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At least 91 records · Page 5

Toolpath Optimization of Polymer Composite Additive Manufacturing AM Printed Mold to Improve Performance for Compression Molding Applications

This study explores the optimization of toolpaths for short fiber polymer composite additive manufacturing (AM) printed molds in compression molding applications, an emerging trend driven by advancements in 3D printing technology. AM printed molds offer reduced tooling costs and greater design flexibility, particularly for prototyping and low-volume production. The proposed optimization approach evaluates mold performance using two key metrics: deformation and shape accuracy. Multiple toolpaths are generated, and finite element (FE) simulations capture fiber orientation and material properties, which are then integrated into a mechanical performance model. Shape accuracy is assessed by comparing the deformed mold shape with the original using surface normals as a descriptor. The analysis identifies the toolpath that delivers the best overall performance, establishing it as the most suitable option for achieving optimal mold characteristics in compression molding applications.

Limaye, Madhura [ORNL]↗

Low Cost, High Volume, Carbon Fiber Precursor for Plasma Oxidation

Light weighting with carbon fiber is critical to improving the energy efficiency of wind turbines, airplanes, and automobiles, but the high cost of carbon fiber continues to limit market growth and applications. Half of this cost is in the raw materials. For the carbon fiber market to reach the next level of adoption, the cost of both the raw materials and conversion must be reduced. This project considered the combination of low-cost, textile-grade precursors combined with the increased efficiency of plasma oxidation to greatly reduce the cost of carbon fiber. The primary objective of this project was to make industrial-grade carbon fiber (550 ksi tensile strength, 35 Msi tensile modulus) from textile-grade PAN precursors, something that cannot be achieved with conventional oxidation and to date has not been achieved with any technology. To accomplish this, the project team iteratively optimized the process conditions in the plasma oxidation and carbonization stages to maximize the tensile properties of the resultant carbon fibers. This involved implementing experimental designs for both stages, whereby process conditions (e.g. temperature) were varied and correlated to fiber properties. Samples of oxidized PAN fibers (OPFs) were prepared using a small pilot-scale plasma oxidation oven at 4XTechnologies (4XT). The thermal, chemical, and physical properties of OPF samples were analyzed by the University of Tennessee (UTK) and Oak Ridge National Laboratory (ORNL). The OPF samples were then converted to carbon fiber by subsequent low- and high-temperature carbonization using a lab-scale furnace at ORNL. The resultant carbon fibers were tested for tensile strength also at ORNL, and the results were fed back into the experimental design. Of the hundreds of carbon fiber samples produced over the course of the project, the best sample had an average break strength of 479 ksi and modulus of 33 Msi. While the best tensile properties achieved fell short of the final project targets of 550 ksi for break strength and 35 Msi for modulus, the team demonstrated the potential to produce industrial-grade carbon fiber using textile-grade precursors. The best performing fiber samples had tensile properties that are 87% of the goal for tensile strength and 94% of the goal for tensile modulus. With additional optimization work, it is likely that the targets could be achieved, since only a fraction of the process parameter space was explored during this project. 4XT and its affiliate (4M) have already secured funding through private equity, and there is a CRADA (Cooperative Research and Development Agreement) project currently underway with the Carbon Fiber Technology Center (CFTF) at ORNL to continue this research. Additionally, while not an original goal of the project, the carbon fibers for most samples had diameters >8.5μm. This is considerably larger than commercially available carbon fiber products, which can impart unique properties to the composites (e.g. increased compressive strength) and decrease manufacturing costs even further. Moreover, these fibers were oxidized with plasma oxidation using residence times ranging <60mins, which would be considered fast for normal diameter fibers, but it is as much as 5x faster when factoring in the diameter of the fibers.

36 MATERIALS SCIENCE↗

Developing a Low Cost, High Volume and Scalable Manufacturing Technology for Undoped and Heavily P-Type Doped CdTe Feedstock Materials (Final Report)

The goal of this project was to establish a cost-effective and scalable production approach of feedstock (CdTe and Cd-Se-Te) for the solar industry, with the material properties necessary to improve performance and reduce costs. The primary focus was to develop a CdTe synthesis and growth process that pushed the p-type doping of CdTe to previously unattainable levels, while creating a path to scalable production. In our approach, the first step was bulk CdTe growth doped with Group V dopants (P, As, and Sb) using the Modified Vertical Bridgman (MVB) and high Pressure Bridgman (HPB) techniques, and the second step was examination of films deposited by Close-Spaced Sublimation (CSS) and Vapor Transport Deposition (VTD) using this specialized feedstock.

14 SOLAR ENERGY↗

A techno-economic framework for comparing conventionally and additively manufactured parts for geothermal applications

Geothermal reservoir characterization, construction, and operations are technology-intensive activities that contribute significantly to the cost of delivering renewable electricity. The technologies involved, such as downhole tools and drilling equipment, are similar to those used in oil and gas exploration and production must often be adapted for use in the corrosive, high-temperature geothermal reservoir environment. Low production volume of geothermal tools presents a major challenge in meeting the industry's technology needs. Production of specialized tools for geothermal subsurface applications is often cost-prohibitive. Reduced inventory of subsurface well construction, characterization, and production tools causes geothermal reservoir development efficiency and sophistication to lag behind that of the oil and gas industry. Advances in additive manufacturing provide opportunities to advance geothermal technology while reducing lead time and costs associated with production of low-volume, complex parts. Additionally, this paper performs an initial techno-economic analysis comparing the cost of conventional production techniques and additive manufacturing for geothermal downhole applications. An analysis of representative downhole tools is used to create a framework for estimating fabrication costs of subtractive and additive techniques, including post-print machining required to meet final tolerances. The framework is used to explore several manufacturing scenarios and identify the dominant factors driving manufacturing time and cost. The current feasibility of additive manufacturing for geothermal downhole tool applications is assessed and issues for future development to better meet the needs of the geothermal industry are identified.

36 MATERIALS SCIENCE↗

Enhancing Streamflow Forecast and Extracting Insights Using Long-Short Term Memory Networks With Data Integration at Continental Scales

Recent observations with varied schedules and types (moving average, snapshot, or regularly spaced) can help to improve streamflow forecasts, but it is challenging to integrate them effectively. Based on a long short-term memory (LSTM) streamflow model, we tested multiple versions of a flexible procedure we call data integration (DI) to leverage recent discharge measurements to improve forecasts. DI accepts lagged inputs either directly or through a convolutional neural network unit. DI ubiquitously elevated streamflow forecast performance to unseen levels, reaching a record continental-scale median Nash-Sutcliffe Efficiency coefficient value of 0.86. Integrating moving-average discharge, discharge from the last few days, or even average discharge from the previous calendar month could all improve daily forecasts. Directly using lagged observations as inputs was comparable in performance to using the convolutional neural network unit. Importantly, we obtained valuable insights regarding hydrologic processes impacting LSTM and DI performance. Before applying DI, the base LSTM model worked well in mountainous or snow-dominated regions, but less well in regions with low discharge volumes (due to either low precipitation or high precipitation-energy synchronicity) and large interannual storage variability. DI was most beneficial in regions with high flow autocorrelation: it greatly reduced baseflow bias in groundwater-dominated western basins and also improved peak prediction for basins with dynamical surface water storage, such as the Prairie Potholes or Great Lakes regions. However, even DI cannot elevate performance in high-aridity basins with 1-day flash peaks. Despite this limitation, there is much promise for a deep-learning-based forecast paradigm due to its performance, automation, efficiency, and flexibility.

54 ENVIRONMENTAL SCIENCES↗

Catalytic Approaches to C–O Activation in Biorenewable Feedstocks

The carbon present in biomass (the largest renewable source on the planet) continues to tempt us as a possible replacement for the carbon we currently obtain from fossil fuels. As we have recently reviewed, the challenges of extracting chemically useful feedstocks from biorenewables, and, especially, cellulosics, is largely under-developed relative to the maturity of the technologies for deriving industrially useful chemicals from petroleum. This ultimately boils down to problems in functionalization catalysis (for oil) versus defunctionalization (for cellulosics). The technology gap for achieving the selective defunctionalization of cellulosic feedstocks is much larger than it is for petroleum functionalization. This assessment suggests that the problem is not that bio-renewable feedstocks are fundamentally flawed from an economic and chemical sustainability perspective, but that we lack the technologies for deoxygenating cellulosic to more valuable chemicals. Bozell and Petersen have argued that integrated biorefineries will require a suite of products for viability (in analogy to an integrated petroleum refinery). These products will range from low-value high-volume energy related products (i.e. fuels) to high-value low-volume compounds focused on specialty markets and pharmaceuticals. The latter, although less impactful in terms of volume, is a critical economic component of the future integrated biorefinery. Our review was stimulated by their assessment of the state of the biorefinery and focused on the available chemistries for achieving low-volume high-value outcomes. To help fill this technology gap, we seek new catalytic technologies for synthesizing high-value chemicals from cellulosics and take the view that the inherent chirality of C 6 O 6 feedstocks will provide valuable materials for specialty and pharmaceutical applications, but only if one can achieve site-selective reactions that don’t denude the stereochemistry inherent to the sugars. Eliminative methods are less desirable as this deoxygenation scheme removes multiple stereocenters. The research plan outlined herein seeks methods for site-selective deoxygenation reactions that lead to high value specialty/pharma products.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Stress- and interface-compatible red phosphorus anode for high-energy and durable sodium-ion batteries

Sodium-ion battery is a promising candidate for energy storage application, but the absence of high-capacity and low-cost anode materials significantly limit their practical specific energy and cost. Red phosphorus (RP) possesses a high theoretical specific capacity but suffers from large volume change, low electronic conductivity and unstable solid-electrolyte interphase (SEI). Herein, a hierarchical micro/nanostructured antimony-doped RP/carbon anode was developed, which demonstrate extraordinary electrochemical performance with high initial Coulombic efficiency of ~90%, high areal (~1.7 mAh cm-2) capacity together with good cycle stability and rate capability. Combined experimental and computational studies consistently revealed that such a unique structural design can dramatically accommodate the mechanical stress and moreover effectively restrain the undesired decomposition of electrolyte solvents regardless of electrolytes formulation, resulting in superior structural integrity and thin/robust SEI formation during cycling. The present finding has offered an alternative strategy for stress management and interface engineering on high-capacity alloying-based anode materials.

Liu, Xiang↗

Fabrication of Low-Cost Large-Volume Ceramic A 2 HfX 6 (A= Cs or Tl, X = Cl, Br, or I) Scintillators for Gamma Ray Detection (SBIR Phase I Final Technical Report)

Scintillator crystals play an important role in the radiation detection field. Widespread use of scintillators as gamma-ray detectors is largely generated by their extensive availability and tunable properties, such high light output, high stopping power (Z eff ), fast decay time, and good proportionality. Additionally, the cost for manufacturing a scintillation detector like NaI:Tl is usually considerably lower than the cost for manufacturing a semiconductor detector like CdZnTe. Because there is no such thing as an ideal scintillation material, an application requiring certain detection characteristics may incorporate a scintillator tailored to its specific properties. The vast variety of applications and requirements necessitates more research into new scintillation materials and/or better methods of producing existing materials.The goal of this project was to grow low cost and environmentally stable inorganic transparent ceramic scintillators with excellent gamma ray resolution, excellent energy proportionality, excellent detection efficiency due to high density (>5 g/cm 3 ) and very high Z eff (55-80), and good light yields (>40,000 ph/MeV). In Phase I Xtallized Intelligence, Inc. (XI, Inc) developed a novel ceramic fabrication technique to produce low cost and environmentally stable highly efficient inorganic transparent ceramic scintillators of various dimensions. XI, Inc., collaborating with Fisk University (Fisk), investigated the scintillation properties of these new ceramic scintillators and compared them to in their single crystal counterparts. The results of this Phase I project show that successful production of high-quality inorganic halide ceramic scintillators Cs 2 HfCl 6 (CHC) and Tl 2 HfCl 6 (THC). Both ceramic CHC and THC scintillators have achieved good performance close to the performance of their single crystal counterparts. Fabricating these inorganic ceramic scintillators mitigate many issues encountered during conventional bulk crystal growth by melt methods. Additional benefits of the ceramic fabrication technique include high production yield, low production cost, fast production time, and no material waste Inorganic transparent ceramic scintillators produced in this project will enhance cost effectiveness at the instrument level based on low projected cost of the proposed compounds, as much smaller crystal sizes would be required to achieve similar efficiency as current radioisotope identification devices (RIID’s) used in homeland security applications as well as spectrometers in high energy physics applications.

36 MATERIALS SCIENCE↗

3D printing of packaging inserts from biomass-fungi composites: Environmental sustainability analysis

In this study, a comprehensive Life cycle assessment (LCA) is conducted on molded packaging inserts from expanded polystyrene (EPS) foam, molded packaging inserts from biomass-fungi composite, and 3D-printed packaging inserts from biomass-fungi composite under the low mix / high volume (LMHV) scenario and molded and machined packaging inserts from EPS foam, molded and machined packaging inserts from biomass-fungi composite, and 3D-printed packaging inserts from biomass-fungi composite under the high mix / low volume (HMLV) scenario. Six environmental impact categories—climate change, acidification, eutrophication, fossil resource scarcity, land use, and water consumption—are analyzed to evaluate the environmental trade-offs associated with each type of packaging inserts. Under the LMHV scenario, molded packaging inserts from biomass-fungi composite emerge as the best option due to their lower impact on climate change, acidification and water consumption compared to other types of packaging inserts. Conversely, molded packaging inserts from biomass-fungi composite face challenges in land use and eutrophication, primarily due to raw material production. LCA also reveals that 3D-printed packaging inserts from biomass-fungi composite are the most environmentally favorable option under the HMLV scenario, due to significantly lower contributions to climate change, eutrophication, and water consumption compared to other types of packaging inserts. Conversely, 3D-printed packaging inserts from biomass-fungi composite face challenges in acidification and land use, primarily due to raw material production. As part of the LCA, sensitivity analyses show that sourcing energy from 100% renewable sources substantially lowers climate change impacts across all packaging types, while varying transportation distances results in only minor changes, indicating the dominant role of upstream material and manufacturing processes. Additional sensitivity analysis is conducted under the HMLV scenario to assess the impact of material removal during machining on the environment. The amount of material removal is varied from 10 to 70% for the sensitivity analysis and it highlights that the amount of material removed during machining has no significant impact on climate change for packaging inserts from EPS foam. However, molded and machined packaging inserts from biomass-fungi composite show an increasing trend in climate change with higher amount of material removal, while 3D-printed packaging inserts from biomass-fungi composite exhibit a decreasing trend, driven by reduced raw material usage and energy consumption.

09 BIOMASS FUELS↗

Study of Additive Manufacturing Application to Geothermal Technologies

Geothermal reservoir characterization, field construction, and reservoir operations are very technology intensive activities that contribute significantly to the cost of delivering electricity produced from geothermal resources. Many geothermal technologies, such as downhole tools and drilling equipment, have unusual material, design, and manufacturing considerations dictated by the harsh geothermal environment and extreme aspect ratios required for deployment in a borehole. An additional challenge that faces geothermal applications is the low tool production volume needed to support the industry. Whereas tens of thousands of Oil & Gas wells are drilled and completed in the U.S. annually, there are typically only tens of geothermal wells that are drilled and completed. If a tool typically used in Oil & Gas applications cannot be directly used for geothermal, then the cost associated with making the tool suitable for geothermal is often prohibitive. There is therefore a much smaller inventory of technologies available to geothermal as compared to Oil & Gas and the level of efficiency and sophistication associated with field practice suffers accordingly. A number of advanced manufacturing methods, such as additive manufacturing, have received increased R&D as well as commercial attention in recent years because of their ability to rapidly prototype complex parts. Additive manufacturing in particular provides an opportunity to increase the technology available to the geothermal industry by either reducing fabrication costs associated with complex components or enabling economic production of low volume parts where specialized tooling is often required. Additional potential benefits of additive manufacturing include increased design freedom to make higher performing parts that cannot be made conventionally, the ability to integrate components into assemblies without joining operations, and the ability to economically fabricate variations on design in cases, such as casting molds, where there are large up-front costs associated with tooling. We have recently completed a study that investigated technology needs, representative use cases, manufacturability, and a techno-economic framework for comparing conventional to additive manufacturing methods for geothermal applications. This paper will provide an overview of this recent effort, describe the different elements of the assessment, and summarize the key takeaways related to both the feasibility of using additive manufacturing for geothermal technology applications as well as the potential benefits and impacts.

Polsky, Yarom↗

Characterization of a selective, zero power sensor for distributed sensing of hydrogen in energy applications

The use of hydrogen as a clean and renewable energy source is increasing rapidly for both vehicle and stationary applications. There are safety concerns for the locations in which hydrogen is made, used, and transported (i.e., pipelines and tanker trucks). Sensors are needed to comply with safety regulations and to enable a smooth and safe rollout of hydrogen as an alternative energy. However, hydrogen sensors do not yet exist that have the combined features of small size and low power for easy deployment coupled with high-volume manufacturability and low cost. This is necessary to accommodate the emerging fixed and mobile markets while retaining critical metrological metrics, including measurement range, detection limits, selectivity, fast response, stability, and long lifetime. An amperometric gas sensor for hydrogen (AGS) has been developed using an innovative manufacturing method. The sensor was designed using scalable fabrication strategies based on “Printed Electronics” (PE) methodology which are compatible with large-scale production. Prototype sensors were batch fabricated with multiple individual elements on a substrate compatible in size with a standard 8-inch wafer to enable high-volume, low-cost manufacturing, thereby leveraging PE and semiconductor fabrication infrastructure. This novel AGS was instrumented with control circuitry and evaluated for hydrogen detection in the range of 0–5000 ppmv H2 in air. Specific performance evaluations included assessment of the sensor measurement range, repeatability, and selectivity.

08 HYDROGEN↗

Detecting thermodynamic phase transition via explainable machine learning of photoemission spectroscopy

Identifying thermodynamic signatures of electronic phases, such as superconductivity, is challenging in low-dimensional materials due to strong fluctuations and low probing volume. Spectroscopic methods are often used to identify new bulk phases, but their main measurable quantity—electronic energy gaps—is no longer an effective order parameter in low-dimensional and fluctuating systems. Combining angle-resolved photoemission with a domain-adversarial neural network, we report a data-driven method to identify thermodynamic phase transitions solely based on single-particle spectra. We demonstrate 97.6% accuracy in cuprate superconductor Bi 2 Sr 2 CaCu 2 O 8+δ with strong superconducting fluctuations. This model notably compensates for the scarcity of experimental data by leveraging virtually inexhaustible simulated data. Further, its explainability reveals the crucial role of in-gap spectral weight in detecting phase fluctuations and thermodynamic transitions. Our work pinpoints the spectroscopic signatures of fluctuating orders and enables using spectroscopy for machine-learning-assisted material discovery for low-dimensional and strong coupling systems.

2D materials↗

Facile One-Pot Nanoproteomics for Label-Free Proteome Profiling of 50–1000 Mammalian Cells

Recent advances in sample preparation enable label-free MS-based proteome profiling of small numbers of mammalian cells. However, specific devices are often required to downscale sample processing volume from the standard 50-200 µL to sub-µL for effective nanoproteomics, which greatly impedes the implementation of current nanoproteomics methods by broad proteomics research community. Here we report a facile one-pot nanoproteomics method termed SOPs-MS (Surfactant-assisted One-Pot sample processing at the standard volume coupled with MS) for convenient proteome profiling of 50-1000 mammalian cells. Building upon our recent development of SOP-MS for label-free single-cell proteomics at low µL volume (Commun Bio 2021, 4, 265), we have systematically evaluated its processing volume at 10-200 µL using 100 human cells for robust reproducible nanoproteomic analysis. The processing volume of 50 µL which is in the range of volume for standard proteomics sample preparation, has been selected for easy sample handling with benchtop micropipette. Using the commonly accessible LC-MS platform, SOPs-MS allows for reliable label-free quantification of ~1200-2700 protein groups from 50-1000 MCF10A cells. When applied to small subpopulations of mouse colon crypt cells, SOPs-MS can reveal distinct protein signatures between any two subpopulation cells with identification of ~1500-2500 protein groups for each subpopulation. SOPs-MS may pave the way for routine deep proteome profiling of small numbers of cells as well as low-input samples.

59 BASIC BIOLOGICAL SCIENCES↗

NRC Multiphysics Analysis Capability Deployment FY21: Part 3

This report details the progress and activities of Idaho National Laboratory (INL) on the Nuclear Regulatory Commission (NRC) project “Development and Modeling Support for Advanced Non-Light Water Reactors.” The deliverables completed for this report are: Deliverable 1c: the capability to model gas mixtures was added to Pronghorn. A test problem mimicking the conditions achieved in a depressurized loss of forced cooling (DLOFC) event was solved with both RELAP-5 and Pronghorn. Pronghorn employed a finite vol ume method with the Kurganov-Tadmor discretization. The comparison between the mass fraction spatial profiles computed with RELAP-5 and Pronghorn clearly shows the presence of numerical artifacts (i.e., overly diffusive behavior at low Mach numbers). We confirmed that the problem disappears at higher Mach numbers. We recommend future work on the implementation of a low Mach finite volume formulation to better treat low Mach number problems. Deliverable 2a: we demonstrated two approaches to model the radiation/conduction/natural convection heat transfer across a stagnant gas for the PBMR-400 design using Pronghorn. The first approach is based on the net radiation method, which relies on the computation of view factors with the Multiphysics Object-Oriented Simulation Environment (MOOSE) ray tracing capability. The second method is a traditional thermal resistance approach. The test problems include both 2D and 3D geometries. In all cases, the results show very good agreement during a DLOFC transient. This confirms that the faster thermal resistance method produces solutions that are equivalent to the net radiation method for this geometry. Deliverable 3d: we demonstrated the use of the advection kernel for the delayed neutron precursor equation in Griffin with a 2D MSFR model. The results appear physical but further verification is recommended. We also recommend the addition of conjugate heat transfer to compute the temperatures and model the thermomechanic behavior of the reflectors and other structures. Significant memory and performance issues were encountered in the 3D axisymmetric model. Future work is recommended in this area. Task 8g: this task allows multidimensional MOOSE applications to be coupled to system codes (RELAP-7 and SAM). We implemented a faster multiphysics iteration coupling algorithm, which provides an overall 6× acceleration of the 3D-1D coupling of the core multidi- mensional fluid flow solver and the 1D primary and secondary loop model.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Adapting a Low-Cost and Open-Source Commercial Pipetting Robot for Nanoliter Liquid Handling

Nanoliter liquid handling capabilities in bioanalytical workflows can reduce reagent costs and improve sample processing efficiency. Here we report the successful modification of a low-cost commercially available pipetting robot, the Opentrons 1 (OT1), using inexpensive 3D-printed parts to accommodate low-nanoliter volumes. The pipetting accuracy and precision of the modified OT1 for 50 nL volumes of water was 0.2% and 2%, respectively. The accuracy and precision at 20 nL was 1% and 3.8%, respectively. The platform was successfully applied to the preparation of low-nanogram proteomic samples for liquid chromatography-mass spectrometry analysis. The modified OT1 is thus an effective platform for nanoliter liquid handling and, at a total cost of less than $6000 including the commercial liquid handler and all modifications, is far less expensive and more versatile than other platforms with similar capabilities, placing this technology within reach of a far broader scientific community.

47 OTHER INSTRUMENTATION↗

Dark matter raining on DUNE and other large volume detectors

Direct detection is a powerful means of searching for particle physics evidence of dark matter (DM) heavier than about a GeV with o(kiloton) volume, low-threshold detectors. In many scenarios, some fraction of the DM may be boosted to large velocities enhancing and generally modifying possible detection signatures. We investigate the scenario where 100% of the DM is boosted at the Earth due to new attractive long-range forces. This leads to two main improvements in detection capabilities: (1) the large boost allows for detectable signatures of DM well below a GeV at large-volume neutrino detectors, such as DUNE, Super-K, Hyper-K, and JUNO, as possible DM detectors, and (2) the flux at the Earth’s surface is enhanced by a focusing effect. In addition, the model leads to a significant anisotropy in the signal with the DM flowing dominantly vertically at the Earth’s surface instead of the typical approximately isotropic DM signal. We develop the theory behind this model and also calculate realistic constraints using a detailed GENIE simulation of the signal inside detectors.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗