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At least 1,657 records · Page 92

Controlling colloidal crystals via morphing energy landscapes and reinforcement learning

We report a feedback control method to remove grain boundaries and produce circular shaped colloidal crystals using morphing energy landscapes and reinforcement learning–based policies. We demonstrate this approach in optical microscopy and computer simulation experiments for colloidal particles in ac electric fields. First, we discover how tunable energy landscape shapes and orientations enhance grain boundary motion and crystal morphology relaxation. Next, reinforcement learning is used to develop an optimized control policy to actuate morphing energy landscapes to produce defect-free crystals orders of magnitude faster than natural relaxation times. Morphing energy landscapes mechanistically enable rapid crystal repair via anisotropic stresses to control defect and shape relaxation without melting. This method is scalable for up to at least N = 10 3 particles with mean process times scaling as N 0.5 . Further scalability is possible by controlling parallel local energy landscapes (e.g., periodic landscapes) to generate large-scale global defect-free hierarchical structures.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Rich Dynamics of a General Producer–Grazer Interaction Model under Shared Multiple Resource Limitations

Organism growth is often determined by multiple resources interdependently. However, growth models based on the Droop cell quota framework have historically been built using threshold formulations, which means they intrinsically involve single-resource limitations. In addition, it is a daunting task to study the global dynamics of these models mathematically, since they employ minimum functions that are non-smooth (not differentiable). To provide an approach to encompass interactions of multiple resources, we propose a multiple-resource limitation growth function based on the Droop cell quota concept and incorporate it into an existing producer–grazer model. The formulation of the producer’s growth rate is based on cell growth process time-tracking, while the grazer’s growth rate is constructed based on optimal limiting nutrient allocation in cell transcription and translation phases. We show that the proposed model captures a wide range of experimental observations, such as the paradox of enrichment, the paradox of energy enrichment, and the paradox of nutrient enrichment. Together, our proposed formulation and the existing threshold formulation provide bounds on the expected growth of an organism. Moreover, the proposed model is mathematically more tractable, since it does not use the minimum functions as in other stoichiometric models.

59 BASIC BIOLOGICAL SCIENCES↗

An algorithm for a general class of routing problems derived from Huygens' principle

If a set of N points or nodes with a nonnegative cost associated with each ordered pair is known, it is desired to find a path from one given node to another given node which minimizes the cost sum. An algorithm is presented which yields a global minimum solution after at most N - 1 iterations or on a typical large third-generation computer, after 1 hour of computation time for a 10,000-node problem. The rapid-access data storage capacity demanded by the algorithm is approximately 3N words for costs read in from slow-access storage or 2N words for calculable costs. The time-storage requirements of the algorithm known to the authors. When the problem is viewed as a discretized optimal control problem, after N-1 iterations, an optimal control or node transition is established for each of the N nodes or states; thus, the algorithm can be applied to situations were there may be errors in the control that necessitate a closed loop control that necessitate a closed loop control philosophy.

Avis, L. M.↗

Giovanni: The Bridge between Data and Science

NASA Giovanni (Goddard Interactive Online Visualization ANd aNalysis Infrastructure) is a web-based remote sensing and model data visualization and analysis system developed by the Goddard Earth Sciences Data and Information Services Center (GES DISC). This web-based tool facilitates data discovery, exploration and analysis of large amount of global and regional data sets, covering atmospheric dynamics, atmospheric chemistry, hydrology, oceanographic, and land surface. Data analysis functions include Lat-Lon map, time series, scatter plot, correlation map, difference, cross-section, vertical profile, and animation etc. Visualization options enable comparisons of multiple variables and easier refinement. Recently, new features have been developed, such as interactive scatter plots and maps. The performance is also being improved, in some cases by an order of magnitude for certain analysis functions with optimized software. We are working toward merging current Giovanni portals into a single omnibus portal with all variables in one (virtual) location to help users find a variable easily and enhance the intercomparison capability

Shen, Suhung↗

A 3-Channel Algorithm for Retrieving Spatially and Temporally Continuous Cloud Properties Across Different Geostationary Satellite Imagers

Cloud property retrieval algorithms for passive satellite imagers are generally designed to take advantage of all the useful spectral information available for a particular satellite. This strategy optimizes accuracy and reduces misidentification and retrieval biases, particularly for modern satellites with many spectral channels. However, the application of dissimilar algorithms tailored for different satellite sensor scan present a problem within the climate data record (CDR). Algorithm inconsistencies can introduce artificial trends in the CDR that are tied to instrument changes rather than physical changes, especially when older satellites with limited spectral information are included. The NASA CERES (Clouds and the Earth’s Radiant Energy System) data record provides global cloud property retrievals across 23 years and more than 25 satellites. With the goal of producing a spatially and temporally continuous record of cloud properties, the CERES cloud working group has developed algorithms that use only 3 channels that are common to most geostationary satellite imagers: 0.65, 3.9, and 10.8 μm.

Sarah Bedka↗

Linear optimization - A case study in performance analysis

The paper deals with the performance of two parallel variants of the simplex algorithm on a message-passing system. First, the simplex algorithm is reviewed, two possible parallelizations of the algorithm are discussed, and results of benchmark speedups of the alternatives are presented. Between column and row partitionings, the row partitioning method is found to be generally superior, while the column partitioning method is more efficient when the number of rows is small, and the number of columns is much greater that the number of rows. Various performance analysis tools are then applied to examine the reasons for relative performance differences, and communication idle time due to global minimization and load imbalances is noted as the main factor in execution slowdown.

Stunkel, Craig B.↗

Benchmarking image processing techniques for porosity measurement in polymer additive manufacturing: Review and experimental analysis

An image processing workflow is proposed for porosity measurement in polymer additive manufacturing. Various techniques, including global and local thresholding, region growing, and K-means clustering, were applied to microscopic images of carbon fiber reinforced acrylonitrile butadiene styrene (CF-ABS) and benchmarked for their ability to accurately measure porosity. Global methods included Otsu, minimum error, iterative, and entropy-based thresholding, while local methods included Niblack, Bernsen, Sauvola, and Bradley-Roth algorithms. Artificial uneven illumination was introduced to test local adaptive thresholds. Results showed significant differences in porosity values across methods. Otsu, region growing, and K-means clustering excelled under uniform illumination, while Sauvola and Bradley-Roth performed better with uneven illumination. Comparison with X-ray computed tomography (XCT) revealed slightly lower porosity values (2.55 %) than optimized methods (2.73–2.79 %) due to XCT's lower resolution excluding smaller pores. While XCT offers finer pore detection, it limits sample volume and underestimates porosity due to spatial variation. Validation using artificial grayscale images with 5 % porosity confirmed that Otsu, Bradley-Roth, region growing, and Sauvola algorithms produced accurate results. Although tested on a single material system, these methods can be adapted to others with optimization. In conclusion, given XCT's high computational and time costs, this study highlights suitable image processing techniques as cost-effective alternatives for porosity analysis in polymer composites.

Additive manufacturing↗

Evolution and engineering of pathways for aromatic O -demethylation in Pseudomonas putida KT2440

In this study, biological conversion of lignin from biomass offers a promising strategy for sustainable production of fuels and chemicals. However, aromatic compounds derived from lignin commonly contain methoxy groups, and O-demethylation of these substrates is often a rate-limiting reaction that influences catabolic efficiency. Several enzyme families catalyze aromatic O-demethylation, but they are rarely compared in vivo to determine an optimal biocatalytic strategy. Here, two pathways for aromatic O-demethylation were compared in Pseudomonas putida KT2440. The native Rieske non-heme iron monooxygenase (VanAB) and, separately, a heterologous tetrahydrofolate-dependent demethylase (LigM) were constitutively expressed in P. putida, and the strains were optimized via adaptive laboratory evolution (ALE) with vanillate as a model substrate. All evolved strains displayed improved growth phenotypes, with the evolved strains harboring the native VanAB pathway exhibiting growth rates ~1.8x faster than those harboring the heterologous LigM pathway. Enzyme kinetics and transcriptomics studies investigated the contribution of selected mutations toward enhanced utilization of vanillate. The VanAB-overexpressing strains contained the most impactful mutations, including those in VanB, the reductase for vanillate O-demethylase, PP_3494, a global regulator of vanillate catabolism, and fghA, involved in formaldehyde detoxification. These three mutations were combined into a single strain, which exhibited approximately 5x faster vanillate consumption than the wild-type strain in the first 8 h of cultivation. Overall, this study illuminates the details of vanillate catabolism in the context of two distinct enzymatic mechanisms, yielding a platform strain for efficient O-demethylation of lignin-related aromatic compounds to value-added products.

09 BIOMASS FUELS↗

Evidence-based target setting informs blue carbon strategies for nationally determined contributions

The magnitude and pace of global climate change demand ambitious and effective implementation of nationally determined contributions (NDCs). Nature-based solutions present an efficient approach to achieving mitigation, adaptation and resilience goals. Yet few nations have quantified the diverse benefits of nature-based solutions to evaluate and select ecosystem targets for their NDCs. Here we report on Belize’s pursuit of innovative, evidence-based target setting by accounting for multiple benefits of blue carbon strategies. Through quantification of carbon storage and sequestration and optimization of co-benefits, we explore time-bound targets and prioritize locations for mangrove protection and restoration. We find increases in carbon benefits with larger mangrove investments, while fisheries, tourism and coastal risk-reduction co-benefits grow initially and then plateau. We identify locations, currently lacking protected status, where prioritizing blue carbon strategies would provide the greatest delivery of co-benefits to communities. These findings informed Belize’s updated NDCs to include an additional 12,000 ha of mangrove protection and 4,000 ha of mangrove restoration, respectively, by 2030. Our study serves as an example for the more than 150 other countries that have the opportunity to enhance greenhouse gas sequestration and climate adaptation by incorporating blue carbon strategies that provide multiple societal benefits into their NDCs.

54 ENVIRONMENTAL SCIENCES↗

Enhancing quantum memory lifetime with measurement-free local error correction and reinforcement learning

Reliable quantum computation requires systematic identification and correction of errors that occur and accumulate in quantum hardware. To diagnose and correct such errors, standard quantum error-correcting protocols utilize global error information across the system obtained by mid-circuit readout of ancillary qubits. We investigate circuit-level error-correcting protocols that are measurement-free and based on local error information. Such a local error correction (LEC) circuit consists of faulty multi-qubit gates to perform both syndrome extraction and ancilla-controlled error removal. We develop and implement a reinforcement learning framework that takes a fixed set of faulty gates as inputs and outputs an optimized LEC circuit. To evaluate this approach, we quantitatively characterize an extension of logical qubit lifetime by a noisy LEC circuit. For the two-dimensional (2D) classical Ising model and four-dimensional toric code, our optimized LEC circuit performs better at extending a memory lifetime compared with a conventional LEC circuit based on Toom's rule in a subthreshold gate error regime. We further show that such circuits can be used to reduce the rate of mid-circuit readouts to preserve a 2D toric code memory. Lastly, we discuss the application of the LEC protocol on dissipative preparation of quantum states with topological phases.

74 ATOMIC AND MOLECULAR PHYSICS↗

US Department of Energy, Office of Science High Performance Computing Facility Operational Assessment 2021: Oak Ridge Leadership Computing Facility

Oak Ridge National Laboratory’s (ORNL’s) Leadership Computing Facility (OLCF) continues to surpass its operational target goals of supporting users; delivering fast, reliable computational ecosystems; creating innovative solutions for high-performance computing (HPC) needs; contributing to the community to build the next generation HPC workforce, and managing risks, safety, and security associated with operating some of the most powerful computers in the world. The results can be seen in the cutting-edge science conducted by users and the praise from the research community. Calendar year (CY) 2021 saw continued excellence in research supported by the OLCF’s leadership-class computing resources, including Summit (the nation’s most powerful supercomputer), the global scratch file system Alpine, the Scalable Protected Infrastructure (SPI), the Exploratory Visualization Environment for Research in Science and Technology (EVEREST), and the archival mass-storage resource High-Performance Storage System (HPSS). While maintaining access and exceptional user support for Summit, the OLCF continued to make progress on the installation and deployment of Frontier, which will be the nation’s first exascale system when it comes online at the start of CY 2023. Users have already begun running and optimizing scientific codes on Crusher, the OLCF test and development system equipped with Frontier’s architecture. Throughout the year, the OLCF maintained a strong culture of operational excellence, including risk management, workplace safety, and cybersecurity. The OLCF’s rigorous risk management strategy anticipated and mitigated risks, and at this time there are no high-priority operational risks. Similarly, ORNL and the OLCF were committed to operating under the US Department of Energy’s (DOE’s) safety regulations that ensure a safe workplace. Technical staff tracked and monitored existing threats and vulnerabilities within the OLCF while continually developing tools and practices to enhance operations without increasing the facility’s risk. CY 2021 was filled with outstanding results and accomplishments, including a very high rating from users on overall satisfaction for the eighth consecutive year; a tremendous number of node hours delivered to 1,671 researchers on Summit; and the successful delivery of the allocation split of roughly 60%, 20%, and 20% of core-hours offered for the Innovative and Novel Computational Impact on Theory and Experiment (INCITE), Advanced Scientific Computing Research Leadership Computing Challenge (ALCC), and Director’s Discretionary (DD) programs, respectively (Section 2). COVID-19 research remained a focus in 2021, and the ALCC and DD programs allocated over 1 million Summit hours to the COVID-19 High Performance Computing Consortium. These accomplishments, coupled with the high utilization rates (i.e., overall and capability usage), represent the fulfillment of the promise of leadership class machines: efficient facilitation of leadership-class computational applications.

97 MATHEMATICS AND COMPUTING↗

DGPS ground station integrity monitoring

This paper summarizes the development of a unique Differential Global Positioning System (DGPS) ground station integrity monitor which can offer improved availability over conventional code-differential monitoring systems. This monitoring technique, called code/carrier integrity monitoring (CCIM), uses the highly stable integrated Doppler measurement to smooth the relatively noisy code-phase measurements. The pseudorange correction is therefore comprised of the integrated Doppler measurement plus the CCIM offset. The design and operational results of a DGPS ground station integrity monitor are reported. A robust integrity monitor is realized which is optimized for applications such as the Special Category I (SCAT-I) defined in the RTCA Minimum Aviation System Performance Standards.

Skidmore, Trent A.↗

PLUM: Parallel Load Balancing for Unstructured Adaptive Meshes

Dynamic mesh adaption on unstructured grids is a powerful tool for computing large-scale problems that require grid modifications to efficiently resolve solution features. Unfortunately, an efficient parallel implementation is difficult to achieve, primarily due to the load imbalance created by the dynamically-changing nonuniform grid. To address this problem, we have developed PLUM, an automatic portable framework for performing adaptive large-scale numerical computations in a message-passing environment. First, we present an efficient parallel implementation of a tetrahedral mesh adaption scheme. Extremely promising parallel performance is achieved for various refinement and coarsening strategies on a realistic-sized domain. Next we describe PLUM, a novel method for dynamically balancing the processor workloads in adaptive grid computations. This research includes interfacing the parallel mesh adaption procedure based on actual flow solutions to a data remapping module, and incorporating an efficient parallel mesh repartitioner. A significant runtime improvement is achieved by observing that data movement for a refinement step should be performed after the edge-marking phase but before the actual subdivision. We also present optimal and heuristic remapping cost metrics that can accurately predict the total overhead for data redistribution. Several experiments are performed to verify the effectiveness of PLUM on sequences of dynamically adapted unstructured grids. Portability is demonstrated by presenting results on the two vastly different architectures of the SP2 and the Origin2OOO. Additionally, we evaluate the performance of five state-of-the-art partitioning algorithms that can be used within PLUM. It is shown that for certain classes of unsteady adaption, globally repartitioning the computational mesh produces higher quality results than diffusive repartitioning schemes. We also demonstrate that a coarse starting mesh produces high quality load balancing, at a fraction of the cost required a fine initial mesh. Results indicate that our parallel load balancing strategy will remain viable on large numbers of processors.

Oliker, Leonid↗

TOPEX/POSEIDON Mission Early Results

The joint U.S./France TOPEX/Poseidon satellite was launched on August 10, 1992. Orbiting at an altitude of 1336 km with an inclination of 66 degrees, the satellite has been measuring the global sea surface height using a radar altimeter system along the same tracks on Earth every 10 days since late September, 1992. The major goal of the mission is to make precise measurements of the height of the sea surface for the study of the dynamics of large-scale ocean circulation. Additionally, the data will be used for studying ocean tides and marine geophysics. The radar altimeter also measures wave height and wind speed. The mission is being conducted to optimize the sea surface height measurements for a minimum of three years. The primary objective of the first six months of the mission was to calibrate and validate the mission's measurements...

Christensen, Edward J.↗

Biopolymer Concrete

Cement production for concrete has been responsible for ~7–8% of global greenhouse gas (GHG) emissions, and nearly equally contribution for steel production processes (EPA, 2020). In order to achieve carbon neutrality by 2050, a novel solution has to be investigated. This project aims to develop fundamental mechanistic understanding and experimental characterization to create a 3D printable biopolymer concrete using plant-based polyurethane as an innovative and sustainable alternative for Portland cement concrete, with significantly low carbon footprint. Future construction will utilize the advances in digital additive manufacturing (3D printing) to produce optimal geometries with a minimum waste of materials. Understanding the polymerization process, factors impacting the composite rheology, and the structural behavior of this biopolymer concrete will enable us to engineer the next generation of concrete structures with low carbon footprint. This project aims to improve the nation’s ability to control Greenhouse Gas emission neutrality for the set goal of 2050 via introducing a structurally viable bio-based polymer concrete.

42 ENGINEERING↗

Application of global sensitivity equations in multidisciplinary aircraft synthesis

The present paper investigates the applicability of the Global Sensitivity Equation (GSE) method in the multidisciplinary synthesis of aeronautical vehicles. The GSE method provides an efficient approach for representing a large coupled system by smaller subsystems and accounts for the subsystem interactions by means of first-order behavior sensitivities. This approach was applied in an aircraft synthesis problem with performance constraints stemming from the disciplines of structures, aerodynamics, and flight mechanics. Approximation methods were considered in an attempt to reduce problem dimensionality and to improve the efficiency of the optimization process. The influence of efficient constraint representations, the choice of design variables, and design variable scaling on the conditioning of the system matrix was also investigated.

Hajela, P.↗

Is the Future Really in Algae?

Having just emerged from the warmest decade on record and watching as the oceans acidify, global resources peak, the world's population continues to climb, and nearly half of all known species face extinction by the end of the century. We stand on the threshold of one of the most important transition in human history-the transition from hunting-and-gathering our energy to cultivating sustainable, carbon-neutral, environmentally-friendly energy supplies. Can we "cultivate" enerm without competing with agriculture for land, freshwater, or fertilizer? Can we develop an "ecology of technology" that optimizes our use of limited resources? Is human activity compatible with improved conditions in the world's oceans? Will our ingenuity prevail in time to make a difference for our children and the children of all species? With support from NASA ARMD and the California Energy Commission, a group of dedicated scientists and engineers are working on a project called OMEGA (Offshore Membrane Enclosures for Growing Algae), to provide practical answers to these critical questions and to leave a legacy of hope for the oceans and for the future.

Trent, Jonathan↗

Design for Carbon Conversion Product Pathways with Nuclear Power Plant Integration (PCC)

Coal is a globally abundant resource that historically has been used for power generation via combustion. As the power industry replaces coal with cleaner methods of generation, energy rich coal could be used in other chemical and fuel applications. This study presents a coal utilization option in which coal combustion is replaced with a carbon-free nuclear power plant and the coal is upgraded to valuable products for a variety of markets. Coal is prepared for conversion first by the pyrolysis process, which will optimize solid, liquid, and gaseous products based on the market size and potential product value, maximizing the monetary value of coal. This process is designed using bituminous coal from the Appalachian region as a basis to provide a pathway to preserve or transition coal-related jobs and create new jobs associated with the clean energy transition. Process modeling will be used to determine each component’s sensitivities, costs, inputs, and outputs Advanced and light-water reactors are considerations to supply the heat, steam, and electricity to the process. This paper focuses on the technical and market analysis used to determine the optimal processes and product pathways for the carbon refinery. Product pathways are on activated carbon, formic acid synthesis, and methanol synthesis for further upgrading to marketable chemical and polymer products.

01 COAL, LIGNITE, AND PEAT↗