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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 235 records · Page 13

Systematic Comparison of High-throughput Single-Cell and Single-Nucleus Transcriptomes during Cardiomyocyte Differentiation

A comprehensive reference map of all cell types in the human body is necessary for improving our understanding of fundamental biological processes and in diagnosing and treating disease. High-throughput single-cell RNA sequencing techniques have emerged as powerful tools to identify and characterize cell types in complex and heterogeneous tissues. However, extracting intact cells from tissues and organs is often technically challenging or impossible, for example in heart or brain tissue. Single-nucleus RNA sequencing provides an alternative way to obtain transcriptome profiles of such tissues. To systematically assess the differences between high-throughput single-cell and single-nuclei RNA-seq approaches, we compared Drop-seq and DroNc-seq, two microfluidic-based 3' RNA capture technologies that profile total cellular and nuclear RNA, respectively, during a time course experiment of human induced pluripotent stem cells (iPSCs) differentiating into cardiomyocytes. Clustering of timeseries transcriptomes from Drop-seq and DroNc-seq revealed six distinct cell types, five of which were found in both techniques. Furthermore, single-cell trajectories reconstructed from both techniques reproduced expected differentiation dynamics. We then applied DroNc-seq to postmortem heart tissue to test its performance on heterogeneous human tissue samples. Our data confirm that DroNcseq yields similar results to Drop-seq on matched samples and can be successfully used to generate reference maps for the human cell atlas.

59 BASIC BIOLOGICAL SCIENCES↗

Deep learning for electron and scanning probe microscopy: From materials design to atomic fabrication

Machine learning and artificial intelligence (ML/AI) are rapidly becoming an indispensable part of physics research, with applications ranging from theory and materials prediction to high-throughput data analysis. In parallel, the recent successes in applying ML/AI methods for autonomous systems from robotics through self-driving cars to organic and inorganic synthesis are generating enthusiasm for the potential of these techniques to enable automated and autonomous experiment in imaging. Here, we discuss recent progress in application of machine learning methods in scanning transmission electron microscopy and scanning probe microscopy, from applications such as data compression and exploratory data analysis to physics learning to atomic fabrication.

36 MATERIALS SCIENCE↗

Columnar-to-equiaxed transition in a laser scan for metal additive manufacturing

In laser powder bed fusion additive manufacturing (LPBFAM), different solidification conditions, e.g., thermal gradient and cooling rate, can be achieved by controlling the process parameters, such as laser power and laser speed. Tailoring the behaviour of the columnar to equiaxed transition (CET) of the printed alloy during fabrication can facilitate the production of highly customized microstructures. In this study, effective analytical solutions for both thermal conduction and solidification are employed to model solidifying melt pools. Microstructure textures and solidification conditions are evaluated for numerous combinations of laser power and laser speed under bead-on-plate conditions. This analytical-based high-throughput tool was demonstrated to select specific process parameters that lead to desired microstructures. Two selected process conditions were examined in detail by a highly parallelized microstructural solidification model to reveal both nucleation and grain growth. Both numerical solutions agree well with experiments that are performed based on bead-on-plate conditions, indicating that these numerical models aid evaluation of the nucleation parameters, providing insights for controlling CET during the LPBFAM processing.

Lang, Yuan↗

Methods and Experiences for Developing Abstractions for Data-intensive, Scientific Applications

Developing software for scientific applications that require the integration of diverse types of computing, instruments, and data present challenges that are distinct from commercial software. These applications require scale, and the need to integrate various programming and computational models with evolving and heterogeneous infrastructure. Pervasive and effective abstractions for distributed infrastructures are thus critical; however, the process of developing abstractions for scientific applications and infrastructures is not well understood. While theory-based approaches for system development are suited for well-defined, closed environments, they have severe limitations for designing abstractions for scientific systems and applications. The design science research (DSR) method provides the basis for designing practical systems that can handle real-world complexities at all levels. In contrast to theory-centric approaches, DSR emphasizes both practical relevance and knowledge creation by building and rigorously evaluating all artifacts. In this work, we show how DSR provides a well-defined framework for developing abstractions and middleware systems for distributed systems. Specifically, we address the critical problem of distributed resource management on heterogeneous infrastructure over a dynamic range of scales, a challenge that currently limits many scientific applications. We use the pilot-abstraction, a widely used resource management abstraction for high-performance, high throughput, big data, and streaming applications, as a case study for evaluating the DSR activities. For this purpose, we analyze the research process and artifacts produced during the design and evaluation of the pilot-abstraction. We find DSR provides a concise framework for iteratively designing and evaluating systems. Finally, we capture our experiences and formulate different lessons learned.

97 MATHEMATICS AND COMPUTING↗

Misr: Miniature Ignition Screening Rapid Compression Machine for Kinetic Measurements of Novel Fuels (Final Report)

High throughput ignition screening would be useful for evaluating fuels before scaled production. One method for doing this involves generating a map of ignition delay times over different conditions for each fuel blend. Constant condition ignition delay time maps can be used to estimate ignition for engines in prescribed thermodynamic trajectories. A Miniaturized Ignition Screening Rapid Compression Machine (MISR) has been developed and built at the University of Illinois Chicago (UIC) intending to generate those constant condition ignition delay time maps for low temperature chemistry relevant conditions. Some design features include a bellows-actuated driver section, which is lighter compared to other RCM designs, an adjustable brake section, and full optical access. The setup was designed to achieve reaction conditions (T > 600K and P < 100 bar with repetition rates of about 8 seconds per experiment). These conditions were meant to be relevant to low-to-intermediate temperature auto-ignition and for generation of data for developing relevant chemical kinetics models or ignition maps. Because of the compression characteristics and the heat loss characteristics of the MISR, the apparatus currently tests higher temperatures over shorter test times than what would be desirable, however there are some pathways to improved compression characteristics as detailed in this report. A detailed description of the MISR design and its operating mechanism is discussed. The team faced several challenges and setbacks in the construction and commissioning of the MISR, and those are highlighted, along with the modifications that were performed to get the MISR operational. To demonstrate the performance characteristics of the MISR, limited ignition delay experiments were conducted for ethanol fuel at different equivalence ratios (Φ), and those results were usable, but again test a higher temperature and shorter ignition delay time than initially intended.

02 PETROLEUM↗

Extraction of valuable chemicals from food waste via computational solvent screening and experiments

About 1.3 billion tons of global food production end up in landfills and composting, leading to significant anthropogenic greenhouse gas (GHG) emissions. Extracting antioxidant and antimicrobial chemicals (flavonoids, phenolic acids, etc.) from food waste is an economically lucrative valorization strategy but is hindered by efficient solvent selection. Here we perform in silico high throughput screening to identify high solubility solvents for key phenolics and reveal more than 100+ higher-performing solvents than the traditional ethanol and methanol. Solubilities of nine shortlisted solvents are measured and found in reasonable agreement with model predictions. Analysis of the Conductor like Screening Model for Real Solvents (COSMO-RS) σ-profiles and Hansen Solubility Parameters reveals that polarity and hydrogen bonding make dimethylformamide (DMF) an excellent single solvent. We showcase the replacement of high-solubility toxic solvents with green mixtures and demonstrate the approach to potato peel waste. As a result, our work provides a blueprint for solvent selection and generates new insights into extraction from food waste.

09 BIOMASS FUELS↗

Flexible Pilot Jobs Framework for Distributed High Throughput Computing

Experimental particle physics has been at the forefront of analyzing the world’s largest datasets for decades. The high-energy physics (HEP) community was among the first to develop suitable software and computing tools for this purpose. GlideinWMS is a Glidein-based workload management system whose purpose is to provide experiments like CMS at CERN, DUNE at Fermilab, and others, a way to access and efficiently use vast amounts of computing resources. This system wants to provide a simple way to submit jobs to a set of computing resources, that will be provided to users behind the scenes. Glideins are the pilot jobs executed on the worker nodes at the grid sites, performing operations such as hardware detection, environment setup, and error handling. After all these operations, they will launch the actual user job. Many grid sites are supported, such as shared clusters, Google CE, and AWS. My internship aimed to design and code a flexible pilot jobs framework that will replace the one used by GlideinWMS, developing a modular and flexible skeleton of the Glidein and adding further functionalities. My project also focused on the application of machine learning techniques as support to this management system.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

High temperature creep model development using in-situ 3-D DIC techniques during a simulated LOCA transient

In-situ strain measurements of fuel cladding can enable high-throughput data collection and validation to support accelerated qualification of cladding materials. Here, in this work, 3D digital image correlation was used to map strain for both Zircaloy-4 (Zry-4) and Cr-coated Zry-4 during two types of cladding rupture experiments: isobaric temperature ramp tests at 5 °C/s and isothermal pressure jump tests at 600 °C. Zry-4 strain data initially showed a temperature dependence expected for creep deformation, yet a shift to a new plastic deformation mechanism not reported in literature dominated during the finals seconds prior to rupture. Cr-coated Zry-4 did not show the change in deformation mechanism at the end of life and showed a delay in measurable creep deformation. Stress dependences were similar for Zry-4 and Cr/Zry-4 during pressure jump tests. Cr-coatings were found to decrease the strain rate during both testing scenarios. Creep parameters were calculated to support modelling efforts regarding design basis accidents.

36 MATERIALS SCIENCE↗

Integration of RNTuple in ATLAS Athena

After using ROOT’s TTree I/O subsystem for over two decades and storing more than an exabyte of compressed High Energy Physics (HEP) data, advances in technology have motivated a complete redesign, RNTuple, which breaks backward-compatibility to take better advantage of these storage options. The RNTuple I/O subsystem has been designed to address performance bottlenecks and other shortcomings of TTree. Specifically, RNTuple comes with an updated, more compact binary data format that can be stored both in ROOT files and natively in object stores. It is designed for modern storage hardware (e.g. high-throughput low-latency NVMe SSDs), and provides robust and easy to use interfaces. The binary format of RNTuple is scheduled to become production grade in 2024, and recently has become mature enough to start exploring the integration into software used by HEP experiments. In this contribution, we discuss the developments to support the features as required by the ATLAS analysis Event Data Model (EDM) in RNTuple, which will enable its integration into the Athena software framework. With these developments in place, we evaluate the performance of the current most recent versions of RNTuple-based ATLAS data sets and compare this to that of TTree.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Algorithms of pulse shape analysis for Gammasphere under high count rate conditions

The implementation of digital electronics for the multi-detector Gammasphere array has provided an opportunity to perform experiments which exceed the technical capabilities of its analog counterpart. The pulse shape analysis of HPGe detectors is presented for the purpose of determining the γ-ray energy under high-counting rates and short integration times with the aim of improving the data throughput. A revised trapezoidal algorithm is delineated which is able to determine the γ-ray energies during the offline analysis without being constrained by predetermined parameters. The performance of this algorithm is discussed, and compared with that of the analog system. The measured energy resolution meets expectations for operations with high-counting rates and short integration times.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Efficient calculation of carrier scattering rates from first principles

Abstract The electronic transport behaviour of materials determines their suitability for technological applications. We develop a computationally efficient method for calculating carrier scattering rates of solid-state semiconductors and insulators from first principles inputs. The present method extends existing polar and non-polar electron-phonon coupling, ionized impurity, and piezoelectric scattering mechanisms formulated for isotropic band structures to support highly anisotropic materials. We test the formalism by calculating the electronic transport properties of 23 semiconductors, including the large 48 atom CH 3 NH 3 PbI 3 hybrid perovskite, and comparing the results against experimental measurements and more detailed scattering simulations. The Spearman rank coefficient of mobility against experiment ( r s = 0.93) improves significantly on results obtained using a constant relaxation time approximation ( r s = 0.52). We find our approach offers similar accuracy to state-of-the art methods at approximately 1/500th the computational cost, thus enabling its use in high-throughput computational workflows for the accurate screening of carrier mobilities, lifetimes, and thermoelectric power.

97 MATHEMATICS AND COMPUTING↗

Field Testing of an Affordable Zero-Liquid-Discharge Arsenic-Removal Technology for a Small-Community Drinking Water System in Rural California

Arsenic contamination in groundwater threatens public health, particularly in small, low-income communities lacking affordable treatment solutions. This study investigated the field implementation of novel air cathode assisted iron electrocoagulation (ACAIE) technology for arsenic removal in Allensworth, California, where groundwater arsenic concentrations exceeded 250 µg/L. Over four months, a pilot-scale ACAIE system, operating at 600 L/h, consistently reduced arsenic levels to below the EPA’s maximum contaminant level of 10 µg/L. Laboratory experiments informed the optimization of charge dosage and flow rates, which were validated during field testing of the ACAIE 600 L/h system. The in-situ generation of hydrogen peroxide at the cathode speeded up the reaction kinetics, ensuring high arsenic removal efficiency while allowing high throughput, even with a compact reactor size. An economic analysis demonstrated a treatment cost of USD 0.02/L excluding labor, highlighting the system’s affordability compared to conventional methods. Adding labor costs increased the treatment cost to USD 0.09/L. The regeneration of air cathodes extended their operational life, addressing a key maintenance challenge, thus reducing the costs slightly. Intermittent challenges were encountered with filtration and secondary contaminant removal; these issues highlight opportunities for further operational improvements. Despite these challenges, ACAIE’s low operational complexity, scalability, and cost-effectiveness make it a promising solution for underserved small communities. These findings provide critical insights into deploying sustainable arsenic remediation technologies that are tailored to the needs of rural, low-resource communities.

Bandaru, Siva R S↗

A Simple and Flexible Infusion Platform for Automated Native Mass Spectrometry Analysis

High throughput native mass spectrometry analysis of proteins and protein complexes has been enabled by recent development of infusion and liquid chromatography (LC) systems, which often include complete LC pumps without fully utilizing their gradient flows. We demonstrated a lower-cost infusion cart for native mass spectrometry applications using a single isocratic solvent pump that can operate at both nano- and high-flow configurations (0.05-150 $μ$L/min) for both infusion and online buffer exchange experiments. In conclusion, the platform is controlled via open-source software and can potentially be expanded for customized experimental designs, offering a lower cost alternative to laboratories with limited budgets and/or needs in student training.

47 OTHER INSTRUMENTATION↗

Wedge-Shaped Hopper Design for Milled Woody Biomass Flow

The bioenergy industry has been challenged by unstable flow and transport of milled biomass in material handling operations. Handling issues such as hopper clogging and auger jamming are attributed to knowledge gaps between existing handling units designed for bulk solids and their suitability for milled biomass with high compressibility. This work investigates various flow behaviors of granular woody biomass in wedge-shaped hoppers. Herein, hopper flow physical experiments and numerical simulations are conducted to study the influence of the critical material attributes and critical processing parameters on the flow pattern, arching, and throughput. The results show that (1) the preferred flow pattern, mass flow, can be achieved by controlling the material’s internal friction angle, hopper inclination, and hopper wall friction; (2) hopper arching, governed by the competing gravity-driven force against flow resistance from material internal friction and material–wall friction, can be controlled by the hopper wall friction angle and the inclination angle; and (3) flow throughput can be accurately estimated from our empirical equation with inputs of hopper outlet geometry and particle-scale to bulk-scale material attributes. This study elucidates woody biomass flow physics and provides guidance for industrial equipment design.

09 BIOMASS FUELS↗

Computationally Guided and Experimentally Validated Design of Custom Chelators for Critical Mineral Recovery

Selective, high throughput separation of target critical metals from complex environments such as fly ash leachates and mining process streams presents a significant challenge for economical production. Custom chelators and sorbents are an attractive technology for selective metal extraction, however it can be difficult to predict their performance, and significant experimental efforts are often required to develop chelating technologies. Here, we present a computational strategy focused on modelling chelator-metal binding interactions and benchmark these results versus experimental data. A computational pipeline combining forcefield, semiempirical, and meta-GGA methods with a thermodynamic framework optimized for error cancellation has been developed to predict binding energies of chelator complexes towards critical mineral recovery applications. This approach, originally validated on [2.2.2] cryptates binding mono- and divalent cations, demonstrated robust predictive capabilities with an R2 of 0.850 against experimental aqueous binding energies. The workflow includes metadynamics for exploring high-dimensional potential energy surfaces and a cluster-continuum model for accurate yet computationally efficient solvation modeling. Error cancellation between solvation energies of free and chelator-coordinated ions enables faster convergence, even with finite cluster sizes. Initial studies on the cryptates revealed consistent metal-ligand coordination patterns, with systematic variations influenced by ion size and charge, highlighting key structural features linked to binding selectivity. Further studies of a proprietary chelator have resulted in identification of previously unreported selectivity towards economically significant metals, which in-house experiments have confirmed, demonstrating the feasibility of this approach. By applying this methodology to new chelators targeting critical minerals such as lithium, cobalt, nickel and other strategic metals, we aim to accelerate the discovery of next-generation chelators for efficient recovery, recycling, and separation processes. This computational framework serves as the backbone of a high-throughput design pipeline tailored for sustainable resource utilization and may be applied to a wide range of systems to meet experimental needs.

computational materials↗

waveSZ: A Hardware-Algorithm Co-Design of Efficient Lossy Compression for Scientific Data

Error-bounded lossy compression is critical to the success of extreme-scale scientific research because of ever-increasing volumes of data produced by today's high-performance computing (HPC) applications. Not only can error-controlled lossy compressors significantly reduce the I/O and storage burden but they can retain high data fidelity for post analysis. Existing state-of-the-art lossy compressors, however, generally suffer from relatively low compression and decompression throughput (up to hundreds of megabytes per second on a single CPU core), which considerably restrict the adoption of lossy compression by many HPC applications especially those with a fairly high data production rate. In this paper, we propose a highly efficient lossy compression approach based on field programmable gate arrays (FPGAs) under the state-of-the-art lossy compression model SZ. Our contributions are fourfold. (1) We adopt a wavefront memory layout to alleviate the data dependency during the prediction for higher-dimensional predictors, such as the Lorenzo predictor. (2) We propose a co-design framework named WAVESZ based on the wavefront memory layout and the characteristics of SZ algorithm and carefully implement it by using high-level synthesis. (3) We propose a hardware-algorithm co-optimization method to improve the performance. (4) We evaluate our proposed WAVESZ on three real-world HPC simulation datasets from the Scientific Data Reduction Benchmarks and compare it with other state-of-the-art methods on both CPUs and FPGAs. Experiments show that our WAVESZ can improve SZ's compression throughput by 6.9x similar to 8.7x over the production version running on a state-of-the-art CPU and improve the compression ratio and throughput by 2.1x and 5.8x on average, respectively, respectively, compared with the state-of-the-art FPGA design.

Compression Ratio↗

Improved node culture methods for rapid vegetative propagation of switchgrass (Panicum virgatum L.)

Abstract Background Switchgrass ( Panicum virgatum L.) is an important bioenergy and forage crop. The outcrossing nature of switchgrass makes it infeasible to maintain a genotype through sexual propagation. Current asexual propagation protocols in switchgrass have various limitations. An easy and highly-efficient vegetative propagation method is needed to propagate large natural collections of switchgrass genotypes for genome-wide association studies (GWAS). Results Micropropagation by node culture was found to be a rapid method for vegetative propagation of switchgrass. Bacterial and fungal contamination during node culture is a major cause for cultural failure. Adding the biocide, Plant Preservative Mixture (PPM, 0.2%), and the fungicide, Benomyl (5 mg/l), in the incubation solution after surface sterilization and in the culture medium significantly decreased bacterial and fungal contamination. In addition, “shoot trimming” before subculture had a positive effect on shoot multiplication for most genotypes tested. Using the optimized node culture procedure, we successfully propagated 330 genotypes from a switchgrass GWAS panel in three separate experiments. Large variations in shoot induction efficiency and shoot growth were observed among genotypes. Separately, we developed an in planta node culture method by stimulating the growth of aerial axillary buds into shoots directly on the parent plants, through which rooted plants can be generated within 6 weeks. By circumventing the tissue culture step and avoiding application of exterior hormones, the in planta node culture method is labor- and cost-efficient, easy to master, and has a high success rate. Plants generated by the in planta node culture method are similar to seedlings and can be used directly for various experiments. Conclusions In this study, we optimized a switchgrass node culture protocol by minimizing bacterial and fungal contamination and increasing shoot multiplication. With this improved protocol, we successfully propagated three quarters of the genotypes in a diverse switchgrass GWAS panel. Furthermore, we established a novel and high-throughput in planta node culture method. Together, these methods provide better options for researchers to accelerate vegetative propagation of switchgrass.

Wang, Yongqin↗