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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 55 records · Page 3

Hierarchical Self‐Assembly of Multidimensional Functional Materials from Sequence‐Defined Peptoids

Abstract Hierarchical self‐assembly represents a powerful strategy for the fabrication of functional materials across various length scales. However, achieving precise formation of functional hierarchical assemblies remains a significant challenge and requires a profound understanding of molecular assembly interactions. In this study, we present a molecular‐level understanding of the hierarchical assembly of sequence‐defined peptoids into multidimensional functional materials, including twisted nanotube bundles serving as a highly efficient artificial light harvesting system. By employing synchrotron‐based powder X‐ray diffraction and analyzing single crystal structures of model compounds, we elucidated the molecular packing and mechanisms underlying the assembly of peptoids into multidimensional nanostructures. Our findings demonstrate that incorporating aromatic functional groups, such as tetraphenyl ethylene (TPE), at the termini of assembling peptoid sequences promotes the formation of twisted bundles of nanotubes and nanosheets, thus enabling the creation of a highly efficient artificial light harvesting system. This research exemplifies the potential of leveraging sequence‐defined synthetic polymers to translate microscopic molecular structures into macroscopic assemblies. It holds promise for the development of functional materials with precisely controlled hierarchical structures and designed functions.

Shao, Li↗

Hierarchical Self‐Assembly of Multidimensional Functional Materials from Sequence‐Defined Peptoids

Abstract Hierarchical self‐assembly represents a powerful strategy for the fabrication of functional materials across various length scales. However, achieving precise formation of functional hierarchical assemblies remains a significant challenge and requires a profound understanding of molecular assembly interactions. In this study, we present a molecular‐level understanding of the hierarchical assembly of sequence‐defined peptoids into multidimensional functional materials, including twisted nanotube bundles serving as a highly efficient artificial light harvesting system. By employing synchrotron‐based powder X‐ray diffraction and analyzing single crystal structures of model compounds, we elucidated the molecular packing and mechanisms underlying the assembly of peptoids into multidimensional nanostructures. Our findings demonstrate that incorporating aromatic functional groups, such as tetraphenyl ethylene (TPE), at the termini of assembling peptoid sequences promotes the formation of twisted bundles of nanotubes and nanosheets, thus enabling the creation of a highly efficient artificial light harvesting system. This research exemplifies the potential of leveraging sequence‐defined synthetic polymers to translate microscopic molecular structures into macroscopic assemblies. It holds promise for the development of functional materials with precisely controlled hierarchical structures and designed functions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Using Membranes with Internal Microchannels to Prevent Drying-out during CO 2 Electrolysis

Scaling up CO 2 electrolysis is a vital aspect in the transition to manufacturing sustainable fuels and chemical compounds, satisfying the demand for chemicals and demand for storing renewable electricity. Depending on the employed catalyst, different products can be produced, such as carbon monoxide and ethylene, by applying a voltage on a CO 2 and H 2 O fed electrolyzer. CO is a desirable product according to techno-economic analysis, because it can be produced selectively using a silver catalyst and is a precursor for hydrocarbons in the Fischer–Tropsch process. In a state-of-the-art CO 2 electrolyzer, two electrodes are directly pressed against an ion-exchange membrane – this is called a zero-gap configuration. Therefore, the membrane is a crucial component for the system, since it has the role of providing a conductive medium between the electrodes. One of the challenges in CO 2 electrolysis is that water is consumed in the reaction. At high current density, this may cause the membrane's surface near the cathode to dry out, lowering efficiency or perhaps stopping the process entirely, since there is no longer a conductive medium. As a result, water management is critical for this process. In this work, we approach the drying-out challenge by studying the novel concept of a membrane with internal microchannels. These channels allow the circulation of water or an electrolyte inside the membrane, which reduces the water diffusion path and affects the membrane’s conductivity. The effects of channel geometry, location, and concentrations of electrolyte inside on water content, conductivity and overall performance are studied in a 2D COMSOL model. In addition, the effect of internal concentration of electrolyte on the membrane’s resistance, on the process performance and the K + cross-over to cathode side were investigated experimentally. Our modeling results prove that the presence of the channels can keep the membrane hydrated. The highest current densities are observed when the channel is closest to the cathode, and with smaller pores. Smaller pores are advantageous due to the trade-off between enhanced membrane conductivity and the lower conductivity of the liquid itself. If water is circulated in a large channel, it increases the membrane’s ionomer conductivity due to hydration but the overall conductivity is decreased since water is not highly conductive. Nonetheless, the results also show that a higher concentration of electrolyte inside the microchannels can significantly increase the total conductivity of the membrane, and therefore the energy efficiency of the process. These effects are most significant at higher current densities. In the experimental results, we’ve observed similar effects in terms of membrane conductivity and current density of the process – the higher the electrolyte concentration the higher the current density. Furthermore, a low concentration decreases the amount of potassium which crosses over to the cathode side, inhibiting salt deposition. We’ve concluded that a small channel, up to 90 µm wide, close to the pore with an electrolyte with a concentration of up to 10 mM could be very beneficial for the water management and energy efficiency of the process. This helps to keep the membrane hydrated at higher current densities, improves the conductivity of the membrane, and it doesn’t have significant impacts on the salt deposition.

Petrov, Kostadin Veselinov↗

Recycling of Pretreated Polyolefin-Based Ocean-Bound Plastic Waste by Incorporating Clay and Rubber

Plastic waste found in oceans has become a major concern because of its impact on marine organisms and human health. There is significant global interest in recycling these materials, but their reclamation, sorting, cleaning, and reprocessing, along with the degradation that occurs in the natural environment, all make it difficult to achieve high quality recycled resins from ocean plastic waste. To mitigate these limitations, various additives including clay and rubber were explored. In this study, we compounded different types of ocean-bound (o-HDPE and o-PP) and virgin polymers (v-LDPE and v-PS) with various additives including a functionalized clay, styrene-multi-block-copolymer (SMB), and ethylene-propylene-based rubber (EPR). Physical observation showed that all blends containing PS were brittle due to the weak interfaces between the polyolefin regions and the PS domains within the polymer blend matrix. Blends containing clay showed rough surfaces and brittleness because of the non-uniform distribution of clay particles in the polymer matrix. To evaluate the properties and compatibility of the blends, characterizations using differential scanning calorimetry (DSC), scanning electron microscopy (SEM), and small-amplitude oscillatory shear (SAOS) rheology were carried out. The polymer blend (v-LDPE, o-HDPE, o-PP) containing EPR showed improved elasticity. Incorporating additives such as rubber could improve the mechanical properties of polymer blends for recycling purposes.

42 ENGINEERING↗

Copper ions suppress abscisic acid biosynthesis to enhance defence against Phytophthora infestans in potato

Abstract Copper‐based antimicrobial compounds are widely and historically used to control plant diseases, such as late blight caused by Phytophthora infestans , which seriously affects the yield and quality of potato. We previously identified that copper ion (Cu 2+ ) acts as an extremely sensitive elicitor to induce ethylene (ET)‐dependent immunity in Arabidopsis . Here, we found that Cu 2+ induces the defence response to P. infestans in potato. Cu 2+ suppresses the transcription of the abscisic acid (ABA) biosynthetic genes StABA1 and StNCED1 , resulting in decreased ABA content. Treatment with ABA or inhibitor fluridone made potato more susceptible or resistance to late blight, respectively. In addition, potato with knockdown of StABA1 or StNCED1 showed greater resistance to late blight, suggesting that ABA negatively regulates potato resistance to P. infestans . Cu 2+ also promotes the rapid biosynthesis of ET. Potato plants treated with 1‐aminocyclopropane‐1‐carboxylate showed enhanced resistance to late blight. Repressed expression of StEIN2 or StEIN3 resulted in enhanced transcription of StABA1 and StNCED1 , accumulation of ABA and susceptibility to P. infestans . Consistently, StEIN3 directly binds to the promoter regions of StABA1 and StNCED1 . Overall, we concluded that Cu 2+ triggers the defence response to potato late blight by activating ET biosynthesis to inhibit the biosynthesis of ABA.

Liu, Hai‐Feng↗

Electrolyte Design for Silicon-Based Li-Ion Battery Guided by Chemical Reactivity of Solvents with a Model Silicon Anode

Here, the use of a model compound trimethylsilyllithium was demonstrated to study the chemical reactions of electrolyte with as a principal guide to design electrolyte for silicon-based Li-ion battery. Me 3 Si - anion initiates ring-opening polymerization of EC leading to the formation of poly(ethylene ether carbonate), which subsequently defragments into oligomers and dissolves in electrolyte. FEC was found to react differently, generating LiF and vinylene carbonate (VC). Further reaction of VC with Me 3 SiLi generated poly(hydroxymethylene), which is a nonsoluble polymer and the critical SEI component. The insights from this study have guided the new electrolyte design for the Si-based battery.

25 ENERGY STORAGE↗

Elucidating Gas Reduction Effects of Organosilicon Additives in Lithium-Ion Batteries

Lithium-ion batteries (LIBs) with nonaqueous liquid electrolytes are prone to gas generation at elevated voltages and temperatures, degrading battery performance and posing serious safety risks. Organosilicon (OS) additives are an emerging candidate solution for gassing problems in LIBs, but a detailed understanding of their functional mechanisms remains elusive. In this work, we present a combined computational and experimental study to elucidate the gasreducing effects of OS additives. Cell volume measurements and gas chromatography–mass spectrometry reveal that OS additives can substantially reduce gas evolution in LIBs, particularly CO 2 regardless of source. Through density functional theory calculations, we identify multiple plausible pathways for CO 2 evolution, including (1) nucleophile-induced ring-opening of ethylene carbonate (EC) and the subsequent electro-oxidation and (2) direct electro-oxidation of lithium carbonate (Li 2 CO 3 ). Correspondingly, we find that OS additives function via two primary mechanisms: (1) scavenging of nucleophiles such as superoxide (O 2 •– ), peroxide (O 2 2– ), and carbonate ion (CO 3 2– ); (2) oligomerization with ethylene carbonate oxide ion and ethylene dicarbonate ion. Moreover, we discover that OS additives possess strong lithium coordination affinity, which helps further reduce the nucleophilic reaction energies and hence increases their nucleophile-scavenging efficiency. Finally, we provide a mechanistic interpretation for the enhanced gasreduction effects observed with fluorinated OS compounds, corroborated by surface analysis results from X-ray photoelectron spectroscopy. Our study offers the first molecular-level insights into how OS additives contribute to reduced gas formation in LIBs, paving the way for improved safety and performance of LIBs.

25 ENERGY STORAGE↗

Applications of Hyporheic Zone Sampling for Assessing VOC Plume Engineered Remediation and Natural Attenuation Effectiveness - 20414

Determining the efficacy of engineered remedial actions and/or natural attenuation as an acceptable EPA Record of Decision (ROD) must address long-term temporal and spatial variability. Since final plume downslope destinations are aquifers and related surface streams and rivers, hyporheic zone sampling is essential. Comprehensive hyporheic sampling documents plume groundwater remediation prior to upwelling into stream benthic strata and natural attenuation within this dynamic zone itself. Our intensive sampling of the Savannah River Site (SRS) Chemical, Metals, and Pesticides (CMP) Pits VOC plume-fringe from 2005 to 2018 documented PCE natural attenuation and effectiveness of In Situ Thermal Treatment (ISTT). Most plume hyporheic upwelling was delimited to a 20 m inflow reach along Pen Branch. Our study utilized corroborative sampling methodologies: ambient hole-water grab samples: passive diffusion bags (PDB); and hole-core sediment samples to confirm station to station spatial and temporal trends. VOC hot spot detections were confirmed from both groundwater and soil core samples. VOC pathways through the Pen Branch hyporheic zone were assessed at hole-installation using sequential soil samples from augered cores and grab-samples of hole-bottom water. Longer term, composite water samples were collected from PDBs deployed for a minimum two-week equilibration period. Soil samples were collected from the 15 and 65 cm core levels in December 2017 and June 2018 at six stations. Additional core depths of 40 and 85 cm were sampled in June 2018 at the highest VOC station (5DB80). All samples were analyzed in an EPA certified lab by purge and trap GC-MS. Effectiveness of previous ISTT and soil vapor extraction (SVE) for this CMP Pits PCE plume, was clearly documented by significant downward trends in VOC at hyporheic zone stations prior to December 2015. Achieving final stage conversions of PCE daughter products to ethene and CO{sub 2} may be limited depending upon suitable interactions between hyporheic zone sediment morphology, hydrology, and redox conditions. Because declines in VOC daughter products at our hyporheic stations may also be caused by physical actions of dilution and dispersion rather than true biochemical dechlorination, full quantification of natural attenuation requires the use of compound-specific isotope ratio analysis (CSIA) and microbial 16S rRNA with qPCR. To assist these next-phase efforts, a natural attenuation index (NAI) was used to help produce quicker, more cost-effective decision making for locating CSIA and microbial sampling efforts. The NAI used natural logarithm transformed GC-MS results for station VOC degradation compounds versus VOC parent compounds. Wide differences were observed between stations. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

The influence of molecular design on structure–property relationships of a supramolecular polymer prodrug

Supramolecular self-assemblies of hydrophilic macromolecules functionalized with hydrophobic, structure-directing components have long been used for drug delivery. In these systems, loading of poorly soluble compounds is typically achieved through physical encapsulation during or after formation of the supramolecular assembly, resulting in low encapsulation efficiencies and limited control over release kinetics, which are predominately governed by diffusion and carrier degradation. To overcome these limitations, amphiphilic prodrugs that leverage a hydrophobic drug as both the therapeutic and structure-directing component can be used to create supramolecular materials with higher loading and controlled-release kinetics using biodegradable or enzymatically cleavable linkers. Here, we report the design, synthesis, and characterization of a library of supramolecular polymer prodrugs based on poly(ethylene glycol) (PEG) and the proregenerative drug 1,4-dihydrophenonthrolin-4-one-3-carboxylic acid (DPCA). Structure–property relationships were elucidated through experimental characterization of prodrug behavior in both the wet and dry states using scattering techniques and electron microscopy and corroborated by coarse-grained modeling. Molecular architecture and the hydrophobic-to-hydrophilic ratio of PEG–DPCA conjugates strongly influenced their physical state in water, ranging from fully soluble to supramolecular spherical assemblies and nanofibers. Molecular design and supramolecular structure, in turn, were shown to dramatically alter hydrolytic and enzymatic release and cellular transport of DPCA. In addition to potentially expanding therapeutic options for DPCA through control of supramolecular assemblies, the design principles elaborated here may inform the development of other supramolecular prodrugs based on hydrophobic small-molecule compounds.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

Molten-Phase Unsaturation Enhanced Pyrolytic Upcycling of Polyolefins

Fast pyrolysis is a robust deconstruction technology for chemically upcycling waste plastics without losing significant carbon to noncondensable gases. However, fast pyrolysis of polyolefins often produces hydrocarbons with broad molecular weight distributions, mainly waxes, which can also negatively affect the commercial reactor operation and downstream upgrading of the products. We discovered that combining molten-phase thermal treatment with subsequent fast pyrolysis offers a facile method to enhance polyolefin pyrolysis and catalytic upgrading. The molten-phase thermal treatment increased unsaturated C–C bonds in the treated polyolefins. During subsequent pyrolysis, the preheated polyolefins significantly reduced wax range hydrocarbons in the condensable products without an increase in gas formation. Here, the wax yields from pyrolysis of high-density polyethylene (HDPE) preheated to 295 °C and low-density polyethylene (LDPE) preheated to 275 °C were 20.5% and 26.5%, respectively, compared to 38.6% and 46% produced from pyrolyzing untreated polyolefins. When catalytically pyrolyzed using a zeolite catalyst, the preheated polyolefins promoted higher yields of olefins during ex-situ catalytic pyrolysis and higher yields of aromatic hydrocarbons during in-situ catalytic pyrolysis. During ex-situ catalytic pyrolysis, ethylene yields were 23.3% and 24.7% for the preheated HDPE and LDPE compared to 16.7% and 9.3% for untreated HDPE and LDPE, respectively.

Aromatic compounds↗

Additive-Induced Morphology Change of Polymer Film Enables Enhanced Charge Mobility and Faster Organic Electrochemical Transistor Switching

Conjugated polymers (CPs) play an important role in organic electrochemical transistors (OECTs) for bioelectronics and related applications, where they serve as channel materials. Currently, most successful polymers for CPs are re-engineered from traditional CPs by replacing hydrophobic alkyl side chains with hydrophilic ethylene glycol or ionic groups. Frustratingly, the enhanced ion transport often compromises the charge mobility of the original CP. In this work, we present an additive-mediated method to construct a modified poly(3-hexylthiophene) (P3HT) film to enable efficient ion migration. The additive is designed with a cleavable diazo group that releases nitrogen and 2-methoxyethanol, a volatile compound, to alter the P3HT film morphology. OECTs based on the film exhibit improved response times. Interestingly, the process also enhances the crystallinity of P3HT, leading to higher hole mobility compared with pristine P3HT. This study proposes an in situ strategy to achieve the functionality of the OMIEC via morphological regulation, offering a promising route to simultaneously enhance both ion accessibility and charge mobility.

Organic polymers↗

Isolated copper single sites for high-performance electroreduction of carbon monoxide to multicarbon products

Electrochemical carbon monoxide reduction is a promising strategy for the production of value-added multicarbon compounds, albeit yielding diverse products with low selectivities and Faradaic efficiencies. Here, copper single atoms anchored to Ti 3 C 2 T x MXene nanosheets are firstly demonstrated as effective and robust catalysts for electrochemical carbon monoxide reduction, achieving an ultrahigh selectivity of 98% for the formation of multicarbon products. Particularly, it exhibits a high Faradaic efficiency of 71% towards ethylene at -0.7 V versus the reversible hydrogen electrode, superior to the previously reported copper-based catalysts. Besides, it shows a stable activity during the 68-h electrolysis. Theoretical simulations reveal that atomically dispersed Cu–O 3 sites favor the C–C coupling of carbon monoxide molecules to generate the key *CO-CHO species, and then induce the decreased free energy barrier of the potential-determining step, thus accounting for the high activity and selectivity of copper single atoms for carbon monoxide reduction.

36 MATERIALS SCIENCE↗

Soot Formation and Growth in Toluene/Ethylene Combustion Catalyzed by Ruthenium Acetylacetonate

Ruthenium-based compounds are efficient catalysts to enhance combustion performance and suppress soot emission. However, systematic mechanism and in-situ research on reducing soot are rarely addressed. In this study, ruthenium acetylacetonate (Ru(C 5 H 7 O 2 ) 3 , Ru(acac) 3 ) was utilized as the catalyst precursor in different concentration conditions to investigate its impacts on the size, volume, and morphology of the soot particles in the ethylene flames with central toluene injection. The soot particles were detected by in-situ small-angle X-ray scattering (SAXS) and ex-situ transmission electron microscopy (TEM). This study confirms that Ru(acac) 3 can suppress the surface growth for the primary soot particles, but no significant change of the morphology has been discovered for the aggregates. Compared with the undoped flame, the volume of the soot particles in the Ru(acac) 3 -doped flames is lower and the particle size is smaller, indicating a valid inhibition effect of Ru(acac) 3 on the soot emission by affecting its surface growth and oxidation process. In conclusion, despite the remarkable distinction between the undoped and doped flames, no obvious difference is found between the flames with different catalyst concentrations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Deactivation of SARS-CoV-2 by Boronic Acid-Functionalized Polymer

Boronic acid-modified polymers (BAMPs) can interact with glycoproteins and other glycosylated compounds through covalent binding of the boronic acid moieties to saccharide residues. As a first step toward evaluating the utility of BAMPs as SARS-CoV-2 antiviral agents, this COVID-19 rapid response LDRD was intended to examine the effect of BAMPs on SARS-CoV-2 spike glycoprotein and its subsequent binding with ACE2 receptor protein. Multiple different approaches were attempted in order to determine whether BAMPs based on poly(ethylene glycol) and poly(ethylenimine) bind the spike protein, but failed to produce a definitive answer. However, two different enzyme-linked immunosorbent assays clearly showed no discernable effect of boronic acid in inhibiting spike-ACE2 binding.

59 BASIC BIOLOGICAL SCIENCES↗

Liquid Structure and Transport Properties of the Deep Eutectic Solvent Ethaline

A range of techniques including physical property measurements, neutron scattering experiments, ab initio molecular dynamics, and classical molecular dynamics simulations are used to probe the structural, thermodynamic, and transport properties of a deep eutectic solvent comprised of a 1:2 molar ratio of choline chloride and ethylene glycol. This mixture, known as Ethaline, has many desirable properties for use in a range of applications, and therefore, understanding its liquid structure and transport properties is of interest. Simulation results are able to capture experimental densities, diffusivities, viscosities, and structure factors extremely well. Here, the solvation environment is dynamic and dominated by different hydrogen bonding interactions. Dynamic heterogeneities resulting from hydrogen bonding interactions are quantified. Rotational dynamics of molecular dipole moments of choline and ethylene glycol are computed and found to exhibit a fast and slow mode.

25 ENERGY STORAGE↗

Liquid-Phase Effects on Adsorption Processes in Heterogeneous Catalysis

Aqueous solvation free energies of adsorption have recently been measured for phenol adsorption on Pt(111). Endergonic solvent effects of ~1 eV suggest solvents dramatically influence a metal catalyst’s activity with significant implications for the catalyst design. However, measurements are indirect and involve adsorption isotherm models, which potentially reduces the reliability of the extracted energy values. Computational, implicit solvation models predict exergonic solvation effects for phenol adsorption, failing to agree with measurements even qualitatively. In this study, an explicit, hybrid quantum mechanical/molecular mechanical approach for computing solvation free energies of adsorption is developed, solvation free energies of phenol adsorption are computed, and experimental data for solvation free energies of phenol adsorption are reanalyzed using multiple adsorption isotherm models. Explicit solvation calculations predict an endergonic solvation free energy for phenol adsorption that agrees well with measurements to within the experimental and force field uncertainties. Computed adsorption free energies of solvation of carbon monoxide, ethylene glycol, benzene, and phenol over the (111) facet of Pt and Cu suggest that liquid water destabilizes all adsorbed species, with the largest impact on the largest adsorbates.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Multiple Functional Bonds Integrated Interphases for Long Cycle Sodium-Ion Batteries

Sodium-ion batteries (SIBs) have garnered significant interest as one of the most promising energy suppliers for power grid energy storage. However, the poor electrode/electrolyte interfacial stability leads to continual electrolyte decomposition and transition metal dissolution, resulting in rapid performance degradation of SIBs. In this work, we propose a strategy integrating multiple functional bonds to regulate electrode/electrolyte interphase by triple-coupling of succinonitrile (SN), sodium hexafluorophosphate (NaPF 6 ) and fluorinated ethylene carbonate (FEC). Theoretical calculation and experiment results show that the solvation structure of Na + and ClO 4 – is effectively reconfigured by the solvated FEC, SN and PF 6 – in PC-based carbonate electrolyte. The newly developed electrolyte demonstrates increased Na + -FEC coordination, weakened interaction of Na + -PC and participation of SN and PF 6 – anions in solvation, resulting in the formation of a conformal interfacial layer comprising of sodium oxynitrides (NaN x O y ), sodium fluoride (NaF) and phosphorus oxide compounds (NaP x O y ). Consequently, a 3 Ah pouch full cell of hard carbon//NaNi 1/3 Fe 1/3 Mn 1/3 O 2 exhibits an excellent capacity retention of 90.4 % after 1000 cycles. Detailed postmortem analysis of interface chemistry is further illustrated by multiple characterization methods. Finally, this study provides a new avenue for developing electrolyte formulations with multiple functional bonds integrated interphases to significantly improve the long-term cycling stability of SIBs.

25 ENERGY STORAGE↗