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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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Plasticization of a Diels–Alder Covalent Adaptable Network for Fused Filament Fabrication
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Engineering Ionomer–Substrate Interface to Improve Thin-Film Proton Conductivity in Proton Exchange Membrane Fuel Cells
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A highly proton conductive perfluorinated covalent triazine framework via low-temperature synthesis
Proton-conducting materials are essential to the emerging hydrogen economy. Covalent triazine frameworks (CTFs) are promising proton-conducting materials at high temperatures but need more effective sites to strengthen interaction for proton carriers. However, their construction and design in a concise condition are still challenges. Herein, we show a low temperature approach to synthesize CTFs via a direct cyclotrimerization of aromatic aldehyde using ammonium iodide as facile nitrogen source. Among the CTFs, the perfluorinated CTF (CTF-TF) was successfully synthesized with much lower temperature ( ≤ 160 °C) and open-air atmosphere. Due to the additional hydrogen-bonding interaction between fluorine atoms and proton carriers (H 3 PO 4 ), the CTF-TF achieves a proton conductivity of 1.82 × 10 -1 S cm -1 at 150 °C after H 3 PO 4 loading. Moreover, the CTF-TF can be readily integrated into mixed matrix membranes, displaying high proton conduction abilities and good mechanical strength. This work provides an alternative strategy for rational design of proton conducting media.
Transition between protein-like and polymer-like dynamic behavior: Internal friction in unfolded apomyoglobin depends on denaturing conditions
Equilibrium dynamics of different folding intermediates and denatured states is strongly connected to the exploration of the conformational space on the nanosecond time scale and might have implications in understanding protein folding. For the first time, the same protein system apomyoglobin has been investigated using neutron spin-echo spectroscopy in different states: native-like, partially folded (molten globule) and completely unfolded, following two different unfolding paths: using acid or guanidinium chloride (GdmCl). While the internal dynamics of the native-like state can be understood using normal mode analysis based on high resolution structural information of myoglobin, for the unfolded and even for the molten globule states, models from polymer science are employed. The Zimm model accurately describes the slowly-relaxing, expanded GdmCl-denaturated state, ignoring the individuality of the different aminoacid side chain. The dynamics of the acid unfolded and molten globule state are similar in the framework of the Zimm model with internal friction, where the chains still interact and hinder each other: the first Zimm relaxation time is as large as the internal friction time. Transient formation of secondary structure elements in the acid unfolded and presence of α-helices in the molten globule state lead to internal friction to a similar extent.
ToPolyAgent: AI agents for coarse-grained bead-spring topological polymer simulations
We introduce ToPolyAgent, a multi-agent AI framework for performing coarse-grained molecular dynamics (MD) simulations of topological polymers through natural language instructions. By integrating large language models (LLMs) with domain-specific computational tools, ToPolyAgent supports both interactive and autonomous simulation workflows across diverse polymer architectures, including linear, ring, brush, and star polymers, as well as dendrimers. The system consists of four LLM-powered agents: a Config Agent for generating initial polymer–solvent configurations, a Simulation Agent for executing LAMMPS-based MD simulations and conformational analyses, a Report Agent for compiling markdown reports, and a Workflow Agent for streamlined autonomous operations. Interactive mode incorporates user feedback loops for iterative refinements, while autonomous mode enables end-to-end task execution from detailed prompts. We demonstrate ToPolyAgent's versatility through case studies involving diverse polymer architectures under varying solvent conditions, thermostats, and simulation lengths. Furthermore, we highlight its potential as a research assistant by directing it to investigate the effect of interaction parameters on the linear polymer conformation, and the influence of grafting density on the persistence length of the brush polymer. By coupling natural language interfaces with rigorous simulation tools, ToPolyAgent lowers barriers to complex computational workflows and advances AI-driven materials discovery in polymer science. It lays the foundation for autonomous and extensible multi-agent scientific research ecosystems.
Autonomous sputter synthesis of thin film nitrides with composition controlled by Bayesian optimization of optical plasma emission
Autonomous experimentation has emerged as an efficient approach to accelerate the pace of material discovery. Although instruments for autonomous synthesis have become popular in molecular and polymer science, solution processing of hybrid materials, and nanoparticles, examples of autonomous tools for physical vapor deposition are scarce yet important for the semiconductor industry. Here, we report the design and implementation of an autonomous workflow for sputter deposition of thin films with controlled composition, leveraging a highly automated sputtering reactor custom-controlled by Python, optical emission spectroscopy (OES), and a Bayesian optimization algorithm. We modeled film composition, measured by x-ray fluorescence, as a linear function of plasma emission lines monitored during co-sputtering from elemental Zn and Ti targets in an N 2 and Ar atmosphere. A Bayesian control algorithm, informed by OES, navigates the space of sputtering power to fabricate films with user-defined compositions by minimizing the absolute error between desired and measured optical emission signals. We validated our approach by autonomously fabricating Zn x Ti 1-x N y films that deviate from the targeted cation composition by a relative ±3.5%, even for 15 nm thin films, demonstrating that the proposed approach can reliably synthesize thin films with a specific composition and minimal human interference. Moreover, the proposed method can be extended to more difficult synthesis experiments where plasma intensity lines depend non-linearly on pressure, or the elemental sticking coefficients strongly depend on the substrate temperature.
Comparison of woven and stitched out-of-autoclave E-glass/epoxy composites subjected to quasi-static and cyclic tensile loads
Tensile quasi-static and fatigue behaviors of out-of-autoclave, quasi-isotropic, E-glass/epoxy composites with woven and stitched fiber architectures are compared. Some specimens were cyclically loaded to failure, while others were tested for residual modulus and ultimate strength. Both laminates survived 10 7 cycles at a maximum stress of 94.8 MPa but failed prior to 10 7 cycles at a maximum stress greater than or equal to 124.1 MPa. For the stress-lifetime diagram and residual strength, the woven laminate had superior properties below 10 4 cycles and the stitched laminate had superior properties above 10 5 cycles. While intralaminar crack density was higher in the stitched laminate, the woven laminate demonstrated a higher percentage of delaminated area.
A Novel Low-Cost Method of Manufacturing Nb3Sn Superconductors with Multiple-Tin-Tube Sources (CRADA FRA-2008-0001 Final Report)
In order to successfully sustain a fusion reaction, peak magnetic fields on the order of 12-13 Tesla will be required. Magnetic fields of this magnitude can only be accomplished by advanced superconductors such as Nb3Sn. However, the economic success of a fusion machine will depend on further improvements in the cost-performance of the Nb3Sn conductor. This project will develop a novel, low-cost, multiple-tin-tube process as a new manufacturing approach for large-scale Nb3Sn-conductor production. The process will be suitable for the efficient production of larger strands (0.83 mm), consistent with ITER (International Thermonuclear Experimental Reactor) specifications. In Phase I, Cu/Nb composites were manufactured and shaped into sub-elements. These sub-elements were tin-coated by electroplating, assembled into a precise-fit restack billet tube, and drawn to 0.83 mm diameter. In Phase II, the process will be scaled-up to full production levels. The improved Nb3Sn conductor should have an immediate benefit for high-field magnet applications. A prototype fusion machine, based on a cost effective Nb3Sn conductor, would have enormous economic and social benefits. In addition, the conductor should be applicable to nuclear magnetic resonance (NMR), which has requirements for use in chemical research, biochemistry, pharmaceutical chemistry, polymer science, petroleum research, agricultural chemistry, and medicine. Leszek Motowidlo, Principal Investigator, will be responsible for the overall coordination of the effort. He and others of SupraMagnetics staff will design and fabricate protoype PIT Nb3Sn conductors for evaluation at Fermilab. Emanuela Barzi will be responsible for the Fermilab subcontract and will coordinate and supervise critical current testing Nb3Sn strands and cable fabrication and evaluation.
Life Cycle Assessment of Recycling High-Density Polyethylene Plastic Waste
Increasing production and use of various novel plastics products, a low recycling rate, and lack of effective recycling/disposal methods have resulted in an exponential growth in plastic waste accumulation in landfills and in the environment. To better understand the effects of plastic waste, Life Cycle Analysis (LCA) was done to compare the effects of various production and disposal methods. LCA shows the specific effects of the cradle-to-grave or cradle-to-cradle scenarios for landfill, incineration, and mechanical recycling. The analysis clearly indicates that increasing recycling of plastics can significantly save energy and eliminate harmful emissions of various carcinogens and GHGs into the environment. As recycling increases, the need for virgin-plastic production can be greatly reduced. Furthermore, the results of this study may help improve current mechanical recycling processes as well as potential future recycling methods, such as chemical recycling. Concerns about the current recycling/disposal methods for plastics have brought increasing attention to the waste accumulation problem. However, with the current COVID-19 pandemic, plastic accumulation is expected to increase significantly in the near future. A better understanding of the quantitative effects of the various disposal methods can help guide policies and future research toward effective solutions of the plastic waste problem.
A Novel Laser 3D Printing Method for the Advanced Manufacturing of Protonic Ceramics
Protonic ceramics (PCs) with high proton conductivity at intermediate temperatures (300–600 °C) have attracted many applications in energy conversion and storage devices such as PC fuel/electrolysis cells, PC membrane reactors, hydrogen pump, hydrogen or water-permeable membranes, and gas sensors. One of the essential steps for fulfilling the practical utilization of these intermediate-temperature PC energy devices is the successful development of advanced manufacturing methods for cost-effectively and rapidly fabricating them with high energy density and efficiency in a customized demand. In this work, we developed a new laser 3D printing (L3DP) technique by integrating digital microextrusion-based 3D printing and precise and rapid laser processing (sintering, drying, cutting, and polishing), which showed the capability of manufacturing PCs with desired complex geometries, crystal structures, and microstructures. The L3DP method allowed the fabrication of PC parts such as pellets, cylinders, cones, films, straight/lobed tubes with sealed endings, microchannel membranes, and half cells for assembling PC energy devices. The preliminary measurement of the L3DP electrolyte film showed a high proton conductivity of ≈7 × 10−3 S/cm. This L3DP technique not only demonstrated the potential to bring the PCs into practical use but also made it possible for the rapid direct digital manufacturing of ceramic-based devices.
Cu Homeostasis in Bacteria: The Ins and Outs
Copper (Cu) is an essential trace element for all living organisms and used as cofactor in key enzymes of important biological processes, such as aerobic respiration or superoxide dismutation. However, due to its toxicity, cells have developed elaborate mechanisms for Cu homeostasis, which balance Cu supply for cuproprotein biogenesis with the need to remove excess Cu. This review summarizes our current knowledge on bacterial Cu homeostasis with a focus on Gram-negative bacteria and describes the multiple strategies that bacteria use for uptake, storage and export of Cu. We furthermore describe general mechanistic principles that aid the bacterial response to toxic Cu concentrations and illustrate dedicated Cu relay systems that facilitate Cu delivery for cuproenzyme biogenesis. Progress in understanding how bacteria avoid Cu poisoning while maintaining a certain Cu quota for cell proliferation is of particular importance for microbial pathogens because Cu is utilized by the host immune system for attenuating pathogen survival in host cells.
Flue Gas Desulfurization (FGD) Wastewater Treatment Using Polybenzimidazole (PBI) Hollow Fiber (HF) Membranes
Polybenzimidazole (PBI) hollow fiber membranes were used to treat flue gas desulfurization (FGD) wastewater (WW) from a coal fired power plant. Membranes were tested using both single salt solutions and real FGD WW. The PBI membranes showed >99% rejection for single salt solutions of NaCl, MgCl2, CaSO4, and CaCl2 at approximately 2000 PPM (parts per million). The membranes also showed >97% rejection for FGD WW concentrations ranging from 6900 to 14,400 PPM total dissolved solids (TDS). The pH of the FGD WW was adjusted between 3.97–8.20, and there was an optimal pH between 5.31 and 7.80 where %rejection reached a maximum of >99%. The membranes were able to operate stably up to 50 °C, nearly doubling the water flux as compared to room temperature, and while maintaining >98% salt rejection.
Structure of the Human BK Ion Channel in Lipid Environment
Voltage-gated and ligand-modulated ion channels play critical roles in excitable cells. To understand the interplay among voltage sensing, ligand binding, and channel opening, the structures of ion channels in various functional states and in lipid membrane environments need to be determined. Here, the random spherically constrained (RSC) single-particle cryo-EM method was employed to study human large conductance voltage- and calcium-activated potassium (hBK or hSlo1) channels reconstituted into liposomes. The hBK structure was determined at 3.5 Å resolution in the absence of Ca 2+ . Instead of the common fourfold symmetry observed in ligand-modulated ion channels, a twofold symmetry was observed in hBK in liposomes. Compared with the structure of isolated hSlo1 Ca 2+ sensing gating rings, two opposing subunits in hBK unfurled, resulting in a wider opening towards the transmembrane region of hBK. In the pore gate domain, two opposing subunits also moved downwards relative to the two other subunits.
Investigation of the Effect of Atmospheric Plasma Treatment in Nanofiber and Nanocomposite Membranes for Piezoelectric Applications
In this work, we report the effect of steady-state atmospheric plasma (Corona discharge) in nanofibers and nanocomposite membranes for piezoelectric applications. The investigation was performed in PVDF (Poly vinylidene fluoride) nanofibers, CNT (Carbon Nanotubes)-reinforced PVDF nanocomposites, and PAN (Poly acrylonitrile) nanofiber membranes. Steady-state plasma was generated with a high voltage power source with 1 mA discharge current output and 6 kV discharge voltage, and the gap between tip and the material was maintained to be 1 cm. For the fabrication of nanofibers and nanocomposite membranes, an electrospinning method was used. The electrospinning parameters, such as flow rate and voltage, were optimally tuned for obtaining uniform nanofibers and nanomembranes. Along with the plasma treatment, heat treatment above the glass transition temperature was also conducted on the nanofiber membranes. Using a Scanning Electron Microscope (SEM), the morphology of the nanofibers was observed. X-ray Diffraction (XRD) demonstrated the polycrystallinity of the nanofibers. Fourier Transform Infrared Spectroscopy (FTIR) analysis of the PVDF nanofibers shows a peak at 796 cm−1 representing α-phase (C-H rocking) in the control sample which is absent in the treated samples. Raman spectroscopy of PVDF nanofibers identifies a Raman shift from 873 cm−1 to 877 cm−1 (denoting β-phase) for plasma-treated samples only. Electron Paramagnetic Resonance (EPR) concludes that the intensity of the free radicals increases from 1.37 to 1.46 (a.u.) after plasma treatment. Then, sensors were fabricated from the PVDF nanofibers, MWCNT-reinforced PVDF nanofibers, and PAN nanofibers to characterize their piezoelectric properties. The impact test results showed that the atmospheric plasma and heat-treated samples had 86%, 277%, and 92% increases of the d33 value (piezoelectric coefficient) in the case of PVDF nanofibers, MWCNT-reinforced nanofibers, and PAN nanofibers, respectively. It was also observed that the capacitance of the nanofiber membranes has increased due to the plasma treatment.
Comparative Energetics of Various Membrane Distillation Configurations and Guidelines for Design and Operation
This paper presents a comparative performance study of single-stage desalination processes with major configurations of membrane distillation (MD) modules. MD modules covered in this study are (a) direct contact MD (DCMD), (b) vacuum MD (VMD), (c) sweeping gas MD (SGMD), and (d) air gap MD (AGMD). MD-based desalination processes are simulated with rigorous theoretical MD models supported by molecular thermodynamic property models for the accurate calculation of performance metrics. The performance metrics considered in MD systems are permeate flux and energy efficiency, i.e., gained output ratio (GOR). A general criterion is established to determine the critical length of these four MDs (at fixed width) for the feasible operation of desalination in a wide range of feed salinities. The length of DCMD and VMD is restricted by the feed salinity and permeate flux, respectively, while relatively large AGMD and SGMD are allowed. The sensitivity of GOR flux with respect to permeate conditions is investigated for different MD configurations. AGMD outperforms other configurations in terms of energy efficiency, while VMD reveals the highest permeate production. With larger MD modules, utilization of thermal energy supplied by the hot feed for evaporation is in the order of VMD > AGMD > SGMD > DCMD. Simulation results highlight that energy efficiency of the overall desalination process relies on the efficient recovery of spent for evaporation, suggesting potential improvement in energy efficiency for VMD-based desalination.
Water, Protons, and the Gating of Voltage-Gated Potassium Channels
Ion channels are ubiquitous throughout all forms of life. Potassium channels are even found in viruses. Every cell must communicate with its surroundings, so all cells have them, and excitable cells, in particular, especially nerve cells, depend on the behavior of these channels. Every channel must be open at the appropriate time, and only then, so that each channel opens in response to the stimulus that tells that channel to open. One set of channels, including those in nerve cells, responds to voltage. There is a standard model for the gating of these channels that has a section of the protein moving in response to the voltage. However, there is evidence that protons are moving, rather than protein. Water is critical as part of the gating process, although it is hard to see how this works in the standard model. Here, we review the extensive evidence of the importance of the role of water and protons in gating these channels. Our principal example, but by no means the only example, will be the Kv1.2 channel. Evidence comes from the effects of D2O, from mutations in the voltage sensing domain, as well as in the linker between that domain and the gate, and at the gate itself. There is additional evidence from computations, especially quantum calculations. Structural evidence comes from X-ray studies. The hydration of ions is critical in the transfer of ions in constricted spaces, such as the gate region and the pore of a channel; we will see how the structure of the hydrated ion fits with the structure of the channel. In addition, there is macroscopic evidence from osmotic experiments and streaming current measurements. The combined evidence is discussed in the context of a model that emphasizes the role of protons and water in gating these channels.