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Integration among databases and data sets to support productive nanotechnology: Challenges and recommendations

This work is one of a series of articles by the Nanomaterial Data Curation Initiative. Other articles in this series discuss data curation workflows, data completeness and quality, curator responsibilities, and metadata. Many groups within the broad nanotechnology field are already developing data repositories and tools driven by their individual organizational goals. Integrating these data across disciplines, and with other non-nanotechnology resources, can support multiple objectives by reusing the same information, and can serve as the impetus for novel scientific discoveries through deeper data analyses. Based on the results of a community-based survey of organizations that maintain nanomaterial repositories, this article discusses current data integration practices in nanoinformatics and mature fields such as genomics, as well as nanotechnology-specific challenges impacting data integration. Recommendations for achieving integration of existing operational nanotechnology resources, as based on results from a community-wide survey, are presented herein. Nanotechnology-specific data integration challenges, if effectively resolved, can foster the application and validation of nanotechnology within and across disciplines.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

UAS Integration in the NAS Project: Integrated Test and Evaluation (IT&E) Flight Test 3

The desire and ability to fly Unmanned Aircraft Systems (UAS) in the National Airspace System (NAS) is of increasing urgency. The application of unmanned aircraft to perform national security, defense, scientific, and emergency management are driving the critical need for less restrictive access by UAS to the NAS. UAS represent a new capability that will provide a variety of services in the government (public) and commercial (civil) aviation sectors. The growth of this potential industry has not yet been realized due to the lack of a common understanding of what is required to safely operate UAS in the NAS. NASA's UAS Integration into the NAS Project is conducting research in the areas of Separation Assurance/Sense and Avoid Interoperability, Human Systems Integration (HSI), and Communication to support reducing the barriers of UAS access to the NAS. This research is broken into two research themes namely, UAS Integration and Test Infrastructure. UAS Integration focuses on airspace integration procedures and performance standards to enable UAS integration in the air transportation system, covering Sense and Avoid (SAA) performance standards, command and control performance standards, and human systems integration. The focus of Test Infrastructure is to enable development and validation of airspace integration procedures and performance standards, including the integrated test and evaluation. In support of the integrated test and evaluation efforts, the Project will develop an adaptable, scalable, and schedulable relevant test environment capable of evaluating concepts and technologies for unmanned aircraft systems to safely operate in the NAS. To accomplish this task, the Project will conduct a series of Human-in-the-Loop and Flight Test activities that integrate key concepts, technologies and/or procedures in a relevant air traffic environment. Each of the integrated events will build on the technical achievements, fidelity and complexity of the previous tests and technical simulations, resulting in research findings that support the development of regulations governing the access of UAS into the NAS.

interoperability↗

Integration of software tools for integrative modeling of biomolecular systems

Integrative modeling computes a model based on varied types of input information, be it from experiments or prior models. Often, a type of input information will be best handled by a specific modeling software package. In such a case, we desire to integrate our integrative modeling software package, Integrative Modeling Platform (IMP), with software specialized to the computational demands of the modeling problem at hand. After several attempts, however, we have concluded that even in collaboration with the software's developers, integration is either impractical or impossible. The reasons for the intractability of integration include software incompatibilities, differing modeling logic, the costs of collaboration, and academic incentives. In the integrative modeling software ecosystem, several large modeling packages exist with often redundant tools. So we reason, therefore, that the other development groups have similarly concluded that the benefit of integration does not justify the cost. As a result, modelers are often restricted to the set of tools within a single software package. The inability to integrate tools from distinct software negatively impacts the quality of the models and the efficiency of the modeling. As the complexity of modeling problems grows, we seek to galvanize developers and modelers to consider the long-term benefit that software interoperability yields. In this article, we formulate a demonstrative set of software standards for implementing a model search using tools from independent software packages and discuss our efforts to integrate IMP and the crystallography suite Phenix within the Bayesian modeling framework.

59 BASIC BIOLOGICAL SCIENCES↗

Power Electronic Development Challenges for High Power Density Integrated Electric Drive Applications

The ever-increasing demand for compact, efficient, and high-performance traction drive systems for transportation applications has accelerated the development of integrated electric drives. In these systems, the electric machine and inverter are integrated within a single housing, offering significant advantages in electrical performance, volume, weight, cost, and overall system efficiency. Despite these benefits, such high levels of integration introduce a new set of challenges, particularly in power electronic design and component selection. This article presents an in-depth investigation of a highly integrated electric drive architecture with an internal stator-mounted inverter, highlighting key design considerations and trade-offs aimed exclusively at maximizing system power density.Based on a comprehensive review of the literature, the power density of a voltage-source-inverter-driven electric drive is primarily governed by the volumetric contributions of the power modules, heat sinks, and DC-link capacitors. Accordingly, this work focuses on the optimization of these three critical components to enhance the inverter's overall power density. The proposed design achieves a power density of 100 kW/L, demonstrating the effectiveness of the presented approach for next-generation integrated electric drive systems.

33 ADVANCED PROPULSION SYSTEMS↗

Mutations in the Pectin Methyltransferase QUASIMODO2 Influence Cellulose Biosynthesis and Wall Integrity in Arabidopsis

Abstract Pectins are abundant in the cell walls of dicotyledonous plants, but how they interact with other wall polymers and influence wall integrity and cell growth has remained mysterious. Here, we verified that QUASIMODO2 (QUA2) is a pectin methyltransferase and determined that QUA2 is required for normal pectin biosynthesis. To gain further insight into how pectin affects wall assembly and integrity maintenance, we investigated cellulose biosynthesis, cellulose organization, cortical microtubules, and wall integrity signaling in two mutant alleles of Arabidopsis (Arabidopsis thaliana) QUA2, qua2 and tsd2. In both mutants, crystalline cellulose content is reduced, cellulose synthase particles move more slowly, and cellulose organization is aberrant. NMR analysis shows higher mobility of cellulose and matrix polysaccharides in the mutants. Microtubules in mutant hypocotyls have aberrant organization and depolymerize more readily upon treatment with oryzalin or external force. The expression of genes related to wall integrity, wall biosynthesis, and microtubule stability is dysregulated in both mutants. These data provide insights into how homogalacturonan is methylesterified upon its synthesis, the mechanisms by which pectin functionally interacts with cellulose, and how these interactions are translated into intracellular regulation to maintain the structural integrity of the cell wall during plant growth and development.

Biochemistry & Molecular Biology↗

“SLIMPLECTIC” INTEGRATORS: VARIATIONAL INTEGRATORS FOR GENERAL NONCONSERVATIVE SYSTEMS

Symplectic integrators are widely used for long-term integration of conservative astrophysical problems due to their ability to preserve the constants of motion; however, they cannot in general be applied in the presence of nonconservative interactions. In this Letter, we develop the “slimplectic” integrator, a new type of numerical integrator that shares many of the benefits of traditional symplectic integrators yet is applicable to general nonconservative systems. We utilize a fixed-time-step variational integrator formalism applied to the principle of stationary nonconservative action developed in Galley et al. As a result, the generalized momenta and energy (Noether current) evolutions are well-tracked. We discuss several example systems, including damped harmonic oscillators, Poynting–Robertson drag, and gravitational radiation reaction, by utilizing our new publicly available code to demonstrate the slimplectic integrator algorithm. Slimplectic integrators are well-suited for integrations of systems where nonconservative effects play an important role in the long-term dynamical evolution. As such they are particularly appropriate for cosmological or celestial N-body dynamics problems where nonconservative interactions, e.g., gas interactions or dissipative tides, can play an important role.

79 ASTRONOMY AND ASTROPHYSICS↗

Vehicle Integrated Performance Analysis, the VIPA Experience: Reconnecting with Technical Integration

Today's NASA is facing significant challenges and changes. The Exploration initiative indicates a large increase in projects with limited increase in budget. The Columbia report has criticized NASA for its lack of insight and technical integration impacting its ability to provide safety. The Aldridge report is advocating NASA find new ways of doing business. Very early in the Space Launch Initiative (SLI) program a small team of engineers at MSFC were asked to propose a process for performing a system level assessment of a launch vehicle. The request was aimed primarily at providing insight and making NASA a "smart buyer." Out of this effort the VIPA team was created. The difference between the VIPA effort and many integration attempts is that VIPA focuses on using experienced people from various disciplines and a process which focuses them on a technically integrated assessment. Most previous attempts have focused on developing an all encompassing software tool. In addition, VIPA anchored its process formulation in the experience of its members and in early developmental Space Shuttle experience. The primary reference for this is NASA-TP-2001-210092, "Launch Vehicle Design Process: Characterization, Technical Integration, and Lessons Learned," and discussions with its authors. The foundations of VIPA's process are described. The VIPA team also recognized the need to drive detailed analysis earlier in the design process. Analyses and techniques typically done in later design phases, are brought forward using improved computing technology. The intent is to allow the identification of significant sensitivities, trades, and design issues much earlier in the program. This process is driven by the T-model for Technical Integration described in the aforementioned reference. VIPA's approach to performing system level technical integration is discussed in detail. Proposed definitions are offered to clarify this discussion and the general systems integration dialog. VIPA's capabilities and process can now be used to significantly enhance the development and monitoring of realizable project requirements. This is done through the use of VIPA's V-model. Starting with a given concept, VIPA's assessment validates the concept's stated performance, identifies significant issues either with the concept or the requirements, and then re-integrates these issues to determine impacts. This process is discussed along with a description of how it may be integrated into a program's insight and review process. The VIPA process has been employed successfully on several projects including SLI, Orbital Space Plane (OSP), and several heavy lift concepts for Exploration. It has also been proposed for use on the Jupiter Icy Moon (JIMO) spacecraft. The VIPA process has gained favor with both engineering and project organizations for being responsive and insightful. Selected results from these assessments will be presented.

McGhee, David S.↗

Integration of Storage in the DC Link of a Full Converter-Based Distributed Wind Turbine

Energy storage is known to support the dispatchability of variable renewable resources. In this paper, we model a battery energy storage system (BESS) integrated with the DC link of a Type IV full converter-based wind turbine and the necessary controls to achieve efficient dispatch. To support the validation of control methodologies, we build a detailed model of a Type IV research wind turbine at the National Renewable Energy Laboratory (NREL), the Controls Advanced Research Turbine (CART 3), and we integrated a lithium-ion BESS model in grid-following mode into the model. The simulation results illustrate the sizing and control of the DC link-integrated BESS for a given variable wind resource and varying dispatch strategies (i.e., under constant, uncertain, and ramping wind scenarios). The integrated storage can smooth variabilities in distributed wind output, hedge against uncertainties, provide the ramping capability, as well as support stability under voltage and frequency transients. All of these have been illustrated in MATLAB/Simulink.

DC-link voltage↗

BASIN-3D: A brokering framework to integrate diverse environmental data

Diverse observational and simulation datasets are needed to understand and predict complex ecosystem behavior over seasonal to decadal and century time-scales. Integration of these datasets poses a major barrier towards advancing environmental science, particularly due to differences in the structure and formats of data provided by various sources. Here, we describe BASIN-3D (Broker for Assimilation, Synthesis and Integration of eNvironmental Diverse, Distributed Datasets), a data integration framework designed to dynamically retrieve and transform heterogeneous data from different sources into a common format to provide an integrated view. BASIN-3D enables users to adopt a standardized approach for data retrieval and avoid customizations for the data type or source. We demonstrate the value of BASIN-3D with two use cases that require integration of data from regional to watershed spatial scales. The first application uses the BASIN-3D Python library to integrate time-series hydrological and meteorological data to provide standardized inputs to analytical and machine learning codes in order to predict the impacts of hydrological disturbances on large river corridors of the United States. The second application uses the BASIN-3D Django framework to integrate diverse time-series data in a mountainous watershed in East River, Colorado, United States to enable scientific researchers to explore and download data through an interactive web portal. Thus, BASIN-3D can be used to support data integration for both web-based tools, as well as data analytics using Python scripting and extensions like Jupyter notebooks. The framework is expected to be transferable to and useful for many other field and modeling studies.

Varadharajan, C↗

Looking under the hood: A comparison of techno-economic assumptions across national and global integrated assessment models

Integrated assessment models are extensively used in the analysis of climate change mitigation and are informing national decision makers as well as contribute to international assessments such as those of the Intergovernmental Panel on Climate Change. This paper conducts a comprehensive review of techno-economic assumptions in the electricity sector among sixteen different global and national integrated assessment models. Particular focus is given to six major economies in the world: Brazil, China, the EU, India, Japan and the US. The comparison reveals that techno-economic characteristics are quite different across integrated assessment models, both for the base year and future years. It is, however, important to recognize that techno-economic assessments from the literature exhibit an equally large range of parameters as the integrated assessment models reviewed. Beyond numerical differences, the representation of technologies also differs among models which needs to be taken into account when comparing numerical parameters. While desirable from a first principles perspective and often called for, it seems difficult to fully harmonize techno-economic parameters across a broader range of models due to structural differences in the representation of technology. Therefore, in the future making techno-economic parameters available together with of the technology representation as well as the exact definitions of the parameters should become the standard approach as it allows an open discussion of appropriate assumptions.

Krey, Volker↗

NGEE Arctic Integrated Modeling (IM3): Improved snow-vegetation interaction

This data product represents the integration of new code capability for arctic tundra snow-vegetation-terrain interactions into the Energy Exascale Earth System Model (E3SM), through the E3SM Land Model (ELM) component. This code integration is the result of collaborative effort between the NGEE Arctic project and the E3SM project. The NGEE Arctic project developed a total of six Integrated Modeling (IM) modules informed by observations and experiments. New ELM capability represented by this data product (IM3) falls into three categories: 1) Downscaling from gridcell to topographic unit level when working through the existing coupler bypass code. 2) Four new parameters (taper, stocking, bendresist, and vegshape) have been added to ELM to allow for flexible definition of snow-vegetation interactions. 3) Vegshape and bendresist parameters are used to calculate the fraction of leaf area and/or stem area buried by snow for a given snow depth. This data record consists of a single document (pdf format) that describes the theoretical basis for the snow-vegetation-terrain interactions added to ELM, and describes the modifications made to the ELM code. The Methods section of this metadata record includes a link to the public E3SM code repository where the exact code modifications as integrated in E3SM can be accessed. The Next-Generation Ecosystem Experiments: Arctic (NGEE Arctic), was a research effort to reduce uncertainty in Earth System Models by developing a predictive understanding of carbon-rich Arctic ecosystems and feedbacks to climate. NGEE Arctic was supported by the Department of Energy's Office of Biological and Environmental Research. The NGEE Arctic project had two field research sites: 1) located within the Arctic polygonal tundra coastal region on the Barrow Environmental Observatory (BEO) and the North Slope near Utqiagvik (Barrow), Alaska and 2) multiple areas on the discontinuous permafrost region of the Seward Peninsula north of Nome, Alaska. Through observations, experiments, and synthesis with existing datasets, NGEE Arctic provided an enhanced knowledge base for multi-scale modeling and contributed to improved process representation at global pan-Arctic scales within the Department of Energy's Earth system Model (the Energy Exascale Earth System Model, or E3SM), and specifically within the E3SM Land Model component (ELM).

Thornton, Peter E [ORNL] (ORCID:0000000247595158)↗

Pipeline for Integrated Projects in Energy Systems (PIPES): A Tool for Integrated System Planning [Slides]

The Pipeline for Integrated Projects in Energy Systems (PIPES) is a comprehensive project, data, and workflow management tool designed for integrated modeling teams. PIPES facilitates the management of data requirements, tasks, and progress tracking, serving as a higher-level integration layer that works across various data and modeling software. This tool integrates models, data, and tools to perform large-scale, integrated analysis work at scale. PIPES is designed to streamline integrated modeling projects, enhance collaboration, and ensure the quality and efficiency of data management and workflow processes. This presentation introduces PIPES a multi-model tool for integrated system planning; it describes the underlying architecture, deep dives into common user workflows, and outlines the upcoming development roadmap beyond its current alpha state.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

Deletion of the Clostridium thermocellum recA gene reveals that it is required for thermophilic plasmid replication but not plasmid integration at homologous DNA sequences

Abstract A limitation to the engineering of cellulolytic thermophiles is the availability of functional, thermostable (≥ 60 °C) replicating plasmid vectors for rapid expression and testing of genes that provide improved or novel fuel molecule production pathways. A series of plasmid vectors for genetic manipulation of the cellulolytic thermophile Caldicellulosiruptor bescii has recently been extended to Clostridium thermocellum, another cellulolytic thermophile that very efficiently solubilizes plant biomass and produces ethanol. While the C. bescii pBAS2 replicon on these plasmids is thermostable, the use of homologous promoters, signal sequences and genes led to undesired integration into the bacterial chromosome, a result also observed with less thermostable replicating vectors. In an attempt to overcome undesired plasmid integration in C. thermocellum, a deletion of recA was constructed. As expected, C. thermocellum ∆recA showed impaired growth in chemically defined medium and an increased susceptibility to UV damage. Interestingly, we also found that recA is required for replication of the C. bescii thermophilic plasmid pBAS2 in C. thermocellum, but it is not required for replication of plasmid pNW33N. In addition, the C. thermocellum recA mutant retained the ability to integrate homologous DNA into the C. thermocellum chromosome. These data indicate that recA can be required for replication of certain plasmids, and that a recA-independent mechanism exists for the integration of homologous DNA into the C. thermocellum chromosome. Understanding thermophilic plasmid replication is not only important for engineering of these cellulolytic thermophiles, but also for developing genetic systems in similar new potentially useful non-model organisms.

59 BASIC BIOLOGICAL SCIENCES↗

Solid-State Transformer and Hybrid Transformer With Integrated Energy Storage in Active Distribution Grids: Technical and Economic Comparison, Dispatch, and Control

Solid-state transformer (SST) and hybrid transformer (HT) are promising alternatives to the line-frequency transformer (LFT) in smart grids. The SST features medium-frequency isolation, full controllability for voltage regulation, reactive power compensation, and the capability of battery energy storage system (BESS) integration with multiport configuration. The HT has a partially-rated converter for fractional controllability and can integrate a small BESS. Fast grid-edge voltage fluctuations from increased solar photovoltaic (PV) and electric vehicle (EV) penetration are difficult to manage for mechanical load tap changers. Hence, along with the trend towards more BESS in the grid, the controllability and the storage integration capability of the SST and HT are of strong interest. However, a review of literature shows existing SST and HT research is mostly at converter level, while system-level assessments are scarce. Assessing technical and economic impacts is critical to understanding the benefits and role of the SST and HT to guide future research, which is presented for the first time in this article. Experimental results from medium-voltage (MV) SST and MV HT prototypes are shown to confirm equipment-level feasibility, where the voltage controllability waveforms of a MV HT prototype are reported for the first time. Comparative simulations are performed on a modified IEEE 34-bus system. Here, a grid-model-less decentralized grid-edge voltage control method and a day-ahead BESS dispatch method are proposed for the SST and HT. The simulations show that the SST and HT with integrated storage can host more PV, achieve peak shaving, mitigate voltage fluctuation and reverse power flow, and support energy arbitrage for operational cost reduction, as compared to the LFT. Moreover, comprehensive analyses of net present value (NPV) and internal rate of return (IRR) are performed under different installed PV capacities, HT’s partial converter ratings, and BESS capacities. Sensitivities to future cost reductions of the PV and BESS are studied. Although the NPV and IRR are currently negative, 60% capital cost reduction or 150% revenue increase will make the SST and HT economically viable in the use case studied.

14 SOLAR ENERGY↗

Fishnet four-point integrals: integrable representations and thermodynamic limits

In this work, we consider four-point integrals arising in the planar limit of the conformal “fishnet” theory in four dimensions. They define a two-parameter family of higher-loop Feynman integrals, which extend the series of ladder integrals and were argued, based on integrability and analyticity, to admit matrix-model-like integral and determinantal representations. In this paper, we prove the equivalence of all these representations using exact summation and integration techniques. We then analyze the large-order behaviour, corresponding to the thermodynamic limit of a large fishnet graph. The saddle-point equations are found to match known two-cut singular equations arising in matrix models, enabling us to obtain a concise parametric expression for the free-energy density in terms of complete elliptic integrals. Interestingly, the latter depends non-trivially on the fishnet aspect ratio and differs from a scaling formula due to Zamolodchikov for large periodic fishnets, suggesting a strong sensitivity to the boundary conditions. We also find an intriguing connection between the saddle-point equation and the equation describing the Frolov-Tseytlin spinning string in AdS 3 × S 1 , in a generalized scaling combining the thermodynamic and short-distance limits.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Multiple Critical Unresolved Region Integral Experiment (MCURIE): A Proposed Integral Critical Experimental Framework for Unresolved Region and Intermediate Energies

The Critical Unresolved Region Integral Experiment (CURIE) critical experiment was performed at the National Criticality Experiments Research Center (NCERC) at the Device Assembly Facility (DAF) at the Nevada Nuclear Security Sites (NNSS) in 2020. The objective of CURIE was to improve the quality of integral nuclear data in the uranium-235 ( 235 U) unresolved resonance region (URR) by performing benchmark integral experiments that were sensitive to the URR energy ranges. The CURIE experiment was evaluated for the International Criticality Safety Benchmark Evaluation Project (ICSBEP) handbook and the benchmark evaluation was accepted in 2022. The URR is a region within the intermediate neutron energy range (the intermediate energy ranges from 0.7 eV to 100 keV). The observed resonance structure in neutron cross sections is due to discrete energy levels in the nucleus and are characterized by resonance parameters. In the URR region, the resonance parameters are only partially resolved as the resolution of the experiment techniques becomes comparable to the average width of the resonances themselves, and the resonances are so close to one another that the structure cannot be determined empirically. The ENDF/B-VIII.0 and JEFF-3.3 nuclear data libraries define the URR as beginning at 2.25 keV and continuing until 25 keV. There are minimal intermediate neutron energy benchmarks available in the ICSBEP benchmark handbook, and aside from CURIE there are none that are highly sensitive in the URR energy region. There is a current need for additional experiments sensitive to the URR energy region. There is a new proposed subgroup for the Organization for Economic Co-operation and Development and Nuclear Energy Agency (OECD NEA) Working Party on International Nuclear Data Evaluation Cooperation (WPEC), so any new models or information will need experimental validation and testing. The NEA Working Party on Nuclear Criticality Safety (WPNCS) recent experimental needs and priority list includes intermediate energy 235 U and 238 U experiments, as does the recent Integral Experiments to Address Nuclear Criticality Safety Needs Meeting (May 2023). A variant on the original CURIE experiment called the Multiple Critical Unresolved Region Integral Experiment (MCURIE) is proposed to provide further investigation of the intermediate and URR energy region for uranium. MCURIE will utilize existing fuels at NCERC but use alternative moderators and reflectors to modify the neutron absorption, scattering, and fission spectra of the experiments, allowing for precise targeting of nuclear data sensitivities. The overall goal of MCURIE is to develop a framework for designing and performing integral benchmark experiments with high sensitivities in the intermediate and URR energy regions for nuclear data validation.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

New candidates for regulated gene integrity revealed through precise mapping of integrative genetic elements

Abstract Integrative genetic elements (IGEs) are mobile multigene DNA units that integrate into and excise from host bacterial genomes. Each IGE usually targets a specific site within a conserved host gene, integrating in a manner that preserves target gene function. However, a small number of bacterial genes are known to be inactivated upon IGE integration and reactivated upon excision, regulating phenotypes of virulence, mutation rate, and terminal differentiation in multicellular bacteria. The list of regulated gene integrity (RGI) cases has been slow-growing because IGEs have been challenging to precisely and comprehensively locate in genomes. We present software (TIGER) that maps IGEs with unprecedented precision and without attB site bias. TIGER uses a comparative genomic, ping-pong BLAST approach, based on the principle that the IGE integration module (i.e. its int-attP region) is cohesive. The resultant IGEs from 2168 genomes, along with integrase phylogenetic analysis and gene inactivation tests, revealed 19 new cases of genes whose integrity is regulated by IGEs (including dut, eccCa1, gntT, hrpB, merA, ompN, prkA, tqsA, traG, yifB, yfaT and ynfE), as well as recovering previously known cases (in sigK, spsM, comK, mlrA and hlb genes). It also recovered known clades of site-promiscuous integrases and identified possible new ones.

59 BASIC BIOLOGICAL SCIENCES↗