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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 559 records · Page 31
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Enabling Ultra-Compact, Lightweight, Efficient, and Reliable 6.6 kW On-Board Bi-Directional Electric Vehicle Charger with Advanced Topology and Control

The research explored new topologies, control methods, mechanical integration, and thermal management methods for electric vehicle (EV) on-board chargers. The team investigated capacitor-based power conversion, leveraging the high energy densities inherent to capacitive energy storage compared to inductive methods. The proposed topologies simultaneously enabled high power density and high efficiency of the design. The proposed architecture was demonstrated in a 6.6 kW bi-directional charger prototype. The research pursued several directions to improve system performance. Innovative topologies were studied for both the main power conversion stage as well as the single-phase twice-line-frequency energy buffer. To ensure robust and efficient operation, new control methods were developed to integrate these two subsystems. To achieve high power density in the full system solution, the mechanical structure of the charger is highly optimized to maximally fill the converter box volume. In parallel with the mechanical design effort, the converter was packaged with high-performance cooling methods which removed heat from key areas of power dissipation in the converter. The thermal management system was optimized to minimize its weight and volume, ultimately motivating the design of a custom additively manufactured cold-plate. The full system achieves a peak power of 7 kW with less than 0.3% total harmonic distortion (THD) and greater than 0.994 power factor in power factor correction (PFC) operation, corresponding to a total box-volume power density of 47.9 kW/L and gravimetric power density of 24.6 W/g. The system achieves a peak efficiency of 98.9%, with 97.9% efficiency at maximum power.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2020

Understanding the origin of softness in structurally tailored and engineered macromolecular (STEM) gels: A DPD study

Structurally tailored and engineered macromolecular (STEM) gels are polymer networks containing a primary network (the “STEM-0” gel) and side chains that are anchored to this network (forming the “STEM-1” gel). The ability to vary the features of the side chains provides a robust means of tailoring the macroscopic properties of the material. We use dissipative particle dynamics (DPD) simulations to determine the mechanical response of STEM-1 gels to uniaxial compression for various values of the side chain length, n sc . While the Young’s modulus of the material is significantly decreased with increasing n sc (at a fixed density of grafted side chains), above a certain saturation value, increasing n sc does not lead to any further softening of the sample. Using the simulations, we calculate the relevant stresses, which are related to the Young’s modulus and the number of entanglements in the network. We show that the backbone chains become more spread out upon addition of sidechains, leading to a decrease in the physical entanglements between backbone segments. This observation accounts for the decrease of stress in the backbone network and the softening of the networks through the addition of sidechains. For long chains, however, the number density of physical crosslinks between side chains is independent of side chain length; this observation explains the observed stress saturation in the STEM-1 gels. Our approach allows us to correlate the molecular architecture of the gels to the resultant macroscopic mechanical behavior and provide guidelines for fabricating STEM gels with well-defined mechanical properties, which allow the materials to be used for a variety of applications.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Bimetallic Ir x Pb nanowire networks with enhanced electrocatalytic activity for the oxygen evolution reaction

Metallic nanowire networks (MNNs) have attracted increasing attention due to their high surface area and tunable compositions. Although enormous efforts have been devoted to preparing noble metal MNNs with different compositions, the composition optimization and the formation mechanism of Ir-based MNNs have not been thoroughly investigated. Here, this work presents a facile method for synthesizing robust Ir-based bimetallic MNNs by chemical reduction. As unveiled by our characterization, the network structure is constructed by ultrafine nanowires evolved from aggregated nanoparticles. The element analysis confirms the even distribution of Pb and Ir elements. The introduction of Pb is found to be beneficial to the stable formation of Ir x Pb MNNs in the sol–gel process. By tuning the precursor ratio of Ir and Pb, the optimized Ir x Pb catalyst delivers an enhanced oxygen evolution reaction (OER) performance in acid media (307 mV at 10 mA cm −2 ), which is superior to that of the commercial IrO 2 catalyst. Besides, due to the robust structure of the Ir x Pb MNNs, excellent OER durability is observed in the accelerated durability test (ADT) (2000 cycles).

Bimetallic↗
DOE OSTI2020

A sensitive and robust thin-film x-ray detector using 2D layered perovskite diodes

Solid-state radiation detectors, using crystalline semiconductors to convert radiation photons to electrical charges, outperform other technologies with high detectivity and sensitivity. Here, we demonstrate a thin-film x-ray detector comprised with highly crystalline two-dimensional Ruddlesden-Popper phase layered perovskites fabricated in a fully depleted p-i-n architecture. It shows high diode resistivity of 10 12 ohm·cm in reverse-bias regime leading to a high x-ray detecting sensitivity up to 0.276 C Gy air –1 cm –3 . Such high signal is collected by the built-in potential underpinning operation of primary photocurrent device with robust operation. The detectors generate substantial x-ray photon–induced open-circuit voltages that offer an alternative detecting mechanism. Furthermore, our findings suggest a new generation of x-ray detectors based on low-cost layered perovskite thin films for future x-ray imaging technologies.

47 OTHER INSTRUMENTATION↗
DOE OSTI2021

Charged skyrmions and topological origin of superconductivity in magic-angle graphene

Topological solitons, a class of stable nonlinear excitations, appear in diverse domains as in the Skyrme model of nuclear forces. Here, we argue that similar excitations play an important role in a remarkable material obtained on stacking and twisting two sheets of graphene. Close to a magic twist angle, insulating behavior is observed, which gives way to superconductivity on doping. Here, we propose a unifying description of both observations. A symmetry breaking condensate leads to the ordered insulator, while topological solitons in the condensate—skyrmions—are shown to be charge 2 e bosons. Condensation of skyrmions leads to a superconductor, whose physical properties we calculate. More generally, we show how topological textures can mitigate Coulomb repulsion and provide a previously unexplored route to superconductivity. Our mechanism not only clarifies why several other moiré materials do not show superconductivity but also points to unexplored platforms where robust superconductivity is anticipated.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Unlocking the distinctive enzymatic functions of the early plant biomass deconstructive genes in a brown rot fungus by cell-free protein expression

ABSTRACT Saprotrophic fungi that cause brown rot of woody biomass evolved a distinctive mechanism that relies on reactive oxygen species (ROS) to kick-start lignocellulosic polymers’ deconstruction. These ROS agents are generated at incipient decay stages through a series of redox relays that shuttle electrons from fungus’s central metabolism to extracellular Fenton chemistry. A list of genes has been suggested encoding the enzyme catalysts of the redox processes involved in ROS’s function. However, navigating the functions of the encoded enzymes has been challenging due to the lack of a rapid method for protein synthesis. Here, we employed cell-free expression system to synthesize four redox or degradative enzymes, which were identified, by transcriptomic data, as conserved players of the ROS oxidation phase across brown rot fungal species. All four enzymes were successfully expressed and showed activities that enable confident assignment of function, namely, benzoquinone reductase (BQR), ferric reductase, α-L-arabinofuranosidase (ABF), and heme-thiolate peroxidase (HTP). Detailed analysis of their catalytic features within the context of brown rot environments allowed us to interpret their roles during ROS-driven wood decomposition. Specifically, we validated the functions of BQR as the driver redox enzyme of Fenton cycles and reconstructed its interactions with the co-occurring HTP or laccase and ABF. Taken together, this research demonstrated that the cell-free expression platform is adequate for synthesizing functional fungal enzymes and provided an alternative route for the rapid characterization of fungal proteins, escalating our understanding of the distinctive biocatalyst system for plant biomass conversion. IMPORTANCE Brown rot fungi are efficient wood decomposers in nature, and their unique degradative systems harbor untapped catalysts pursued by the biorefinery and bioremediation industries. While the use of “omics” platforms has recently uncovered the key “oxidative-hydrolytic” mechanisms that allow these fungi to attack lignocellulose, individual protein characterization is lagging behind due to the lack of a robust method for rapid synthesis of crucial fungal enzymes. This work delves into the studies of biochemical functions of brown rot enzymes using a rapid, cell-free expression platform, which allowed the successful depictions of enzymes’ catalytic features, their interactions with Fenton chemistry, and their roles played during the incipient stage of brown rot when fungus sets off the reactive oxygen species for oxidative degradation. We expect this research could illuminate cell-free protein expression system’s use to fulfill the increasing need for functional studies of fungal enzymes, advancing the discoveries of novel biomass-converting catalysts.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2025

Parallelizing autotuning for HPC applications: Unveiling the potential of the speculation strategy in Bayesian optimization

In the exascale computing era, tuning High-Performance Computing (HPC) applications has become a significant computational challenge. Although Bayesian optimization (BO) has emerged as a promising tool for HPC performance tuning, the BO workflow is inherently sequential (i.e., one function evaluation at a time) and cannot leverage the huge amount of parallel resources present in modern supercomputers, resulting in a considerable underutilization of their computational capabilities. This paper explores the trade-off between search quality and parallelism in BO, investigating a diverse set of methods. Building upon both previous approaches from the literature and novel methodologies introduced in this work, our study provides a deep analysis to accelerate BO performance tuning. By examining a set of synthetic functions and practical HPC applications, our exploration analyzes the interaction among various BO methods for parallelization, the quantity of parallel resources, the runtime distribution of target HPC applications, and the costs associated with different search orchestration mechanisms that have been overlooked in previous studies. Compared to sequential BO, our novel methodology achieves comparable quality while demonstrating robust scalability in search time as the amount of parallel resources increases; it also outperforms a state-of-the-art tuner, which supports parallelization, achieving up to 3.67x faster search time. We provide high-value insights for practitioners seeking to leverage the power of parallel computing for efficient HPC application tuning. Additionally, to further assist researchers in accelerating the performance tuning of their HPC applications, we provide an extension of an existing open-source tuning framework that incorporates our methods.

Bayesian optimization↗
DOE OSTI2023

Elevating the Practical Application of Sodium-Ion Batteries through Advanced Characterization Studies on Cathodes

Sodium-ion batteries (SIBs) have emerged as promising alternatives to their lithium-ion counterparts due to the abundance of sodium resources and their potential for cost-effective energy storage solutions. The chemistry for SIBs has been investigated since the 1980s, but it went through a slow research and development process. Recently, there has been an acceleration in technology maturation due to a supply chain crisis originating from unequal resource distribution and sustainability and safety concerns regarding lithium-ion batteries. However, the practical application of SIBs has been hindered primarily by challenges related to cathode materials, specifically, surface and structural stabilities in different conditions. Through the integration of advanced techniques such as in situ spectroscopy, operando diffraction, and high-resolution microscopy, a comprehensive understanding of the cathode’s dynamic behavior and degradation mechanisms can be achieved. The identified structural modifications, phase transitions, and degradation pathways offer critical insights into the design of robust cathode materials with prolonged cycling stability, fast charging capability, high energy density, great low-temperature performance, and safety. This review underscores the pivotal role of cutting-edge characterization techniques in guiding the development of high-performance sodium-ion batteries, thereby fostering the realization of sustainable and efficient energy storage solutions for diverse technological applications.

25 ENERGY STORAGE↗
DOE OSTI2024

Hydropower Black Start: A Guidebook for Retrofitting Grid Dependent Hydropower

Not all United States (US) hydropower plants were designed to provide black start, but they are increasingly needed to uphold resilience in the evolving electric grid. This guidance is designed to help understand the minimal retrofits required for grid dependent hydropower (GDH) plants behind the point of interconnection (POI). For distribution connected hydropower plants or those with dedicated cranking paths, such upgrades can be sufficient for the plant to provide black start. For others, more coordination with the transmission system operator will be needed. This guidebook answers a number of questions relevant to retrofitting hydropower plants with black start capabilities. For example, the guidebook answers: • How flexible do the wicket gate controls need to be? • Who needs to do hydro governor model validation, why, and how? • How robust and flexible do the excitation and AVR controls need to be? • What protection settings need to be adjusted? • What relay(s) will need to be bypassed or overridden and at what risk? • What is the electrical energy demand of the station load or auxiliary power systems? • What should the strategy to energize transformer(s) along cranking path to address inrush currents be? • How should the critical load restoration be sequenced? In addition to outlining the specifications that hydropower plants need to meet for each component to be able to perform black start, this guidebook provides a set of case studies for specific upgrades needed at actual plants. Between the case studies of plants that have already performed black start retrofits and the examples of how this guidebook can be applied to scope future retrofits, five key themes have been identified for retrofit needs. 1. Protection needs “black start” mode: hydropower plants that are not designed with black start capabilities will have protections that prevent them from interconnecting to a “dead bus.” These protections will need to be overridden in every retrofit case and a separate black start mode should be established so that operators can safely switch between black start and grid connected modes, minimizing the risk to the plant. 2. Wicket gates need modern controls: digital governors accelerate the parameter tuning process and gate position sensors improve controllability, so plants with mechanical governors should be upgraded. Furthermore, a black start and islanding mode should be established for controls to maximize plant performance. 3. Robust excitation support: the DC system or excitation generator needs to be reliable enough to form and sustain the rotor electromagnetic field. These systems are typically undersized in plants that were not designed for black start, so they will need to be upgraded. 4. Turbine-governor model validation and operator training: validation of a standard hydro governor model is needed to characterize the dynamic response (i.e., inertial and primary frequency response) of the GDH. This is required for control development and old hydropower plants often have outdated or incorrect models. Operator training is also typically required to ensure the hardware retrofits are utilized correctly during the black start process. 5. Transformer and cranking path energization: any upgradation and control adjustment in front of the POI will depend upon the existing interconnection. Coordination with the transmission or distribution operator may be required.

13 HYDRO ENERGY↗
DOE OSTI2020

Robust galactomannan/graphene oxide film with ultra-flexible, gas barrier and self-clean properties

Here, this study examines a facile technology to manufacture food packaging alternatives with superior mechanical, ultra-flexible, gas barrier and self-cleaning properties, based on green and benign starting materials. A novel galactomannan (GM) was isolated from the Sesbania cannabina seeds, which was used as a matrix for the fabrication of GM-based films. Inspired by the brick-and-mortar structure of natural nacre, a facile method was adopted to fabricate an artificial nacre based on the self-assembly of GM and borate crosslinked graphene oxide (GO). These GM/GO composites are ultra-flexible, which can be folded into various shapes. The tensile strength reached 135.54 MPa which is 2.40 times that of the pure GM film. In addition, after coating with the poly(dimethylsiloxane) (PDMS), these films became hydrophobic (WCA around 120°) with self-cleaning properties. Our study further revealed that the oxygen and water vapor permeabilities were improved with the introduction of GO and PDMS coating.

36 MATERIALS SCIENCE↗
DOE OSTI2025

A general kinetic framework for dislocation mobility derived from probabilistic cellular automaton simulations of the kink-pair mechanism

Dislocation mobility laws are essential components of dislocation-density-based crystal plasticity models. For dislocations governed by the kink-pair mechanism, however, existing formulations are typically limited to specific regimes due to the com plex interplay between stochastic kink-pair nucleation and lateral kink migration. In this work, we develop a general kinetic framework that expresses the average dislocation velocity as a function of mechanism-level variables: positive/negative kink pair nucleation rates, kink migration velocity, dislocation segment length, critical kink-pair width, and kink height. Probabilis tic cellular automaton simulations are used to capture the behavior of conceptual dislocation segments between the limiting conditions of migration outpacing nucleation on the one end and nucleation outpacing migration on the other. An elemen tary functional form that captures the system dynamics is suggested and fitted against the simulation results. This framework remains valid for arbitrary combinations of the six variables and is, therefore, compatible with any admissible constitutive re lations that describe their stress and temperature dependence. Comparisons with established approaches and experimental results confirm the robustness and physical consistency of the formulation, making it broadly applicable to material systems in which dislocation motion is governed by the kink-pair mechanism.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Thermal Modeling and Simulation of the Packed-bed Thermal Energy Storage Combined with INL Thermal Energy Distribution System

Dynamic Energy Transport and Integration Lab (DETAIL) at Idaho National Laboratory is to support experimental demonstration and validation research on Nuclear-Renewable Hybrid Energy System [1]. The Thermal Energy Distribution System (TEDS) is a thermal-hydraulic flow loop in DETAIL with its own dedicated control system to support the integration of co-located multiple experimental systems, where a packed-bed thermal energy storage (TES) is installed as a thermal buffer and storage unit. Among various TES options, the packed-bed TES is adopted in TEDS because it offers a low-cost single-tank thermal storage option compared to the traditional two-tank TES. However, since the TES tank is filled with granular fillers having different thermophysical properties from those of TES tank wall, there is a potential thermo-mechanical issue to be carefully addressed like thermal ratcheting which may pose a significant design concern for the packed-bed TES tank. Thermal ratcheting is a thermomechanical process caused by the repeated rearrangement of granular filler inside a TES tank during continuous thermal cycling operation of the packed-bed TES system. If the thermally induced stress exceeds the yield strength of a TES tank wall, catastrophic consequences may happen like rupture of the TES tank. Thus, it is important to understand the phenomenon to ensure the robust operation of the packed-bed TES tank. Given that thermal ratcheting is caused by complex interaction of thermal transport in the porous bed and solid mechanics, the accurate prediction of transient thermal behavior of the packed-bed TES tank, which is the focus of this paper, is critical to the reliable thermal ratcheting analysis. This paper discusses the numerical modeling, simulation, and validation studies that are ongoing at INL to investigate the transient thermal behavior of the packed-bed TES. Of particular concern is the transient thermal process occurring in the packed-bed TES unit that is operated in conjunction with the INL TEDS. The main goal of this research is three-fold: (i) provide preliminary insights into the transient thermal behavior of the TEDS TES tank, (ii) support the thermal measurement and validation plan for TEDS experiment, and (iii) provide transient thermal boundary conditions to support the reliable thermal ratcheting analysis of the TEDS TES tank. For the transient thermal modeling and analysis, a CFD model was developed, and the validity of the modeling approach was examined via comparing the numerical simulation results with the experimental data obtained from various design characteristics of packed-bed TES tanks. Then, the present modeling method was applied for the transient thermal analysis of the TEDS TES tank, and the results are discussed along with the potential improvement of data acquisition strategy for the future TEDS experiments for more precise validation study.

25 ENERGY STORAGE↗
DOE OSTI2025

A split luciferase system for studying coronavirus Mpro dimerization in vitro and in living cells

The main protease enzyme (Mpro) of coronaviruses cleaves the viral polyprotein into functional units essential for virus replication. Prior work has demonstrated that Mpro functions as a homodimer. However, studies on the mechanism of dimerization have been challenging because the purified protease is mostly dimeric, dimerization-defective mutants lack proteolytic activity, and robust cell-based assays have yet to be reported. To enable work on Mpro dimerization, we have developed a quantitative luciferase-based SARS-CoV-2 (SARS2) Mpro biosensor that accurately reports protein dimerization in living cells and, upon purification, also in vitro. Co-transfection of cells with a construct expressing Mpro fused to the 18 kDa LargeBiT of luciferase (LgBiT) and a second construct with Mpro fused to the 1 kDa SmallBiT of luciferase (SmBiT) results in a reconstitution of luciferase activity in a dose-dependent manner that requires conserved residues within the dimerization interface. Proteolytic activity is dispensable for dimerization and, uniquely, a C145A catalytically inactive mutant exhibits enhanced dimerization signal likely due to lower cytotoxicity. Mpro enzymes from multiple different coronaviruses also dimerize in this system, indicating mechanistic conservation. Interestingly, this dimerization biosensor also provides a quantitative read-out of inhibitor-facilitated dimerization. Covalent SARS2 Mpro inhibitors such as nirmatrelvir cause a 3- to 5-fold increase in luciferase activity. Together with corroborating structural, biophysical, and molecular dynamics experiments, our studies support a model in which covalent Mpro inhibitors such as nirmatrelvir simultaneously block catalytic activity and induce allosteric stabilization of the dimeric complex.

SARS-CoV-2 main protease (Mpro/3CLpro)↗
DOE OSTI2021

Immobilization of cesium and iodine into Cs 3 Bi 2 I 9 perovskite-silica composites and core-shell waste forms with high waste loadings and chemical durability

Cs$_3$Bi$_2$I$_9$, a defect perovskite derivative, is a potential host phase to immobilize iodine and cesium with high waste loadings. In this work, two strategies were explored to form Cs$_3$Bi$_2$I$_9$-silica composites and a core-shell structure in order to improve chemical durability of waste form materials meanwhile maintaining high waste loadings. Cs$_3$Bi$_2$I$_9$ loadings as high as 70 wt.% were incorporated into a silica matrix to form silica-ceramic composites, and 20 wt.% Cs$_3$Bi$_2$I$_9$ was encapsulated into silica to form a core–shell structure by low temperature spark plasma sintering. Chemical durability of the composite and core-shell waste forms was evaluated by semi-dynamic leaching experiments, and Cs and I were incongruently released from waste form matrices. A BiOI alteration layer formed, acting as a passivation layer to reduce the release of radionuclides. The long-term iodine release rate was low (30 mg m$^{-2}$ day$^{-1}$) for the 70 wt.%Cs$_3$Bi$_2$I$_9$–silica composite leached in deionized water at 90 °C, which can be further reduced to 5 × 10$^{-3}$ mg m$^{-2}$ day$^{-1}$ for the 20 wt.% core-shell structure. This work highlights a robust way to immobilize the highly mobile radionuclides with high waste loadings through encapsulation into durable matrices and a surface passivating mechanism that can greatly reduce the elemental transport from waste form materials and significantly enhance their chemical durability.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

A High-Rate Lithium Manganese Oxide-Hydrogen Battery

Rechargeable hydrogen gas batteries show promises for the integration of renewable yet intermittent solar and wind electricity into the grid energy storage. Here, we describe a rechargeable, high-rate, and long-life hydrogen gas battery that exploits a nanostructured lithium manganese oxide cathode and a hydrogen gas anode in an aqueous electrolyte. The proposed lithium manganese oxide-hydrogen battery shows a discharge potential of ~1.3 V, a remarkable rate of 50 C with Coulombic efficiency of ~99.8%, and a robust cycle life. A systematic electrochemical study demonstrates the significance of the electrocatalytic hydrogen gas anode and reveals the charge storage mechanism of the lithium manganese oxide-hydrogen battery. This work provides opportunities for the development of new rechargeable hydrogen batteries for the future grid-scale energy storage.

25 ENERGY STORAGE↗
DOE OSTI2022

Mechanically and Thermally Enhanced 3D-Printed Photocurable Polymer Nanocomposites Containing Functionalized Chitin Nanowhiskers by Stereolithography

Additive manufacturing, or simply 3D printing (3DP), where objects are built through layer-wise material deposition, has gained significant academic and industrial attention as a result of the development of advanced and functional materials requiring rapid, customized, and flexible solutions. In the context of green manufacturing, diversifying environmentally and economically sustainable material portfolios is an essential endeavor for the success of 3DP technology that uses widely available, highly valuable, and renewable materials. Here, we used stereolithography (SLA) for processing methacrylate-based photocurable resins containing crab shell-derived chitin nanowhiskers (CNWs), which are surface-functionalized by reactive acrylate groups. Results from full spectral, thermal, structural, and topological analyses corroborate not only the surface functionalization of CNWs but also indicate the presence of these photocurable CNW (pCNW) fillers in the 3D-printed nanocomposites. Owing to the strong interfacial bond induced by the physical and chemical crosslinking between the pCNW and methacrylate (MA) polymer matrix, the internally formulated nanocomposites displayed enhanced thermomechanical properties (e.g., storage modulus and glass transition temperature) compared to those of commercially available pure SLA resins. For instance, the inclusion of 0.5 wt % pCNW improved the tensile strength and stiffness to up to 78 and 71%, respectively, without compromising the toughness and ductility of the printed material. Accordingly, this result also evidences the compatibility between the filler and resin materials. Consequently, the formation of a crosslinked network in the nanocomposite structure results in a higher thermal stability and activation energy (i.e., up to ~79%) for all the hybrid materials than the pristine MA. Finally, the high-resolution SLA print features, dimensional accuracy, and enhanced mechanical performance of our microstructure-forming functionalized chitin-based nanocomposites make them promising materials for a wide range of robust and high-performance industrial applications.

36 MATERIALS SCIENCE↗
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 OSTI2022

Tuneable phase behaviour and glass transition via polymerization-induced phase separation in crosslinked step-growth polymers

We report once limited to chain-growth polymerizations, fine control over polymerization-induced phase separation (PIPS) has recently been demonstrated in rubber-toughened thermoset materials formed through step-growth polymerizations. The domain length scales of these thermoset materials can be elegantly tuned by utilizing a binary mixture of curing agents (CAs) that individually yield disparate morphologies. Importantly, varying the composition of the binary mixture affects characteristics of the materials such as glass transition temperature and tensile behavior. Here, we establish a full phase diagram of PIPS in a rubber-toughened epoxy system tuned by a binary CA mixture to provide a robust framework of phase behaviour. X-Ray scattering in situ and post-PIPS is employed to elucidate the PIPS mechanism whereby an initial polymerization-induced compositional fluctuation causes nanoscale phase separation of rubber and epoxy components prior to local chain crosslinking and potential macrophase separation. We further demonstrate the universality of this approach by alternatively employing binary epoxy or binary rubber mixtures to achieve broad variations in morphology and glass transitions.

59 BASIC BIOLOGICAL SCIENCES↗