to gather input and create opportunities for two-way communication with people engaged with Triton’s outreach efforts. The feedback received will enable the TCOE team to support its goals for ongoing evaluation of outreach and engagement tools while continuing to build trust in the ME community and educate diverse audiences about the impactful research conducted by the Triton Initiative. This report is a Triton Initiative Fiscal Year 2022 Quarter 4 Milestone Deliverable due to the DOE WPTO Sponsor on 9/30/2022. An updated version to include data through 9/30/2022 will be delivered in October 2022.

16 TIDAL AND WAVE POWER↗

Characterizing and communicating uncertainty: lessons from NASA’s Carbon Monitoring System

Navigating uncertainty is a critical challenge in all fields of science, especially when translating knowledge into real-world policies or management decisions. However, the wide variance in concepts and definitions of uncertainty across scientific fields hinders effective communication. As a microcosm of diverse fields within Earth Science, NASA’s Carbon Monitoring System (CMS) provides a useful crucible in which to identify cross-cutting concepts of uncertainty. The CMS convened the Uncertainty Working Group (UWG), a group of specialists across disciplines, to evaluate and synthesize efforts to characterize uncertainty in CMS projects. This paper represents efforts by the UWG to build a heuristic framework designed to evaluate data products and communicate uncertainty to both scientific and non-scientific end users. We consider four pillars of uncertainty: origins, severity, stochasticity versus incomplete knowledge, and spatial and temporal autocorrelation. Using a common vocabulary and a generalized workflow, the framework introduces a graphical heuristic accompanied by a narrative, exemplified through contrasting case studies. Envisioned as a versatile tool, this framework provides clarity in reporting uncertainty, guiding users and tempering expectations. Beyond CMS, it stands as a simple yet powerful means to communicate uncertainty across diverse scientific communities.

54 ENVIRONMENTAL SCIENCES↗

Coherence in Chemistry: Foundations and Frontiers

Coherence refers to correlations in waves. Because matter has a wave-particle nature, it is unsurprising that coherence has deep connections with the most contemporary issues in chemistry research (e.g., energy harvesting, femtosecond spectroscopy, molecular qubits and more). But what does the word "coherence" really mean in the context of molecules and other quantum systems? We provide a review of key concepts, definitions, and methodologies, surrounding coherence phenomena in chemistry, and we describe how the terms "coherence" and "quantum coherence" refer to many different phenomena in chemistry. Moreover, we show how these notions are related to the concept of an interference pattern. Coherence phenomena are indeed complex, and ambiguous definitions may spawn confusion. By describing the many definitions and contexts for coherence in the molecular sciences, we aim to enhance understanding and communication in this broad and active area of chemistry.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Using Change Models to Envision Better Applications of Animal Behavior Research in Conservation Management and Beyond

While most animal behavior researchers have mastered the process of knowledge creation, generating knowledge that can readily be applied requires a different set of skills. The process and timeframe of fundamental scientific knowledge production is often not relevant to those who might apply it, such as conservation or wildlife managers. Additionally, the complex challenges that policy makers, managers and practitioners face are often not adequately communicated to and among scientists. This mutual disconnect in discourse, relationships, common terms, and practices is especially apparent when animal behavior researchers seek to have applied impact. We argue that bridging the complex implementation gap in animal behavior requires a formalized vision for change. We turn to change model theory, a tool commonly used in other fields for identifying the links between actions and outcomes necessary for enacting large-scale change. We focus on the subfield of conservation behavior with a change model that outlines specific ways to improve collaboration and coordination between animal behavior science and conservation practice. We present this targeted change model, review each strategy the model outlines, and highlight pressing actions that people from various career stages and backgrounds can take. We encourage researchers to further the alignment of science with management needs by developing the proper communication mechanisms for improved cultural exchange and plan future change model efforts directly targeting managers. Beyond the conservation behavior change model we present, we also discuss the broad applicability of change models to enhance the application of academic research to other fields. Fundamental science researchers are increasingly required to show impact of their work on society; the change model process we describe here can enable further impact.

59 BASIC BIOLOGICAL SCIENCES↗