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DOE OSTI2026

Alternating salt and freshwater floods of coastal soils impact soil structure, hydraulic properties, and oxygen dynamics

Coastal soils are increasingly impacted by hydrologic intensification in the form of rising sea level and flooding from storm surges and precipitation. Alternating saltwater (SW) and freshwater (FW) exposure has the potential to disperse colloids, which can lead to disintegration of soil structure, clogging of pore spaces, and reduction in ecologically and biogeochemically important functions like infiltration or gas exchange. To investigate how hydrologic intensification affects soil structure and oxygen dynamics, we conducted a series of laboratory-based flood simulations. Intact soil cores of the A and B horizons (22 total) from the toe slope of an upland coastal forest along the western shore of Chesapeake Bay. We subjected the cores to 24 h of saturation with either FW or alternating brackish SW and FW, with a 24-h draining event in between flood events. Oxygen diffusion into soil during draining was reduced by up to 30% for soils flooded alternating SW-FW compared to soils flooded only with FW. We attributed the reduced oxygen diffusion to clogging of smaller pores by colloids, with colloid redistribution observed as an increase in specific surface area down the core profile of up to 59%. After three SW-FW floods (six floods total), there were significant changes in pore size distribution, significant redistribution of colloids, and the A horizon became sodic. We concluded that a small number of SW flooding events can induce a measurable change in soil physical properties that directly impacts the biogeochemical dynamics.

Rod, Kenton A. [Pacific Northwest National Laborat↗

DOE OSTI2026

Biochar–polymer composites for 3D printing: a review

Biochar, a bio-based co-product of biofuel production via thermochemical conversion, holds potential as a filler for polymer composites to reduce costs, improve thermomechanical properties, and aid in environmental remediation. 3D-printed biochar composites have received growing interest over the past few years but have experienced difficulties such as poor layer adhesion and nozzle clogging. Currently, no literature review examines 3D-printed biochar composites and related biochar properties in-depth. This work summarizes and discusses recent studies on 3D-printed polymer and biochar composites and examines their mechanical, thermal, and additional properties that result from each study. Technical challenges in printability, such as nozzle clogging from particle size and biochar aggregation, are also discussed. Furthermore, this work discusses the variability of biochar properties resulting from the pyrolysis conditions and feedstock choice in relation to potential 3D printing outcomes. In particular, several studies reported that high lignin feedstocks could be candidates for 3D printing. The post-processing approaches of the biochar via physical and chemical methods are also introduced. Ball milling appears to hold the most promise for physical treatments due to its tunability of particle size, surface area, and functional groups, while chemical treatments with acids or alkalis are used to tailor biochar porosity and wettability. Overall, it was determined that future research needs to be done relating biochar production and post-processing methods to resulting 3D printing parameters as the number of studies is limited.

Day, Rachel [Auburn University, Auburn, AL]↗

DOE OSTI2021

Integrating helicoid channels for passive control of fiber alignment in direct-write 3D printing

3D printing of fiber-reinforced composites has been receiving increasing attention as an efficient additive approach enabling lightweight, functional, and high-performance components required for industrial applications. The properties of fiber composites significantly depend on internal microstructures, including fiber orientation, distribution, and degree of alignment. Although multiple strategies have been introduced for controlling the fiber composites microstructures, these strategies are mostly active approaches relying on additional control of mechatronics parts, external forces, or intentionally introduced unstable flows inside narrow nozzles. These methods suffer from higher risk of nozzle clogging and requiring extra parts in 3D printing. Here, we introduce helicoid channels into extrusion system as a passive approach to control the fiber alignment without any additional moving parts in direct-write 3D printing. The helicoid channels automatically guide the composite inks and align fibers before flowing into narrow nozzle space, avoiding clogging and improving printability. The analyses indicate that both helicoid surface to volume ratio and helix angle affect the pre-alignment of fibers, leading to tunable mechanical properties of printed fiber-reinforced composites with increased stiffness and strength up to 77.6% and 47.8%, respectively.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Discrete element modeling of granular hopper flow of irregular-shaped deformable particles

Many natural and engineered granular materials have relatively deformable particles. Besides particle size and shape, particle deformability is another salient factor that significantly impacts the material’s flow behavior. Here, in this work, the flow of irregular-shaped deformable particles in a wedge-shaped hopper is investigated using discrete element simulations. A bonded-sphere model is developed to simultaneously capture irregular particle shapes and particle-wise deformations (e.g., compression, deflection, and distortion). Quantitative analysis of the effects of irregular shapes and particle deformations shows that the increase in particle stiffness tends to increase initial packing porosity and decrease the flow rate in the hopper. Rigid particles tend to have clogging issues, whereas deformable particles have less chance to, indicating particle deformation reduces the critical bridging width in the hopper flow. Detailed analysis of stress fields is also conducted to provide insights into the mechanism of particle flow and clogging. Stresses and discharge rates calculated from numerical simulations are compared and show good agreement with Walker’s theory and the extended Beverloo formula. Simulations with various particle shape combinations are also performed and show that the initial packing porosity decreases with an increasing percentage of fibers while the discharge rate has a complex dependency on particle shapes.

09 BIOMASS FUELS↗

DOE OSTI2020

Overcoming the sensitivity vs. throughput tradeoff in Coulter counters: A novel side counter design

We report microfabricated Coulter counters are attractive for point of care (POC) applications since they are label free and compact. However, these approaches inherently suffer from a trade off between sample throughput and sensitivity. The counter measures a change in impedance due to displaced fluid volume by passing cells, and thus the counter's signal increases with the fraction of the sensing volume displaced. Reducing the size of the sensing region requires reductions in volumetric throughput in the absence of increased hydraulic pressure and sensor bandwidth. The risk of mechanical clog formation, rendering the counter inoperable, increases markedly with reductions in the size of the constriction aperture. We present here a microfluidic coplanar Coulter counter device design that overcomes the problem of constriction clogging while capable of operating in microfluidic channels filled entirely with highly conductive sample. The device utilizes microfabricated planar electrodes projecting into one side of the microfluidic channel and is easily integrated with upstream electronic, hydrodynamic, or other focusing units to produce efficient counting which could allow for dramatically increased volumetric and sample throughput. The design lends itself to simple, cost effective POC applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

Transforming polymorphs, melting, and boiling during cookoff of PETN

Transforming polymorphs, melting, and boiling are physical processes that can accelerate decomposition rates during cookoff of PETN and make measurements difficult. For example, splashing liquids from large bubbles filled with decomposition products clog pressure tubing in sealed experiments. Boil over can also extinguish thermal excursions in vented experiments making ignition difficult. For better measurements, we have modified the Sandia Instrumented Thermal Ignition (SITI) experiment to obtain better sealed and vented cookoff data for PETN by reducing the sample size and including additional gas space to prevent clogged tubing and boil over. Ignition times were not affected by 1) increasing the gas space by a factor of 3 in sealed SITI experiments or by 2) venting the decomposition gasses. That is, thermal ignition of PETN is not pressure dependent and the rate-limiting step during PETN decomposition likely occurs in the condensed phase. A simple decomposition model was calibrated using these observations and includes rate acceleration caused by melting and boiling. The model is used to predict internal temperatures, pressurization, and thermal ignition in a wide variety of experiments. Furthermore, the model is also used with SITI data to estimate the previously unreported latent enthalpy (5 J/g) associated with the α (PETN-I) to β (PETN-II) polymorphic phase transformation of PETN.

42 ENGINEERING↗

DOE OSTI2024

SPH Modeling of Biomass Granular Flow: Engineering Application in Hoppers and Augers

Numerical modeling of granular biomass material flow in handling operations is indispensable to decipher flow upsets, commonly manifested as clogging and jamming in hoppers and augers. With a computational tool developed based on smoothed particle hydrodynamics (SPH), we simulated the hopper flow and auger feeding of six granular biomass materials. The good agreement between the experimental and numerical flow rates demonstrated the capability of the developed SPH solver in modeling the complicated flow of granular biomass materials. Further, the impact of physical and numerical parameters is investigated, and the major results show that the hopper flow pattern is controlled by shear band evolution; hopper clogging is collectively influenced by the opening size, wall friction, and material packing, and the impact of material compressibility on the auger feed rate is minimal. These parametric studies validate the solver’s robustness in simulating biomass flow in handling equipment and demonstrate that the SPH computational tool can provide insights about granular flow mechanics to facilitate handling equipment design and optimize handling operations.

09 BIOMASS FUELS↗

DOE OSTI2024

Pore‐Scale Modeling of Reactive Transport with Coupled Mineral Dissolution and Precipitation

Abstract We present a new pore‐scale model for multicomponent advective‐diffusive transport with coupled mineral dissolution and precipitation. Both dissolution and precipitation are captured simultaneously by introducing a phase transformation vector field representing the direction and magnitude of the overall phase change. An effective viscosity model is adopted in simulating fluid flow during mineral dissolution‐precipitation that can accurately capture the velocity field without introducing any empirical parameters. The proposed approach is validated against analytical solutions and interface tracking simulations in simplified structures. After validation, the proposed approach is employed in modeling realistic rocks where mineral dissolution and precipitation are dominant at different locations. We have identified three regimes for mineral dissolution‐precipitation coupling: (a) compact dissolution‐precipitation where dissolution is dominant near the inlet and precipitation is dominant near the outlet, (b) wormhole dissolution with clustered precipitation where dissolution generates wormholes in the main flow paths and precipitation clogs the secondary flow paths, and (c) dissolution dominant where all solid grains are gradually dissolved. In the three regimes, the proposed approach provides reliable porosity‐permeability relationships that cannot be described well by traditional macroscale models. We find that the permeability can increase while the overall porosity decreases when the main flow paths are expanded by dissolution and adjacent pore spaces are clogged by precipitation.

58 GEOSCIENCES↗

DOE OSTI2022

FY2022 Filter Test for TRU Waste Drum Prototype Unit

Continuing last year’s (fiscal year 2021) work, a prototype instrument and an NPI-6 Integrated Work Document (IWD) were developed to assess the functionality of filters on transuranic waste containers (commonly called 55 Gallon ring-top drums) without requiring the removal of the drum lid. The purpose of this work is to determine the air flow and pressure characteristics associated with filter clogging, filter pressure drop at a fixed flow rate, and leakage around the lid seal. The FY22 objectives included: (A) Development of prototype device, (B) Drafting an IWD document, (C) Defining a filter clogging parameter, (D) Assessing filter damage due to over-pressure events, and (E) A path forward to obtain approval of the system safety filters in compliance with P101-16 Industrial Ventilation – non HVACR (LANL 2022).

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2024

Ash Fouling Free Regenerative Air Preheater for Deep Cyclic Operation

The University of Kentucky (UKy) project titled “Ash Fouling Free Regenerative Air Preheater for Deep Cyclic Operation”, DE-FE0031757, was conducted from 8/15/2019 to 8/14/2024 in two Budget Periods. Other participants included PPL Corporation and Black Dragon Double Boiler. The overall goal was to investigate the proposed self-cleaning technology to achieve ash fouling free air preheater operation in a coal-fired power plant, especially during deep cycling. All project deliverables, milestones, and success criteria were met. UKy obtained the following scientific findings. • Temporary and periodic high temperature of heating elements (450 ~ 500 °F) can prevent ash accumulation and maintain air preheater free of clogging. • The ash samples analysis and unit operation provide solid evidence of ABS formed during low load with SCR ammonia slip being the major cause of ash accumulation, and air preheater clogging can be prevented by raising the heating element temperature up to 450 °F~ 500 °F at which ABS is decomposed. • In-situ self-cleaning can be controlled by monitoring temperature and/or presetting fixed number of cleanings per day. Both approaches in pilot testing show positive results for maintaining an ash free state for the air preheater. • Temperature criteria (cold end or gas outlet temperature) for entering self-cleaning service is critical to balance the number of cleaning cycles with maintaining the ash level. • Temperature criteria (cold end or gas outlet temperature) for exiting self-cleaning service is critical to balance the duration of the cleaning cycles with maintaining the ash level.

01 COAL, LIGNITE, AND PEAT↗

DOE OSTI2025

Fluid Mechanics Challenges in Direct-Ink-Writing Additive Manufacturing

Direct-ink writing (DIW) has rapidly become a versatile 3D fabrication method due to its ability to deposit a wide range of complex fluids into customizable 3D geometries. This review highlights key fundamental fluid mechanics and soft matter challenges across the different stages of the DIW printing process. The rheology of fluids and suspensions governs the flow behavior through narrow nozzles, posing questions about extrudability, confined flow dynamics, and clogging mechanisms. Downstream, the formation and deposition of extruded filaments involve extensional flows and potential instabilities, while postdeposition dynamics introduces complexities related to yield stress and structural stability. These stages are inherently interdependent, as optimizing material composition without considering filament stability risks compromising the final structure. As DIW applications expand through advanced ink formulations, developing fundamental fluid mechanics frameworks is essential to replace trial-and-error approaches with predictive design methodologies to enable more precise control and improved reliability of the printing process.

3D printing↗

DOE OSTI2024

Boron‐polymer composites engineered for compression molding, foaming, and additive manufacturing

Abstract Boron (specifically 10 B) is the element of choice to shield thermal neutrons due to its large (n, α) cross‐section; however, very few polymer composites containing high boron concentrations are available. This study aimed to determine the maximum possible amount of boron that could be introduced into a polymer matrix. Diverse manufacturing techniques, ranging from additive manufacturing to compression molding, were employed to fabricate inks and filaments for 3D printing, foams, and flexible pads. Composites using siloxanes, poly(lactic acid), and acrylonitrile butadiene styrene containing up to 80 wt% boron were sucessufully fabricated. The addition of known plasticizers (polyethylene glycol) and reinforcing agents (carbon nanofibers and fumed silica) helped to overcome fabrication problems such as clogging of the printing nozzle or crumbling of compression molded parts. In addition, the thermal‐mechanical properties of these novel boron composites were determined and shown to vary according to boron concentration, presence of additives, and fabrication techniques utilized.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Binder-Free Cnt Cathodes for Li-O 2 Batteries with More Than One Life

Li-O 2 batteries (LOB) performance degradation ultimately occurs through the accumulation of discharge products and irreversible clogging of the porous electrode during the cycling. Electrode binder degradation in the presence of reduced oxygen species can result in additional coating of the conductive surface, exacerbating capacity fading. Herein, a facile method to fabricate free-standing is established, binder-free electrodes for LOBs in which multi-wall carbon nanotubes form cross-linked networks exhibiting high porosity, conductivity, and flexibility. These electrodes demonstrate high reproducibility upon cycling in LOBs. After cell death, efficient and inexpensive methods to wash away the accumulated discharge products are demonstrated, as reconditioning method. The second life usage of these electrodes is validated, without noticeable loss of performance. These findings aim to assist in the development of greener high energy density batteries while reducing manufacturing and recycling costs.

25 ENERGY STORAGE↗

DOE OSTI2021

Tomographic X-ray particle tracking velocimetry

We investigate the feasibility of in-laboratory tomographic X-ray particle tracking velocimetry (TXPTV) and consider creeping flows with nearly density matched flow tracers. Specifically, in these proof-of-concept experiments we examined a Poiseuille flow, flow through porous media and a multiphase flow with a Taylor bubble. For a full 360° computed tomography (CT) scan we show that the specially selected 60 micron tracer particles could be imaged in less than 3 seconds with a signal-to-noise ratio between the tracers and the fluid of 2.5, sufficient to achieve proper volumetric segmentation at each time step. In the pipe flow, continuous Lagrangian particle trajectories were obtained, after which all the standard techniques used for PTV or PIV (taken at visible wave lengths) could also be employed for TXPTV data. And, with TXPTV we can examine flows inaccessible with visible wave lengths due to opaque media or numerous refractive interfaces. In the case of opaque porous media we were able to observe material accumulation and pore clogging, and for flow with Taylor bubble we can trace the particles and hence obtain velocities in the liquid film between the wall and bubble, with thickness of liquid film itself also simultaneously obtained from the volumetric reconstruction after segmentation. While improvements in scan speed are anticipated due to continuing improvements in CT system components, we show that for the flows examined even the presently available CT systems could yield quantitative flow data with the primary limitation being the quality of available flow tracers.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2025

Utilization of Hemp Processing Waste for 3D Printing of Biocomposites

Unlike stem biomass, the residues after the extraction of cannabidiol (CBD) oil from hemp flower are challenging to utilize because of their high extractive content (~ 40%, mainly lipids) and are typically considered waste and landfilled. This study presented a novel approach to effectively valorize this underutilized hemp processing waste via chemical processing for three-dimensional (3D) printing applications. Hemp processing waste was processed with sodium hydroxide (NaOH) to control extractives for solving nozzle clogging and then applied as a biofiller in polylactic acid (PLA) composites to improve the mechanical strength. The novelty of this work lies in demonstrating that controlled extractive removal via NaOH treatment not only improves processability but also enhances mechanical performance in 3D-printed biocomposites. We systematically investigated the effect of the processed biofiller content (2.5–10 wt%) on the mechanical and thermal properties of the biocomposites. The decrease in the content of extractives reduced the non-structural components and improved the surface compatibility of the hemp waste with the PLA matrix, thereby enhancing the polymer-biofiller interactions. The best performance was achieved at 2.5 wt% loading, where Young’s modulus increased from 2.3 GPa to 2.6 GPa and tensile strength from 42.7 MPa to 48.8 MPa. Interestingly, the complete removal of extractives also reduced the mechanical strength of their biocomposites, indicating the interfacial adhesion effects of extractives. Furthermore, this study provides new insights into balancing extractive content for optimal mechanical properties, offering a sustainable solution for waste valorization in additive manufacturing.

Additive manufacturing↗

DOE OSTI2023

Pressure-based process monitoring of direct-ink write material extrusion additive manufacturing

As additive manufacturing (AM) has become a reliable method for creating complex and unique hardware rapidly, the quality assurance of printed parts remains a priority. In situ process monitoring offers an approach for performing quality control while simultaneously minimizing post-production inspection. For extrusion printing processes, direct linkages between extrusion pressure fluctuations and print defects can be established by integrating pressure sensors onto the print head. In this work, the sensitivity of process monitoring is tested using engineered spherical defects. Pressure and force sensors located near an ink reservoir and just before the nozzle are shown to assist in identification of air bubbles, changes in height between the print head and build surface, clogs, and particle aggregates with a detection threshold of 60–70% of the nozzle diameter. Visual evidence of printed bead distortion is quantified using optical image analysis and correlated to pressure measurements. Importantly, this methodology provides an ability to monitor the quality of AM parts produced by extrusion printing methods and can be accomplished using commonly available pressure-sensing equipment.

36 MATERIALS SCIENCE↗

DOE OSTI2023

A deep learning upscaling framework: Reactive transport and mineral precipitation in fracture-matrix systems

Pore-scale modeling has limited applicability at large scales due to its high computational cost. One common approach to upscale pore-scale models is the use of effective medium theories, which homogenize small-scale features in a porous structure and characterize the medium by macroscale properties (e.g., permeability) and equations (e.g., Darcy’s law). However, there are classes of physical processes for which effective medium approximations may become inaccurate, e.g., mineral precipitation and clogging during reactive transport. We have developed a deep learning upscaling framework, in which pore-scale modeling is directly employed in macroscale systems, without relying on effective medium approximations. The upscaling framework is first developed for general multiscale systems and then applied to modeling reactive transport with mineral precipitation in the altered layer in fracture-matrix structures. Solute transport from the fractures to the matrix is modeled as a wall boundary condition for the fractures, which, in turn, is predicted by recurrent neural networks using the concentration histories at the fracture-matrix boundary. Specifically, we consider a meter-scale fracture network embedded in sandstones, where the smallest feature is at the micron scale. Here the proposed framework allows us to span five orders of magnitude in length scales by capturing mineral precipitation in the altered layer of the rock matrix at the pore scale across the entire meter-scale fracture network.

42 ENGINEERING↗

DOE OSTI2025

Interactive multiscale modeling to bridge atomic properties and electrochemical performance in Li-CO 2 battery design

Li-CO 2 batteries are promising energy storage systems due to their high theoretical energy density and CO 2 fixation capability, relying on reversible Li 2 CO 3 /C formation during discharge/charge cycles. Here, we present a multiscale modeling framework integrating Density Functional Theory (DFT), Ab-Initio Molecular Dynamics (AIMD), classical Molecular Dynamics (MD), and Finite Element Analysis (FEA) to investigate atomic and cell-level properties. The considered Li-CO 2 battery consists of a lithium metal anode, an ionic liquid electrolyte, and a carbon cloth cathode with Sb 0.67 Bi 1.33 Te 3 catalyst. DFT and AIMD determined the electrical conductivities of Sb 0.67 Bi 1.33 Te 3 and Li 2 CO 3 using the Kubo–Greenwood formalism and studied the CO 2 reduction mechanism on the cathode catalyst. MD simulations calculated the CO 2 diffusion coefficient, Li + transference number, ionic conductivity, and Li + solvation structure. The FEA model, parameterized with atomistic simulation data, reproduced the available experimental voltage–capacity profile at 1 mA/cm 2 and revealed spatio-temporal variations in Li 2 CO 3 /C deposition, porosity, and CO 2 concentration dependence on discharge rates in the cathode. Accordingly, Li 2 CO 3 can form large and thin film deposits, leading to dispersed and local porosity changes at 0.1 mA/cm 2 and 1 mA/cm 2 , respectively. The capacity decreases exponentially from 81,570 mAh/g at 0.1 mA/cm 2 to 6200 mAh/g at 1 mA/cm 2 , due to pore clogging from excessive discharge product deposition that limits CO 2 transport to the cathode interior. Therefore, the performance of Li-CO 2 batteries can be improved by enhancing CO 2 transport, regulating Li 2 CO 3 deposition, and optimizing cathode architecture.

Battery performance↗