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At least 343 records · Page 19

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DOE OSTI2021

Closing the Loop on Automotive Carbon Fiber Prepreg Manufacturing Scrap

The project demonstrated how to “close the loop” on carbon fiber by integrating industrial carbon fiber scrap into new functional components in an automotive lightweighting application. The project serves as a validation of discontinuous recycled carbon fiber in a commercial context, while generating comprehensive material data throughout the production chain. To this end, the project exhibited increasing complexity as material evaluation progressed from benchtop to commercial scale through full-scale part production, with key material properties thoroughly characterized throughout the process. Of particular focus was the form of the fiber that was fed into compounding, as recycled fiber has historically been problematic to feed at commercial-scale. Carbon fiber is energy-intensive to manufacture, so reuse of existing fiber material can reduce costs and increase sustainability. Additionally, by integrating recovered short fiber into a thermoplastic, regrind processes can be used to provide feedstock for later generations of product. While regrind plastics are not “infinitely recyclable”, reusing the manufacturing scrap over several generations of products can greatly increase material sustainability and lower the fractional embodied energy of each successive product. As such, this project supports the IACMI technical goals of (1) 25% lower carbon fiber-reinforced polymer (CFRP) cost, (2) 50% reduction in CFRP embodied energy, and (3) 80% composite recyclability into useful products. The initial stage of the project involved down selecting surface treatment (sizing) chemistries. Sizing evaluations were performed on Vartega’s chemically recycled intermediate modulus fiber along with standard modulus dry scrap which was oversized with sizing provided by Michelman. More dramatic improvements from sizing were found on the standard rather than the intermediate modulus fibers. The strength of the chemically recycled individual fibers were evaluated by Michelman and ORNL through single fiber testing and found to be comparable to similarly evaluated virgin fibers. UDRI’s mechanical testing on injection molded test specimens identified similar mechanical properties and fiber distribution relative to benchmark specimens. Additional surface chemistry tests and visualizations were performed by the Colorado School of Mines to confirm close conformance between the benchmark and recycled-fiber specimens. As the mechanical test results exceeded the 80% threshold established as the go/no-go(GNG), the project scale was increased to use commercial-scale equipment that would both better characterize the manufacturing utility of the target product format and allow qualitative assessment of a complex commercial part. An upscaled compounding evaluation was performed with a 27 mm twin-screw compounding extruding using oversized standard modulus fibers that were formatted to improve bulk solids transfer. The project team anticipated that milestone mechanical benchmarks could be achieved given the favorable performance of the sized standard modulus material identified in the initial micro-compounding trials. While the mechanical performance did meet the milestone target for that phase of the project, mechanical properties for this standard modulus-based compound were still less than those of the Ford specification. To compare the performance, the project team oversized intermediate modulus dry fibers and compounded them with the project resin at BASF using a 40 mm compounder. Test specimen mechanical performance exceeded the targets laid out in both the project milestone and the Ford specification. A series of prototype parts were successfully molded, albeit with instances of short shot components due to the high thermal conductivity of the carbon fiber compared to glass fiber for which the prototype tool was designed for. The project demonstrated that recycled carbon fiber is a viable option in fiber reinforced compound, providing greatly increased strength and modulus for applications that require them. The “agglomerated” format that facilitated effective bulk solids transfer of recovered fiber showed promise for industrial application.

36 MATERIALS SCIENCE↗

DOE OSTI2026

Application of Machine Learning to Improve Biobased Glucaric Acid Production: Cooperative Research and Development Final Report, CRADA Number CRD-20-17260

The Agile Biofoundry (ABF) is a multi-national lab consortium funded by the DOE Bioenergy Technologies Office that has developed a biofoundry that enables the rapid deployment of bioproducts into the market. Working with four ABF laboratory members (National Laboratory of the Rockies (NLR), Pacific Northwest National Laboratory (PNNL), Lawrence Berkeley National Laboratory (LBNL), and Argonne National Laboratory (ANL)), Kalion will use advanced high throughput techniques, advanced analytics, and machine learning to optimize the production environment for glucaric acid. Low-cost, high-purity glucaric acid enables products in a wide range of fields to improve the chemical properties of products and applications ranging from water treatment, polymers & textiles, coatings, detergents, and pharmaceuticals. With its broad range of applications, glucaric acid has the potential to demonstrate how such bio-based materials offer great benefit to the US economy.

09 BIOMASS FUELS↗

DOE OSTI2024

JACC: Leveraging HPC Meta-Programming and Performance Portability with the Just-in-Time and LLVM-based Julia Language

We present JACC (Julia for Accelerators), the first high-level, and performance-portable model for the just-in-time and LLVM-based Julia language. JACC provides a unified and lightweight front end across different back ends available in Julia, enabling the same Julia code to run efficiently on many HPC CPU and GPU targets. We evaluated the performance of JACC for common HPC kernels as well as for the most computationally demanding kernels used in applications, HPCCG, a supercomputing benchmark test for sparse domains, and HARVEY, a blood flow simulator to assist in the diagnosis and treatment of patients suffering from vascular diseases. We carried out the performance analysis on the most advanced US DOE supercomputers: Aurora, Frontier, and Perlmutter. Overall, we show that JACC has a negligible overhead versus vendor-specific solutions, reporting GPU speedups with no extra cost to programmability.

Valero-Lara, Pedro↗

DOE OSTI2020

A versatile and low-cost chip-to-world interface: enabling ICP-MS characterization of isotachophoretically separated lanthanides on a microfluidic device

Microfluidics offer novel and state-of-the-art pathways to process materials. Microfluidic systems drastically reduce timeframes and costs associated with traditional lab-scale efforts in the area of analytical sample preparations. The challenge arises in effectively connecting microfluidics to off-chip analysis tools to accurately characterize samples after treatment on-chip. Here, a fused silica microfluidic device (MFD) is connected to a fused-silica capillary in order to create a world-to-chip connection between the MFD and an inductively coupled plasma mass spectrometer (ICP-MS). Specifically, this is demonstrated by utilizing isotachophoresis (ITP) on a microfluidic chip to separate samples containing up to 14 lanthanides into elementally pure bands. The separated sample is successfully transferred across a 7 nL dead space at the microchip-capillary junction, such that separation resolution is maintained and even increased through the interface and into the ICP-MS, where the elemental composition of the separated sample is analysed. Lanthanide samples of varying composition are detected using ICP-MS, demonstrating this versatile and cost-effective approach that does not degrade the separation quality achieved on the MFD. This simple and inexpensive connection enables fast, low-cost sample preparation immediately prior to injection into an ICP-MS or other analytical instruments.

Lackey, Hope E.↗

DOE OSTI2021

Recent Advances for Improving the Accuracy, Transferability, and Efficiency of Reactive Force Fields

Reactive force fields provide an affordable model for simulating chemical reactions at a fraction of the cost of quantum mechanical approaches. However, classically accounting for chemical reactivity often comes at the expense of accuracy and transferability, while computational cost is still large relative to nonreactive force fields. Here, we summarize recent efforts for improving the performance of reactive force fields in these three areas with a focus on the ReaxFF theoretical model. To improve accuracy, we describe recent reformulations of charge equilibration schemes to overcome unphysical long-range charge transfer, new ReaxFF models that account for explicit electrons, and corrections for energy conservation issues of the ReaxFF model. To enhance transferability we also highlight new advances to include explicit treatment of electrons in the ReaxFF and hybrid nonreactive/reactive simulations that make it possible to model charge transfer, redox chemistry, and large systems such as reverse micelles within the framework of a reactive force field. To address the computational cost, we review recent work in extended Lagrangian schemes and matrix preconditioners for accelerating the charge equilibration method component of ReaxFF and improvements in its software performance in LAMMPS.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

Huslia Tribal Council Biomass Project: A Project to Increase Sustainability and Reduce Energy Costs in Huslia, AK

The Huslia Tribal Council (HTC) and the Tanana Chiefs Conference (TCC), partnering with the City of Huslia, the Yukon-Koyukuk School District, and Alaska Native Tribal Health Consortium, applied to the U.S. Department of Energy Office of Indian Energy for funding of a community biomass boiler system. The biomass system contributes to heating three community buildings in Huslia, Alaska with locally harvested fuels: the clinic, the water treatment plant/washeteria, and the school. The remaining heating needs are supported by in-building oil-fired boilers, burning imported heating fuel. Some issues, such as control set points on the oil boilers, need to be resolved before the biomass heating system is used at full capacity. The project objectives of the community biomass boiler system were cost reduction, carbon reduction, community resilience, and economic development. Once fully operational, the cost reduction from decreased fuel oil usage due to support from the biomass boiler system is expected to more than offset the cost of purchasing locally harvested biofuel, resulting in overall savings to the community. Locally sourced wood is considered carbon-neutral, so the biomass boiler system decreases the carbon footprint of heating the community buildings. The project increases resilience by decreasing dependence on heating oil brought in from elsewhere. Lastly, it produces economic development by employing locals to gather the wood burned in the biomass boiler. This project satisfies all of the objectives that HTC set out to achieve.

09 BIOMASS FUELS↗

DOE OSTI2022

Predictive models enhance feedstock quality of corn stover via air classification

Feedstock heterogeneity is a fundamental obstacle to cost-competitive biobased products. Agricultural products like corn stover have anatomical components that vary in their chemical composition, mechanical properties, structure, and response to chemical and biological treatments. A technique that can enrich streams in select anatomical fractions would allow a tailored deconstruction approach to increase overall process efficiency. Air classification can be leveraged for such refining, however, fundamental characterization and understanding of the particle properties that underly the physics of air classification are only modestly documented. Here, we determine fundamental particle properties including mass-to-area ratio, drag coefficient, and partition velocity that describe how anatomical tissues of corn stover behave during air classification. In this work, mass-to-area ratios of anatomical tissues vary by nearly two orders of magnitude from 2.3 mg/mm 2 for cob to 0.04 mg/mm 2 for leaf. Drag coefficients of longer, fibrous materials (i.e., rind, husk, and sheath) are shown to correlate with particle area (p-value < 0.001) whereas granular tissues (i.e., cob, pith, and leaf) correlate better with mass-to-area ratio (p-values < 0.001). When compared to experimental observations, a simulated two-stage air classification and size reduction scenario predicts the overall partitioning of anatomical tissues within 15% for pith, husk, rind, and cob tissues. The model predicts an air-classified fraction preferentially enriched in cob (purity = 20%), rind (purity = 74%), and pith (purity = 4.5%) with a mass yield of 47%. Empirical relations for these properties can be used to predict the partitioning of corn stover during air classification based on anatomical type and size.

09 BIOMASS FUELS↗

DOE OSTI2021

Biofouling of filtration membranes in wastewater reuse: In situ visualization with confocal laser scanning microscopy

The filtration membranes utilized in advanced treatment of municipal wastewater are prone to biological fouling. Permeability loss and water recovery limitations due to fouling necessitate additional pretreatment and membrane cleaning, which raise the cost of water reuse. Better fouling mitigation calls for a deeper understanding of biofilm behavior on water reuse membranes. This study uses confocal microscopy to monitor biofouling under realistic conditions. To simulate water reuse, a miniature flow cell with microfiltration and ultrafiltration membranes was operated under typical filtration conditions using secondary effluent from California's East Bay Municipal Utility District. The growing biofilms were stained for extracellular polymeric substances and live and dead cells, and they were monitored in situ under filtration conditions with a confocal laser scanning microscope to produce 2-D and 3-D images. In situ image series revealed biofilm growth and removal processes including internal and external fouling, extracellular polymeric substance production, wrinkling, delamination, and film re-deposition. Additionally, changes in biofilm morphology between in situ and ex situ images highlighted limitations of ex situ imaging. Here, these results provide insight into the physical and biological mechanisms of biofouling in hopes of informing the development of improved techniques for biofouling mitigation.

ultrafiltration↗

DOE OSTI2025

Remediation and upcycling of microplastics by algae with wastewater nutrient removal and bioproduction potential

Microplastics have emerged as major environmental hazards that require efficient, cost-effective, and sustainable remediation technologies. This study introduces an integrative platform for the remediation and upcycling of microplastics by algae, while synergizing with plastic upcycling, wastewater treatment, and algal production. The strategy employs a mechanism that enhances hydrophobic interactions between the cell surface and microplastics, enabling rapid aggregation and removal. The platform achieves a superior microplastic removal efficiency of 91.4% within 1 hour, with a capacity of 0.1-gram microplastic per gram of biomass. Furthermore, the study demonstrates an upcycling strategy that converts microplastics-enriched cyanobacteria into plastic composites with unique performance. This work also integrates microplastic removal with cyanobacterial bioproduction and wastewater treatment, offering an approach that synergizes remediation with these value-added processes. Ultimately, this platform provides a viable and sustainable pathway to address microplastic pollution by creating value through plastic upcycling, wastewater nutrient removal, and CO 2 -based bioproduction.

09 BIOMASS FUELS↗

DOE OSTI2021

Processing Aleatory and Epistemic Uncertainties in Experimental Data From Sparse Replicate Tests of Stochastic Systems for Real-Space Model Validation

This paper presents a practical methodology for propagating and processing uncertainties associated with random measurement and estimation errors (that vary from test-to-test) and systematic measurement and estimation errors (uncertain but similar from test-to-test) in inputs and outputs of replicate tests to characterize response variability of stochastically varying test units. Also treated are test condition control variability from test-to-test and sampling uncertainty due to limited numbers of replicate tests. These aleatory variabilities and epistemic uncertainties result in uncertainty on computed statistics of output response quantities. The methodology was developed in the context of processing experimental data for “real-space” (RS) model validation comparisons against model-predicted statistics and uncertainty thereof. The methodology is flexible and sufficient for many types of experimental and data uncertainty, offering the most extensive data uncertainty quantification (UQ) treatment of any model validation method the authors are aware of. It handles both interval and probabilistic uncertainty descriptions and can be performed with relatively little computational cost through use of simple and effective dimension- and order-adaptive polynomial response surfaces in a Monte Carlo (MC) uncertainty propagation approach. A key feature of the progressively upgraded response surfaces is that they enable estimation of propagation error contributed by the surrogate model. Sensitivity analysis of the relative contributions of the various uncertainty sources to the total uncertainty of statistical estimates is also presented. Finally, the methodologies are demonstrated on real experimental validation data involving all the mentioned sources and types of error and uncertainty in five replicate tests of pressure vessels heated and pressurized to failure. Simple spreadsheet procedures are used for all processing operations.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2020

Proven Technologies for the Solidification of Complex Liquid Radioactive Waste (LRW): Global Case Studies of Applications and Disposal Options - 20424

Legacy radioactive waste streams from the Cold War still exist and newly generated waste streams from nuclear power plants and research institutes go untreated and expose environmental hazards at many nuclear sites. The nature of the waste is diverse, depending upon the source or the process from which it originated. The most problematic waste streams include complex liquids such as organic (tri-butyl-phosphate TBP) solutions contaminated with Pu and U isotopes, mixed sludge types, high acid radioactive waste, H-3 contaminated organic and aqueous streams, etc. Technological, environmental and economic challenges exist for the treatment and disposal of such waste streams. A proven technology that has been applied to LRW on a global basis provides one option as a low-cost solution to legacy streams and small volume, highly complex LRW frequently found during decommissioning at nuclear power plants and weapons sites. The engineered polymer technology from Nochar, USA, is capable of solidifying standard and highly complex LLW and ILW waste streams for interim or final storage, or for incineration. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2024

Review of solar-enabled desalination and implications for zero-liquid-discharge applications

Abstract The production of freshwater from desalinating abundant saline water on the planet is increasingly considered a climate change adaptation measure. Yet, there are challenges associated with the high cost, intensive energy demand, and environmental implications of desalination. Effective integration of solar energy generation and freshwater production can address both issues. This review article highlights recent key advances in such integration achieved in a joint-research university-national laboratory partnership under the auspices of the United States Department of Energy and parallel efforts worldwide. First, an overview of current and emerging desalination technologies and associated pretreatment, brine treatment, and valorization technologies that together can result in zero-liquid-discharge systems is presented, and their technological readiness levels are evaluated. Then, advanced modeling techniques and new software platforms that enable optimization of solar-desalination applications with the dual objective of cost and environmental impact minimization are discussed.

14 SOLAR ENERGY↗

DOE OSTI2024

Modeling prebiotic chemistries with quantum accuracy at classical costs

Molecular Dynamics (MD) simulations using classical force-fields are commonly employed in numerous scientific investigations. However, many natural processes involve bond breaking and quantum forces. This complexity is compounded by the presence of multiple competing length and timescales. For example, accurately modeling the thermodynamics and dynamics of a chemical reaction requires accounting for the concerted movements of numerous solvent molecules and ions with their own fast or slow timescales. While widely used static Density Functional Theory (DFT) calculations at 0 temperature can be beneficial for such investigations, they do not account for dynamics, and lack precision in describing the molecular environments. They particularly fail at correct, rigorous treatments of finite-temperature fluctuations, and thus generalization to experimentally relevant conditions. In PNAS Benayad et al develop a scalable, generalizable approach for designing Neural Network Potentials (NNPs) that can handle chemical reactivity in solvated systems with quantum accuracy at classical costs. Specifically, they study phosphoester bond formation and rupture, which is fundamentally relevant to the Phosphorus-Oxygen bond formation central to life, and especially for the RNA world hypothesis. The framework developed here has the potential to generalize to different chemical reactions of energy and biological relevance.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Anode Upcycling via Tailored Solvent Treatment

To achieve a truly closed-loop direct recycling process for lithium-ion batteries, all component materials must be recovered. To date, direct recycling method development has primarily focused on the high-value transition-metal cathode materials, while the inherently lower-value graphite has been challenging to recover in a cost-effective manner. However, end-of-life graphite contains a unique engineered value due to the presence of the solid electrolyte interphase (SEI). Growth of the SEI during the cell's active lifetime stabilizes the electronically reactive graphite surface through an irreversible consumption of Li, and thus necessitates both excess lithiation of the cathode and a costly and time-intensive formation procedure during manufacturing. An optimized pre-formed SEI that capitalizes on existing SEI components from end-of-life batteries has the potential to significantly reduce cathode lithiation requirements and eliminate the critical bottleneck of formation cycling during cell remanufacturing. Further, retaining Li at the anode obviates the need for a separate Li leaching and recovery step, improving the overall efficiency of the direct recycling line. In this work, we present a novel approach to "upcycling" spent graphite through use of tailored chemical treatment to remove adverse (i.e., highly resistive and/or poorly passivating) SEI species while retaining beneficially passivating components. We have explored a rational set of solvents spanning a range of polarity, proticity, and molecular size to evaluate structure-property-performance relationships between applied solvent(s), removed and remaining SEI species, and electrochemical response of the resulting graphite product. Further, we have developed and optimized a robust and holistic analysis procedure that couples symmetric-cell electrochemical testing, multi-modal materials characterization, and advanced electrochemical modeling. These analysis results inform a set of correlative metrics for graphite performance relative to both solvent properties and upcycled SEI composition. We demonstrate effective tunability in the residual SEI composition by varying solvent identity and concentration, and report on several promising solvent systems that achieve comparable or performance to pristine graphite.

anode recycling↗

DOE OSTI2021

Atomic Layer Deposition for Improved Biomass Conversion Catalysts

Heterogeneous catalysts are a key enabler of the transition towards a sustainable, bio-based economy for fuels and chemicals. However, the harsh conditions in many biomass conversion processes lead to nanoparticle sintering, support collapse, and metal leaching in conventional PGM catalysts. Next-generation catalysts must be developed to address these stability challenges. This presentation will discuss ongoing work between the Catalytic Carbon Transformation and Scale-Up Center at NREL and various industrial partners to develop scalable and cost-effective atomic layer deposition (ALD) coatings for improving the performance of biomass conversion catalysts. The substantial focus will be devoted to the benefits of TiO2 ALD coatings on supported Pd hydrogenation catalysts. Ten cycles of TiO2 ALD were found to dramatically improve the activity of a conventional Pd/Al2O3 catalyst towards aromatic hydrogenation, despite partial coverage of the Pd sites by the ALD layer. Subsequent advanced characterization and atomic-scale computational modeling revealed that the ALD coating weakened the adsorption strength of hydrogenation surface intermediates, leading to higher reaction rates. Reaction testing after exposure to sulfur impurities, high temperature oxidation, and hydrothermal treatment demonstrated the improved stability of the ALD-coated catalyst. Additionally, the ALD synthesis process was found to be scalable over two orders of magnitude with minimal deviation in synthesized catalyst properties. These results were contextualized with cost models of industrial ALD coating and aromatic hydrogenation processes to further refine the value proposition of ALD coatings. Given the demonstrated improvements in hydrogenation, TiO2 ALD coatings have also been applied to supported Pt catalysts for use in other biomass conversion reactions, such as hydrodeoxygenation for the production of sustainable aviation fuel (SAF) and the oxidation of glucose to bio-derived gluconic acid.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

DOE OSTI2021

Atomic Layer Deposition for Improved Biomass Conversion Catalysts

atomic layer deposition↗

DOE OSTI2021

Atomic Layer Deposition for Improved Biomass Conversion Catalysts

Heterogeneous catalysts are a key enabler of the transition towards a sustainable, bio-based economy for fuels and chemicals. However, the harsh conditions in many biomass conversion processes lead to nanoparticle sintering, support collapse, and metal leaching in conventional PGM catalysts. Next-generation catalysts must be developed to address these stability challenges. This presentation will discuss ongoing work between the Catalytic Carbon Transformation & Scale-Up Center at NREL and various industrial partners to develop scalable, cost-effective atomic layer deposition (ALD) coatings for improving the performance of biomass conversion catalysts. Substantial focus will be devoted to the benefits of TiO2 ALD coatings on supported Pd hydrogenation catalysts. Ten cycles of TiO2 ALD were found to dramatically improve the activity of a conventional Pd/Al2O3 catalyst towards aromatic hydrogenation, despite partial coverage of the Pd sites by the ALD layer. Subsequent advanced characterization and atomic-scale computational modeling revealed that the ALD coating influenced the adsorption strength of hydrogenation surface intermediates in unexpected ways, leading to higher reaction rates. Reaction testing after exposure to sulfur impurities, high temperature oxidation, and hydrothermal treatment demonstrated the improved stability of the ALD-coated catalyst. Additionally, the ALD synthesis process was found to be scalable over two orders of magnitude with minimal deviation in synthesized catalyst properties. These results were contextualized with cost models of industrial ALD coating and aromatic hydrogenation processes to further refine the value proposition of ALD coatings. Given the demonstrated improvements in hydrogenation, TiO2 ALD coatings have also been applied to supported Pt catalysts for use in other biomass conversion reactions, such as hydrodeoxygenation for production of sustainable aviation fuel (SAF) and the oxidation of glucose for bio-derived gluconic acid. Recent findings from these experimental campaigns will also be shared. ALD technology holds great potential in the development of next-generation catalysts for biofuels and bioproducts and this work constitutes an important examination of the impact of ALD coatings in a variety of reaction environments.

bioenergy↗

DOE OSTI2025

The Singlet–Triplet Gap of Cyclobutadiene: The CIPSI-Driven CC( P ; Q ) Study

An accurate determination of singlet−triplet gaps in biradicals, including cyclobutadiene in the automerization barrier region where one has to balance the substantial nondynamical many-electron correlation effects characterizing the singlet ground state with the predominantly dynamical correlations of the lowest-energy triplet, remains a challenge for many quantum chemistry methods. High-level coupled-cluster (CC) approaches, such as the CC method with a full treatment of singly, doubly, and triply excited clusters (CCSDT), are often capable of providing reliable results, but routine application of such methods is hindered by their high computational costs. We have recently proposed a practical alternative to converging the CCSDT energetics at small fractions of the computational effort, even when electron correlations become stronger and connected triply excited clusters are larger and nonperturbative, by merging the CC(P;Q) moment expansions with the selected configuration interaction methodology abbreviated as CIPSI. We demonstrate that one can accurately approximate the highly accurate CCSDT potential surfaces characterizing the lowest singlet and triplet states of cyclobutadiene along the automerization coordinate and the gap between them using tiny fractions of triply excited cluster amplitudes identified with the help of relatively inexpensive CIPSI Hamiltonian diagonalizations.

Basis sets↗