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At least 253 records · Page 14

Comparing Control Performance Between Simulation and Experiment using the Microreactor Automated Control System Testbed

In the advanced reactor domain, a flexible and scalable software/hardware infrastructure is crucial for integrating and validating various control technologies. This study used the Microreactor Automated Control System (MACS) hardware platform as a testbed. MACS was originally designed to mirror Idaho National Laboratory (INL)'s Microreactor Applications Research Validation and Evaluation (MARVEL), a 85-kW thermal fission microreactor. It features control drums for simulated reactivity control; lights that function as a surrogate reactor core, with the brightness being proportional to the reactor power; and light sensors that emulate neutron detectors. To transform MACS into a physical twin of MARVEL for evaluating control methods, the Control and Optimization Modular Modeling Application for Nuclear Deployment (COMMAND) software was employed. This software integrated the hardware with two models of the MARVEL core, based on Reactor Excursion and Leak Analysis Program (RELAP5-3D) and Monte Carlo N-Particle (MCNP) models. The study aimed to demonstrate the gap between control theory and actual practice—a gap that often necessitates empirical adjustments such as control gain retuning, filters, time discretization, and integrator anti-windup measures. Controllers were developed based on increasingly complex simulations without hardware, starting from the base MARVEL model and then introducing actuator saturation constraints and sensor noise. The final control strategy was then tested using MACS, and a comparative performance analysis was conducted.

46 - INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AN↗

Understanding Depolymerization and Repolymerization Toward Repurposing Polymer Waste Into Valuable Chemicals & Materials

The versatility of synthetic polymers has led to their continual and escalating production that has accompanied mismanagement at their end-of-life. Exploring and understanding complementary avenues to repurpose plastic waste beyond traditional mechanical recycling can unlock new opportunities in providing feedstock flexibility, securing supply chains, recovering valuable materials, and enabling new valorization paths. Chemical recycling allows for the return to monomers, tailored oligomers, and polymers, even from mixed states of post-consumer waste plastics. This review article summarizes our research team's efforts on elucidating key insights surrounding plastic depolymerization and repolymerization into valorized products. We revealed organocatalyst design rules lead to highly effective and selective deconstruction of condensation polymers. The intricacies of tailoring the reaction environment to produce products of specific lengths and desired functionalities transform low-value waste feedstocks into high-performance materials with embedded circularity. Other types of polymers, including polyolefins and polyakenamers, have also been designed and converted into valuable products. There remain opportunities for further developments such as low-energy and precision depolymerization, adoption of cutting-edge small molecule transformation to access functionalized polymer scaffolds typically inaccessible otherwise, as well as precision design and understanding through the aid of advanced tools.

Galan, Nick [ORNL]↗

Polymer connectivity governs electrophotocatalytic activity in the solid state

The reductive functionalization of inert substrates such as chloroarenes is a critical yet challenging transformation relevant to both environmental remediation and organic synthesis. Combining electricity and light is an emerging strategy to access the deeply reducing potentials required for single electron transfer to chloroarenes, yet this approach is limited by poor stability and mechanistic ambiguity. Here, in this work, we demonstrate heterogeneous electrophotocatalysis using redox-active rylene diimide polymers for the reduction of chloroarenes. We find that the electrophotocatalytic activity varies dramatically as a function of the rylene diimide and the redox-inactive polymer backbone. In particular, a flexible, non-conjugated perylenediimide polymer outperforms all other tested electrophotocatalysts. Transient absorption spectroscopy reveals that precomplexation between the doubly reduced perylenediimide and the haloarene substrate is key to productive catalysis. Overall, this work highlights heterogeneous electrophotocatalysis using insoluble redox-active organic materials and provides critical structure–property insights into solid-state electrophotocatalytic activity, informing the development of next-generation materials for sustainable synthesis.

electrocatalysis↗

VipariNama: RNA viral vectors to rapidly elucidate the relationship between gene expression and phenotype

Synthetic transcription factors have great promise as tools to help elucidate relationships between gene expression and phenotype by allowing tunable alterations of gene expression without genomic alterations of the loci being studied. However, the years-long timescales, high cost, and technical skill associated with plant transformation have limited their use. In this work, we developed a technology called VipariNama (ViN) in which vectors based on the tobacco rattle virus are used to rapidly deploy Cas9-based synthetic transcription factors and reprogram gene expression in planta. We demonstrate that ViN vectors can implement activation or repression of multiple genes systemically and persistently over several weeks in Nicotiana benthamiana, Arabidopsis (Arabidopsis thaliana), and tomato (Solanum lycopersicum). By exploring strategies including RNA scaffolding, viral vector ensembles, and viral engineering, we describe how the flexibility and efficacy of regulation can be improved. We also show how this transcriptional reprogramming can create predictable changes to metabolic phenotypes, such as gibberellin biosynthesis in N. benthamiana and anthocyanin accumulation in Arabidopsis, as well as developmental phenotypes, such as plant size in N. benthamiana, Arabidopsis, and tomato. These results demonstrate how ViN vector-based reprogramming of different aspects of gibberellin signaling can be used to engineer plant size in a range of plant species in a matter of weeks. In summary, ViN accelerates the timeline for generating phenotypes from over a year to just a few weeks, providing an attractive alternative to transgenesis for synthetic transcription factor-enabled hypothesis testing and crop engineering.

59 BASIC BIOLOGICAL SCIENCES↗

radkit v1.2

The radkit software suite (python) consists of three primary libraries: stark, trajan, and curie. The trajan library provides the tools to analyze and manipulate data from lidar and inertial measurement unit (IMU) devices as well as trajectories from algorithms such as simultaneous localization and mapping (SLAM). These components allow reading and writing standard data formats, performing rigid affine transformations, discretizing three-dimensional space, and visualizing data products. The curie library comprises a standard set of object-oriented tools for radiation data and analysis in the following modules: (1) listmode and binmode data classes with methods for manipulation, plotting, slicing and file IO; (2) radiological/nuclear source detection/identification analysis results; (3) source encounters of correlated analyses and (4) energy-dependent angular detector response functions. The stark package provides low-level tools that are leveraged by both curie and trajan. The tools are flexible for offline analysis as well as performant for real-time integrations. The radkit libraries have associated Robot Operating System packages for use in real-time and robotic systems.

Joshi, Tenzing↗

EvoProtGrad (Directed Evolution for Proteins with Gradients) [SWR-23-48]

A Python package for directed evolution on a protein sequence with gradient-based discrete Markov chain monte carlo (MCMC). Users are able to compose custom models that map sequence to function with pretrained models, including protein language models (PLMs), to guide and constrain search. Our package natively integrates with the HuggingFace platform and supports PLMs from transformers. Our MCMC sampler identifies promising amino acids to mutate via model gradients taken with respect to the input (i.e., sensitivity analysis). We allow users to compose their own custom target function for MCMC by leveraging the Product of Experts MCMC paradigm. Each model is an "expert" that contributes its own knowledge about the protein's fitness landscape to the overall target function. The sampler is designed to be more efficient and effective than brute force and random search while maintaining most of the generality and flexibility. Additional information can be found in the related publication: https://iopscience.iop.org/article/10.1088/2632-2153/accacd

Emami, Patrick↗

radkit base v1.6

The radkit (base) software suite (python) consists of three primary libraries: stark, trajan, and curie. The trajan library provides the tools to analyze and manipulate data from lidar and inertial measurement unit (IMU) devices, cameras, as well as trajectories from algorithms such as simultaneous localization and mapping (SLAM). These components allow reading and writing standard data formats, performing rigid affine transformations, discretizing three-dimensional space, and visualizing data products. The curie library comprises a standard set of object-oriented tools for radiation data and analysis in the following modules: (1) listmode and binmode data classes with methods for manipulation, plotting, slicing and file IO; (2) radiological/nuclear source detection/identification analysis results; (3) source encounters of correlated analyses and (4) energy-dependent angular detector response functions. The stark package provides low-level tools that are leveraged by both curie and trajan. The tools are flexible for offline analysis as well as performant for real-time integrations.

Salathe, Marco [Lawrence Berkeley National Laborat↗

Laboratory Directed Research and Development Program: FY 2023 Completed Projects Report

Oak Ridge National Laboratory (ORNL) is the US Department of Energy’s (DOE’s) largest multiprogram science, technology, and energy laboratory. It possesses distinctive capabilities in a variety of fields, such as neutron science, computing, advanced materials, and nuclear science and technology. Using these capabilities, ORNL conducts basic and applied research and development (R&D) to support DOE’s overarching mission “to ensure America’s security and prosperity by addressing its energy, environmental and nuclear challenges through transformative science and technology solutions.” As a national resource, ORNL also applies its capabilities and skills to the specific needs of other federal agencies and customers through the DOE Strategic Partnership Projects (SPP) Program. Information about the laboratory and its programs is available on the ORNL website. The Laboratory Directed Research and Development (LDRD) Program at ORNL operates under the authority of the DOE Order 413.2C, Laboratory Directed Research and Development, which establishes DOE’s requirements for the program while providing the laboratory director broad flexibility for program implementation. The LDRD Program funds are obtained through a charge to all laboratory programs. Although it represents a relatively small portion of the overall research budget, the LDRD Program plays an essential role in maintaining the laboratory’s ability to respond to national needs. The program allows ORNL to improve its distinctive capabilities and to enhance its ability to conduct cutting-edge R&D. This report provides an overview of the LDRD Program at ORNL in FY 2023 and contains summaries of all the LDRD research projects that concluded between October 1, 2022, and September 30, 2023.

99 GENERAL AND MISCELLANEOUS↗

Laboratory Directed Research and Development Program: FY 2024 Completed Projects Report

Oak Ridge National Laboratory (ORNL) is the US Department of Energy’s (DOE’s) largest multiprogram science, technology, and energy laboratory. It possesses distinctive capabilities in a variety of fields, such as neutron science, computing, advanced materials, and nuclear science and technology. Using these capabilities, ORNL conducts basic and applied research and development (R&D) to support DOE’s overarching mission “to ensure America’s security and prosperity by addressing its energy, environmental and nuclear challenges through transformative science and technology solutions.” As a national resource, ORNL also applies its capabilities and skills to the specific needs of other federal agencies and customers through the DOE Strategic Partnership Projects (SPP) Program. Information about the laboratory and its programs is available on the ORNL website. The Laboratory Directed Research and Development (LDRD) Program at ORNL operates under the authority of DOE Order 413.2C, Laboratory Directed Research and Development,3 which establishes DOE’s requirements for the program while providing the laboratory director broad flexibility for program implementation. The LDRD Program funds are obtained through a charge to all laboratory programs. Although it represents a relatively small portion of the overall research budget, the LDRD Program plays an essential role in maintaining the laboratory’s ability to respond to national needs. The program allows ORNL to improve its distinctive capabilities and to enhance its ability to conduct cutting-edge R&D. In accordance with the DOE order, R&D projects funded through the LDRD Program at ORNL support the goals of • maintaining the scientific and technical vitality of the laboratory; • enhancing the laboratory’s ability to address future DOE missions; • fostering creativity and stimulating exploration of forefront areas of science and technology; • serving as a proving ground for new concepts in R&D; and • supporting high-risk, potentially high-value R&D. This report provides an overview of the LDRD Program at ORNL in FY 2024 and contains summaries of all the LDRD research projects that concluded between October 1, 2023, and September 30, 2024.

99 GENERAL AND MISCELLANEOUS↗

Laboratory Directed Research and Development Program: FY 2021 Completed Projects

Oak Ridge National Laboratory (ORNL) is the US Department of Energy’s (DOE’s) largest multiprogram science, technology, and energy laboratory. It possesses distinctive capabilities in neutron science, computing, advanced materials, nuclear science and technology, and other fields. Using these capabilities, ORNL conducts basic and applied R&D to support DOE’s overarching mission “to ensure America’s security and prosperity by addressing its energy, environmental and nuclear challenges through transformative science and technology solutions.”1 As a national resource, ORNL also applies its capabilities and skills to specific needs of other federal agencies and customers through the DOE Strategic Partnership Projects (SPP) Program. Information about the laboratory and its programs is available on the ORNL website.2 The Laboratory Directed Research and Development (LDRD) Program at ORNL operates under the authority of the DOE Order 413.2C, “Laboratory Directed Research and Development,”3 which establishes DOE’s requirements for the program while providing the laboratory director broad flexibility for program implementation. The LDRD Program funds are obtained through a charge to all laboratory programs. Although it represents a relatively small portion of the overall research budget, the LDRD Program plays an essential role in maintaining the laboratory’s ability to respond to national needs. The program allows ORNL to improve its distinctive capabilities and to enhance its ability to conduct cutting-edge R&D. In accordance with the DOE order, R&D projects funded through the LDRD Program at ORNL support the following goals: (1) maintain the scientific and technical vitality of the laboratory; (2) enhance the laboratory’s ability to address future DOE missions; (3) foster creativity and stimulate exploration of forefront areas of science and technology; (4) serve as a proving ground for new concepts in R&D; and (5) support high-risk, potentially high-value R&D. This report provides an overview of the LDRD Program at ORNL in FY 2021 and contains summaries of all LDRD research projects that concluded between October 1, 2020, and September 30, 2021.

99 GENERAL AND MISCELLANEOUS↗

Integrated Magnetics for Multiport Inductive and Conductive Power Transfer Architecture for Electric Vehicles

This paper proposes a shared magnetic arrangement for an electric-vehicle charger that supports both conductive and inductive charging while preserving independent power control at the two ports. In the proposed implementation, the high-frequency transformer used for the conductive path and the resonant inductor required by the inductive path are realized in an integrated form. By combining the magnetic structure and primary-side converter hardware, the charger can deliver improved hardware utilization and higher power density without a corresponding increase in cost or implementation complexity. The paper describes the magnetic realization and presents finite-element and circuit-level simulation results to confirm minimal interaction between the two charging paths. The study demonstrates that the proposed charger is a viable option for flexible, high-power EV charging systems.

Mukherjee, Subho [ORNL] (ORCID:0009000672297925)↗

A techno-economic assessment framework for hydrogen energy storage toward multiple energy delivery pathways and grid services

Hydrogen energy storage (HES) transforms and stores electric energy from the grid into hydrogen, and supplements other energy storage and demand response resources in addressing challenges in renewable-intensive power systems. Understanding how to optimally utilize an HES system to maximize its economic benefits from stacked value streams is highly important to its development and deployment. Here, in this paper, we present a techno-economic assessment framework for an HES system considering three common energy delivery pathways and multiple grid and end-user services. Models are developed to capture the operational capability, flexibility, and constraints associated with hydrogen production, compression, storage, and utilization as well as different grid services in an economic assessment. To define the technically achievable benefits, an optimal dispatch formulation is proposed to maximize the economic benefits over a representative year with an hourly time step considering the trade-offs among different value streams. Representative case studies are designed and carried out to show how system configuration, energy delivery pathways, and grid services may affect economic benefits. It was found that value streams from bundling grid services account for up to 76% of the total benefits and are critical for an HES project to be financially viable.

25 ENERGY STORAGE↗

Persistent polyamorphism in the chiton tooth: From a new biomineral to inks for additive manufacturing

Engineering structures that bridge between elements with disparate mechanical properties are a significant challenge. Organisms reap synergy by creating complex shapes that are intricately graded. For instance, the wear-resistant cusp of the chiton radula tooth works in concert with progressively softer microarchitectural units as the mollusk grazes on and erodes rock. Herein, we focus on the stylus that connects the ultrahard and stiff tooth head to the flexible radula membrane. Using techniques that are especially suited to probe the rich chemistry of iron at high spatial resolution, in particular synchrotron Mössbauer and X-ray absorption spectroscopy, we find that the upper stylus of Cryptochiton stelleri is in fact a mineralized tissue. Remarkably, the inorganic phase is nano disperse santabarbaraite, an amorphous ferric hydroxyphosphate that has not been observed as a biomineral. The presence of two persistent polyamorphic phases, amorphous ferric phosphate and santabarbaraite, in close proximity, is a unique aspect that demonstrates the level of control over phase transformations in C. stelleri dentition. The stylus is a highly graded material in that its mineral content and mechanical properties vary by a factor of 3 to 8 over distances of a few hundred micrometers, seamlessly bridging between the soft radula and the hard tooth head. Furthermore, the use of amorphous phases that are low in iron and high in water content may be key to increasing the specific strength of the stylus. Finally, we show that we can distill these insights into design criteria for inks for additive manufacturing of highly tunable chitosan-based composites.

36 MATERIALS SCIENCE↗

Particle phase-state variability in the North Atlantic free troposphere during summertime is determined by atmospheric transport patterns and sources

Abstract. Free tropospheric aerosol particles have important but poorly constrained climate effects due to transformations of their physicochemical properties during long-range transport. In this study, we investigate the chemical composition and provide an overview of the phase states of individual particles that have undergone long-range transport over the North Atlantic Ocean in June and July 2014, 2015, and 2017 to the Observatory of Mount Pico (OMP) in the Azores. The OMP is an ideal site for studying long-range-transported free tropospheric particles because local emissions have a negligible influence and contributions from the boundary layer are rare. We used the FLEXible PARTicle Lagrangian particle dispersion model (FLEXPART) to determine the origins and transport trajectories of sampled air masses and found that most of them originated from North America and recirculated over the North Atlantic Ocean. The FLEXPART analysis showed that the sampled air masses were highly aged (average plume age >10 d). Size-resolved chemical compositions of individual particles were probed using computer-controlled scanning electron microscopy with an energy-dispersive X-ray spectrometer (CCSEM-EDX) and scanning transmission X-ray microscopy with near-edge X-ray absorption fine structure spectroscopy (STXM-NEXAFS). CCSEM-EDX results showed that the most abundant particle types were carbonaceous (∼ 29.9 % to 82.0 %), sea salt (∼ 0.3 % to 31.6 %), and sea salt with sulfate (∼ 2.4 % to 31.5 %). We used a tilted stage interfaced within an environmental scanning electron microscope (ESEM) to determine the phase states of individual submicron particles. We found that most particles (∼ 47 % to 99 %) were in the liquid state at the time of collection due to inorganic inclusions. Moreover, we also observed substantial fractions of solid and semisolid particles (∼ 0 % to 30 % and ∼ 1 % to 42 %, respectively) during different transport patterns and events, reflecting the particles' phase-state variability for different atmospheric transport events and sources. Combining phase state measurements with FLEXPART CO tracer analysis, we found that wildfire-influenced plumes can result in particles with a wide range of viscosities after long-range transport in the free troposphere. We also used temperature and RH values extracted from the Global Forecast System (GFS) along the FLEXPART-simulated path to predict the phase state of the particles during transport and found that neglecting internal mixing with inorganics would lead to an overestimation of the viscosity of free tropospheric particles. Our findings warrant future investigation aiming at the quantitative assessment of the influence of internal mixing on the phase states of the individual particles. This study also provides insights into the chemical composition and phase state of free tropospheric particles, which can help models to reduce uncertainties about the effects of ambient aerosol particles on climate.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Market mechanism to enable grid-aware dispatch of Aggregators in radial distribution networks

This paper presents a market-based optimization framework wherein Aggregators can compete for nodal capacity across a distribution feeder and guarantee that allocated flexible capacity cannot cause overloads or congestion. This mechanism, thus, allows Aggregators with allocated capacity to pursue a number of services at the whole-sale market level to maximize revenue of flexible resources. Based on Aggregator bids of capacity (MW) and network access price ($/MW), the distribution system operator (DSO) formulates an optimization problem that prioritizes capacity to the different Aggregators across the network while implicitly considering AC network constraints. This grid-aware allocation is obtained by incorporating a convex inner approximation into the optimization framework that prioritizes hosting capacity to different Aggregators. We adapt concepts from transmission-level capacity market clearing, utility demand charges, and Internet-like bandwidth allocation rules to distribution system operations by incorporating nodal voltage and transformer constraints into the optimization framework. Simulation based results on IEEE distribution networks showcase the effectiveness of the approach.

Nazir, Mohammad Nawaf↗

Strain‐Driven Mixed‐Phase Domain Architectures and Topological Transitions in Pb 1− x Sr x TiO 3 Thin Films

Abstract The potential for creating hierarchical domain structures, or mixtures of energetically degenerate phases with distinct patterns that can be modified continually, in ferroelectric thin films offers a pathway to control their mesoscale structure beyond lattice‐mismatch strain with a substrate. Here, it is demonstrated that varying the strontium content provides deterministic strain‐driven control of hierarchical domain structures in Pb 1− x Sr x TiO 3 solid‐solution thin films wherein two types, c / a and a 1 / a 2 , of nanodomains can coexist. Combining phase‐field simulations, epitaxial thin‐film growth, detailed structural, domain, and physical‐property characterization, it is observed that the system undergoes a gradual transformation (with increasing strontium content) from droplet‐like a 1 / a 2 domains in a c / a domain matrix, to a connected‐labyrinth geometry of c / a domains, to a disconnected labyrinth structure of the same, and, finally, to droplet‐like c / a domains in an a 1 / a 2 domain matrix. A relationship between the different mixed‐phase modulation patterns and its topological nature is established. Annealing the connected‐labyrinth structure leads to domain coarsening forming distinctive regions of parallel c / a and a 1 / a 2 domain stripes, offering additional design flexibility. Finally, it is found that the connected‐labyrinth domain patterns exhibit the highest dielectric permittivity.

Kavle, Pravin↗

Forecasting high-dimensional spatio-temporal systems from sparse measurements

This paper introduces a new neural network architecture designed to forecast high-dimensional spatio-temporal data using only sparse measurements. The architecture uses a two-stage end-to-end framework that combines neural ordinary differential equations (NODEs) with vision transformers. Initially, our approach models the underlying dynamics of complex systems within a low-dimensional space; and then it reconstructs the corresponding high-dimensional spatial fields. Many traditional methods involve decoding high-dimensional spatial fields before modeling the dynamics, while some other methods use an encoder to transition from high-dimensional observations to a latent space for dynamic modeling. In contrast, our approach directly uses sparse measurements to model the dynamics, bypassing the need for an encoder. This direct approach simplifies the modeling process, reduces computational complexity, and enhances the efficiency and scalability of the method for large datasets. We demonstrate the effectiveness of our framework through applications to various spatio-temporal systems, including fluid flows and global weather patterns. Although sparse measurements have limitations, our experiments reveal that they are sufficient to forecast system dynamics accurately over long time horizons. Our results also indicate that the performance of our proposed method remains robust across different sensor placement strategies, with further improvements as the number of sensors increases. This robustness underscores the flexibility of our architecture, particularly in real-world scenarios where sensor data is often sparse and unevenly distributed.

97 MATHEMATICS AND COMPUTING↗

Sequence-to-sequence neural networks for short-term electrical load forecasting in commercial office buildings

The U.S. power grid is transforming to become smarter, cleaner, and more effi- cient. This is leading to the addition of significant distributed variable renew- able generation. Due to the variable nature of renewable generation, the short- and long-term supply-demand imbalances are less predictable, and conventional approaches to mitigating the imbalance will not be efficient or cost-effective. To address this challenge, transactive control technologies have been proposed which balance energy generation and consumption with market activity and in- frastructural limitations. Transactive control requires the ability of individual end-use loads to express flexibility as a function of a transactive signal (e.g., price). Empirical gray- and black-box models have been widely used to express flexibility, and although these approaches are generally easy to construct and simple to use, they do not capture the non-linear behavior that some end-use loads represent . Machine learning approaches have been proposed to address this limitation. Although deep learning approaches for forecasting end-use loads have been explored, certain aspects of the application of deep models to load forecasting are not well understood. These aspects include how much training data is required, and how models should be structured and trained. To that end, this work explores how to approach applying deep recurrent neural networks to short-term electrical load forecasting with a case study of four commercial office buildings. We identify data requirements for training accurate models of whole building electricity use conditioned on outdoor temperature, provide insight into model hyperparameter sensitivity, and demonstrate how readily models can be generalized to unseen buildings.

Skomski, Elliott↗