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Numerical Simulation of Vibrational Sum Frequency Generation Intensity for Non-Centrosymmetric Domains Interspersed in an Amorphous Matrix: A Case Study for Cellulose in Plant Cell Wall
Vibrational sum frequency generation (SFG) spectroscopy can specifically probe molecular species non-centrosymmetrically arranged in a centrosymmetric or isotropic medium. This capability has been extensively utilized to detect and study molecular species present at the two-dimensional (2D) interface at which the centrosymmetry or isotropy of bulk phases is naturally broken. The same principle has been demonstrated to be very effective for the selective detection of non-centrosymmetric crystalline nanodomains interspersed in three-dimensional (3D) amorphous phases. However, the full spectral interpretation of SFG features has been difficult due to the complexity associated with the theoretical calculation of SFG responses of such 3D systems. This paper describes a numerical method to predict the relative SFG intensities of non-centrosymmetric nanodomains in 3D systems as functions of their size and concentration as well as their assembly patterns, i.e., the distributions of tilt, azimuth, and rotation angles with respect to the lab coordinate. We applied the developed method to predict changes in the CH and OH stretch modes characteristic to crystalline cellulose microfibrils distributed with various orders, which are relevant to plant cell wall structures. As a result, the same algorithm can also be applied to any SFG-active nanodomains interspersed in 3D amorphous matrices.
Experimental X-ray Charge-Density Studies–A Suitable Probe for Superconductivity? A Case Study on MgB 2
Case studies of 1T-TiSe 2 and YBa 2 Cu 3 O 7-δ have demonstrated that X-ray diffraction (XRD) studies can be used to trace even subtle structural phase transitions which are inherently connected with the onset of superconductivity in these benchmark systems. However, the utility of XRD in the investigation of superconductors like MgB 2 lacking an additional symmetry-breaking structural phase transition is not immediately evident. Nevertheless, high-resolution powder XRD experiments on MgB 2 in combination with maximum entropy method analyses hinted at differences between the electron density distributions at room temperature and 15 K, that is, below the T c of approx. 39 K. The high-resolution single-crystal XRD experiments in combination with multipolar refinements presented here can reproduce these results but show that the observed temperature-dependent density changes are almost entirely due to a decrease of atomic displacement parameters as a natural consequence of a reduced thermal vibration amplitude with decreasing temperature. Our investigations also shed new light on the presence or absence of magnesium vacancies in MgB 2 samples–a defect type claimed to control the superconducting properties of the compound. Here, we propose that previous reports on the tendency of MgB 2 to form non-stoichiometric Mg 1–x B 2 phases (1 – x ~ 0.95) during high-temperature (HT) synthesis might result from the interpretation of XRD data of insufficient resolution and/or usage of inflexible refinement models. Indeed, advanced refinements based on an Extended Hansen–Coppens multipolar model and high-resolution X-ray data, which consider explicitly the contraction of core and valence shells of the magnesium cations, do not provide any significant evidence for the formation of non-stoichiometric Mg 1–x B 2 phases during HT synthesis.
Case Study: NREL Campus Chilled Water Storage Potential: Benchmark Datasets Development and Applications, Task 4 - Use Case Demonstration
The Benchmark Datasets Development and Applications project is a three-year collaboration between the National Renewable Energy Laboratory (NREL), Oak Ridge National Laboratory, Pacific Northwest National Laboratory, and Lawrence Berkeley National Laboratory. The project seeks to collect and curate high-resolution, well-calibrated time series of building operational and indoor/outdoor environmental data, which are crucial to understanding and optimizing building energy efficiency performance and demand flexibility capabilities as well as benchmarking energy algorithms. Project outcomes include approximately twelve high-fidelity building datasets, enhanced data representation tools, and four case studies to illustrate example applications. The goal of these case studies is to define and execute analyses that demonstrate how one or more datasets collected through this project can address a data gap or challenge historically faced by building stakeholders. This technical paper summarizes the findings of one of these case studies, in which we studied the operational efficiencies of the central cooling system at NREL. We looked at three years of data from the three chillers in the Field Test Laboratory Building (FTLB), from 2019 to 2021, to compare equipment operation and demand throughout the time period. Our analysis indicates that all three chillers are operating at or below the optimal loading conditions for most of the operation time, and thus there was no efficiency drop due to loading of the chillers at full capacity. Our recommendation is that no chiller capacity increase is needed; instead, the central plant could benefit from adopting advanced control logics for optimal sequencing of chillers during part load operations. Analysis of adding chilled water thermal storage to the central plant indicated 34% savings in demand cost and 24.5% savings in total cost (energy consumption and demand charge cost). The payback period is estimated to be 11-22 years with an assumed TES cost of $\$$100-$200 per ton. This case study shows how a selected dataset is used to solve a practical building problem - learning the operational status of its components, analyzing the effectiveness of a proposed new technique, and aiding decision-making for the building operations and maintenance team.
Implementing Large-Scale CCS in Complex Geologic Reservoirs: Insights from Three Appalachian Basin Case Studies
This paper presents three design case studies for implementing large-scale geologic carbon storage in the Appalachian Basin region of the midwestern United States. While the Appalachian Basin has a challenging setting for carbon storage, the three case studies detailed in this article demonstrate that there are realistic options for implementing carbon storage in the basin. Carbonate rock formations, depleted hydrocarbon reservoirs, and moderate-porosity sandstones can be utilized as carbon-storage reservoirs in the Appalachian Basin. While these are not typical concepts for CO2 storage, the storage zones have advantages such as defined trapping mechanisms, multiple caprocks, and defined boundaries that are not always present in thick, permeable sandstones being targeted for many carbon-storage projects. The geologic setting, geotechnical parameters, and hydrologic setting for the three case studies are provided, along with the results of reservoir simulations of the CO2 injection-deployment strategies. The geological rock formations available for CO2 storage in the Appalachian Basin are more localized reservoirs with defined boundaries and finite storage capacities. Simulation results showed that accessing carbon-storage resources in these fields may require wellfields with 2–10 injection wells. However, these fields would have the capacity to inject 1–3 million metric tons of CO2 per year and up to 90 million metric tons of CO2 in total. The CO2 storage resources would fulfill decarbonization goals for many of the natural-gas power plants, cement plants, hydrogen plants, and refineries in the Appalachian Basin region.
Multifamily Air Leakage Evaluation: A Modular Case Study
The purpose of this case study is to compare the air leakage rates of modular and site-built multifamily dwelling units. The methods, materials, and equipment were observed to be very similar in the modular and site-constructed units in this case study. The installation quality of building envelope measures such as insulation and air barrier appeared to be better for modular construction, because they were installed in a controlled, factory setting. Through field observations, we identified cosmetic damage to the envelope of modular units following transport to the building site, but with no resulting significant air leakage pathways. However, we did see air leakage pathways resulting from field modifications to the envelope of modular units to accommodate structural and mechanical connections. We found that the extensive use of through-wall HVAC systems, combined with the transport, placement, and rework of modular units may compromise the high-quality envelope installation and airtightness observed in the factory without careful planning and/or design. Opportunities for improvement identified from the tested modular dwelling units include minimizing and optimally locating penetrations, pre-cutting and detailing penetrations at the factory where possible, properly sealing field modifications, and using split HVAC systems in place of through-wall packaged systems.
Tierra del Fuego Case Study Capacity Expansion Analysis
This case study, developed by Net Zero World Initiative and the Government of Argentina, examines least-cost decarbonization pathways for Tierra del Fuego, Argentina, utilizing renewable energy, energy storage, hydrogen, and other decarbonization technologies. Being the second largest natural gas producing province in Argentina, Tierra del Fuego has historically relied on natural gas for their energy sector needs. As they look at possible decarbonization pathways, they face challenges due to extreme weather conditions, isolation from the mainland, and low population density. The study utilizes the Engage web application for capacity expansion modeling, addressing both business-as-usual (BAU) and accelerated decarbonization scenarios, with varying degrees of electrification and carbon emission constraints. Key findings reveal that an interconnection with the mainland, high contribution of wind energy development on Tierra del Fuego, energy storage, and hydrogen, coupled with energy-efficient electrification technologies (such as heat pumps and electric vehicles), emerge as the most cost-effective solutions to decarbonize, significantly reducing carbon emissions and total system energy costs. The study explores self-generation and interconnection alternatives, demonstrating the economic advantage of an interconnection of Tierra del Fuego with the mainland, as an alternative to 100% local generation. Sensitivity analyses on wind data sources and temporal resolutions, as well as projected natural gas prices, highlight the influence of external factors on the feasibility of decarbonization pathways. Challenges identified include the practicality of phasing out natural gas, economic uncertainty, cost implications of long-term storage technologies as wind energy increases, and geographical limitations for wind generation. The case study concludes that while substantial emissions reductions can be achieved by 2050, and be competitive with conventional pathways, achieving a full 100% decarbonization by 2050 would entail higher costs, particularly due to the significant reliance on storage solutions with higher contribution of wind energy. The analysis offers valuable insights for policymakers and stakeholders in Argentina's energy sector, emphasizing the importance of strategic planning, investment in renewable energy and storage technologies, and careful consideration of local conditions in the transition towards Net Zero targets.
Case studies of robots and automation as health/safety interventions in small manufacturing enterprises
This article reviews the experiences of 63 case studies of small businesses (<250 employees) with manufacturing automation equipment acquired through a health/safety intervention grant program. The review scope included equipment technologies classified as industrial robots (n = 17), computer numerical control (CNC) machining (n = 29), or other programmable automation systems (n = 17). Descriptions of workers' compensation (WC) claim injuries and identified risk factors that motivated the acquisition of the equipment were extracted from grant applications. Other aspects of the employer experiences, including qualitative and quantitative assessment of effects on risk factors for musculoskeletal disorders (MSD), effects on productivity, and employee acceptance of the intervention were summarized from the case study reports. Case studies associated with a combination of large reduction in risk factors, lower cost per affected employee, and reported increases in productivity were CNC stone cutting system, CNC/vertical machining system, automated system for bottling, CNC/routing system for plastics products manufacturing, and a CNC/Cutting system for vinyl/carpet. Six case studies of industrial robots reported quantitative reductions in MSD risk factors in these diverse manufacturing industries: snack foods; photographic film, paper, plate, and chemical; machine shops; leather goods and allied products; plastic products; and iron and steel forging. Furthermore, this review of health/safety intervention case studies indicates that advanced (programmable) manufacturing automation, including industrial robots, reduced workplace musculoskeletal risk factors, and improved process productivity in most cases.
Cargo Logistics Airlift Systems Study (CLASS). Volume 2: Case study approach and results
Models of transportation mode decision making were developed. The user's view of the present and future air cargo systems is discussed. Issues summarized include: (1) organization of the distribution function; (2) mode choice decision making; (3) air freight system; and (4) the future of air freight.
Solar thermal benefits study. Task 1: Utility case studies
Metrodology, solar systems, utility systems, fuel and economic assumptions, solar system benefits, and remaining work are summarized with charts and tables.
Equity Considerations in Grid Planning: Case Studies Overview
This overview summarizes four case studies which highlight different approaches to energy equity taken by Hawaii, Illinois, Virginia and Wisconsin. They have started in varying places on equity integration and taken unique approaches. The case studies assess structural themes across the four states and examine common and foundational energy equity actions.
Direct Air Capture Case Studies: Solvent System
This case study provides cost and performance estimates for a solvent-based direct air capture (DAC) system at varying scales. The performance of the DAC system is largely based upon vendor performance while the costs of the system were developed as independently as possible. This study is representative of an example DAC system configuration and is not an optimized design.
SEASAT economic assessment. Volume 9: Ports and harbors case study and generalization
This case study and generalization quantify benefits made possible through improved weather forecasting resulting from the integration of SEASAT data into local weather forecasts. The major source of avoidable economic losses to shipping from inadequate weather forecasting data is shown to be dependent on local precipitation forecasting. The ports of Philadelphia and Boston were selected for study.
Ocean radar backscatter relationship with near-surface winds - A case study during Fasinex
A case study of the ocean radar backscatter dependence on near-surface wind and wind stress is presented using the data obtained on February 18, 1986 during the Frontal Air-Sea Interaction Experiment. The particular wind-wave conditions and their variations across a sharp sea surface temperature front are described. The small change in wind speed across the front cannot account for the large change in wind stress implying significant changes in the drag coefficient and surface roughness length. The results strengthen the hypothesis that radar backscatter is closely correlated to wind stress, and therefore, could be used for remote sensing of the wind stress itself over the global oceans.
Development of a software safety process and a case study of its use
The goal of this research is to continue the development of a comprehensive approach to software safety and to evaluate the approach with a case study. The case study is a major part of the project, and it involves the analysis of a specific safety-critical system from the medical equipment domain. The particular application being used was selected because of the availability of a suitable candidate system. We consider the results to be generally applicable and in no way particularly limited by the domain. The research is concentrating on issues raised by the specification and verification phases of the software lifecycle since they are central to our previously-developed rigorous definitions of software safety. The theoretical research is based on our framework of definitions for software safety. In the area of specification, the main topics being investigated are the development of techniques for building system fault trees that correctly incorporate software issues and the development of rigorous techniques for the preparation of software safety specifications. The research results are documented. Another area of theoretical investigation is the development of verification methods tailored to the characteristics of safety requirements. Verification of the correct implementation of the safety specification is central to the goal of establishing safe software. The empirical component of this research is focusing on a case study in order to provide detailed characterizations of the issues as they appear in practice, and to provide a testbed for the evaluation of various existing and new theoretical results, tools, and techniques. The Magnetic Stereotaxis System is summarized.
JPL Fault Protection Experiences - Case Studies
This slide presentation shows several case studies for fault protection. The cases involve a discovery-class mission to excavate material from a comet, rendezvous with two asteroids and develop a prototype system for a next-generation Deep Space Network consisting of ndca large array of small antennas.
National Environmental Change Information System Case Study
The Global Hydrology and Climate Center and NASA's Marshall Space Flight Center conducted a fact-finding case study for the Data Management Working Group (DMWG), now referred to as the Data and Information Working Group (DIWG), of the U.S. Global Change Research Program (USGCRP) to determine the feasibility of an interagency National Environmental Change Information System (NECIS). In order to better understand the data and information needs of policy and decision makers at the national, state, and local level, the DIWG asked the case study team to choose a regional water resources issue in the southeastern United States that had an impact on a diverse group of stakeholders. The southeastern United States was also of interest because the region experiences interannual climatic variations and impacts due to El Nino and La Nina. Jointly, with input from the DIWG, a focus on future water resources planning in the Apalachicola-Chattahoochee-Flint (ACF) River basins of Alabama, Georgia, and Florida was selected. A tristate compact and water allocation formula is currently being negotiated between the states and U.S. Army Corps of Engineers (COE) that will affect the availability of water among competing uses within the ACF River basin. All major reservoirs on the ACF are federally owned and operated by the U.S. Army COE. A similar two-state negotiation is ongoing that addresses the water allocations in the adjacent Alabama-Coosa-Tallapoosa (ACT) River basin, which extends from northwest Georgia to Mobile Bay. The ACF and ACT basins are the subject of a comprehensive river basin study involving many stakeholders. The key objectives of this case study were to identify specific data and information needs of key stakeholders in the ACF region, determine what capabilities are needed to provide the most practical response to these user requests, and to identify any limitations in the use of federal data and information. The NECIS case study followed the terms of reference developed by the interagency DIWG. The case study "lessons learned" and "key findings" offer guidelines and considerations to the DMWG for the development and implementation of a NECIS that would support the data and information needs of policy and decision makers at the national, state, and local level.
Carl T. Hayden Veterans Affairs Medical Center: Smart Buildings Case Study
The purpose of this smart buildings case study is to showcase a leading example of a GEB renovation project in the federal buildings space and provide key information on the technology and control upgrades, costs, and energy and utility bill savings. This case study also provides information and recommendations for selecting energy conservation measures (ECMs) and choosing energy and cost reduction strategies from the energy management team at the site. The findings from this successful GEB project can be used to help pave the way for additional GEB retrofits in the future. The Carl T. Hayden Veterans Affairs (VA) Medical Center in Phoenix, Arizona, demonstrates that GEB strategies and technologies can be realistically deployed today across buildings with substantial energy and cost savings. The project implemented both ECMs and grid-interactive technologies and controls strategies, making it a leading example of a smart, sustainable, and efficient commercial building.