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At least 451 records · Page 25

Controlled n –Doping of Naphthalene Diimide–Based Two–Dimensional Polymers

Two-dimensional polymers (2DPs) are promising as structurally well-defined, permanently porous, organic semiconductors. However, 2DPs are nearly always isolated as closed shell organic species with limited charge carriers, which leads to low bulk conductivities. Here, we enhance the bulk conductivity of two naphthalene diimide (NDI)-containing 2DP semiconductors by controllably n-doping the NDI units using cobaltocene (CoCp 2 ). Optical and transient microwave spectroscopy reveals that both as-prepared NDI-containing 2DPs are semiconducting with sub-2 eV optical bandgaps and photoexcited charge-carrier lifetimes of tens of nanoseconds. Following reduction with CoCp 2 , both 2DPs largely retain their periodic structures and exhibit optical and electron-spin resonance spectroscopic features consistent with the presence of NDI-radical anions. Here, while the native NDI-based 2DPs are electronically insulating, maximum bulk conductivities of >10 –4 S cm –1 are achieved by substoichiometric levels of n-doping. Density functional theory calculations show that the strongest electronic couplings in these 2DPs exist in the out-of-plane (π-stacking) crystallographic directions, which indicates that cross-plane electronic transport through NDI stacks is primarily responsible for the observed electronic conductivity. Taken together, this study underlines that controlled molecular doping is a useful approach to access structurally well-defined, paramagnetic, 2DP n-type semiconductors with measurable bulk electronic conductivities of interest for electronic or spintronic devices.

2D polymers↗

Polysilaketals: High‐Performance Polyether‐Based Electrolytes with Tunable Disubstituted Silane Linkers

Abstract Polymer electrolytes exhibit higher energy density and improved safety in lithium‐ion batteries relative to traditionally used liquid electrolytes but are currently limited by their lower electrochemical performance. Aiming to access polymer electrolytes with competitive electrochemical properties, we developed the anionic ring‐opening polymerization (AROP) of cyclic silaketals to synthesize amorphous silicon‐containing polyether‐based electrolytes with varying substituent bulk of the general formula [OSi(R) 2 (CH 2 CH 2 O) 2 ] n (R=alkyl, phenyl). As opposed to previously reported uncontrolled polycondensation routes toward low molecular weight polysilaketals, AROP allows access to targeted molecular weights above the entanglement threshold of the polymers. The polysilaketal with the lowest steric bulk (P(OSi Me,Me ‐2EO)) exceeds the conductivity of poly(ethylene oxide) (PEO), a leading polymer electrolyte. To the best of our knowledge, this is the first solid polymer electrolyte to achieve this benchmark. Steric bulk in polysilaketals was found to impart stability and two bulkier polysilaketals, P(OSi Et,Et ‐2EO) and P(OSi Me,Ph ‐2EO), exhibited higher current fractions than PEO over a wide range of salt loadings. Moreover, the efficacy of P(OSi Et,Et ‐2EO) was competitive with that of PEO. Taken together, the tunable and competitive electrochemical properties of polysilaketals validate the systematic incorporation of silyl groups as a strategy to access high performance polymer electrolytes.

Rugh, Haley J.↗

Polysilaketals: High‐Performance Polyether‐Based Electrolytes with Tunable Disubstituted Silane Linkers

Polymer electrolytes exhibit higher energy density and improved safety in lithium-ion batteries relative to traditionally used liquid electrolytes but are currently limited by their lower electrochemical performance. Aiming to access polymer electrolytes with competitive electrochemical properties, we developed the anionic ring-opening polymerization (AROP) of cyclic silaketals to synthesize amorphous silicon-containing polyether-based electrolytes with varying substituent bulk of the general formula [OSi(R)2(CH2CH2O)2]n (R=alkyl, phenyl). As opposed to previously reported uncontrolled polycondensation routes toward low molecular weight polysilaketals, AROP allows access to targeted molecular weights above the entanglement threshold of the polymers. The polysilaketal with the lowest steric bulk (P(OSiMe,Me-2EO)) exceeds the conductivity of poly(ethylene oxide) (PEO), a leading polymer electrolyte. To the best of our knowledge, this is the first solid polymer electrolyte to achieve this benchmark. Steric bulk in polysilaketals was found to impart stability and two bulkier polysilaketals, P(OSiEt,Et-2EO) and P(OSiMe,Ph-2EO), exhibited higher current fractions than PEO over a wide range of salt loadings. Moreover, the efficacy of P(OSiEt,Et-2EO) was competitive with that of PEO. Taken together, the tunable and competitive electrochemical properties of polysilaketals validate the systematic incorporation of silyl groups as a strategy to access high performance polymer electrolytes.

Rugh, Haley J↗

Overcoming misconceptions in lithium metal polymer electrolyte batteries

Uncovering the truth of lithium polymer batteries. Lithium metal is the holy grail of anodes due to its 10-fold higher gravimetric capacity than graphite. All-solid-state lithium polymer electrolyte batteries are receiving significant attention due to their increased flexibility compared to inorganic solid-state electrolytes, which enhances processability, accommodates cell swelling, and enables more homogeneous interphases. However, prototype solid-state lithium polymer electrolyte batteries have been limited in their usage due to the low ionic conductivity of the electrolyte, which limits their ability to cycle lithium metal at high rates. In this opinion, we provide alternative interpretations of high-rate capability lithium metal polymer electrolytes and breakthroughs in highly ionically conductive all-solid-state polymer electrolytes. In addition, we provide guidance on how to characterize and evaluate polymer electrolytes in lithium metal batteries.

Waugh, John B↗

Polymers having stable cationic pendant groups for use as anion exchange membranes

Poly(aryl alkylene) polymers or poly(aryl-crown ether-alkylene) polymers with pendant cationic groups are provided which have an alkaline-stable cation, such as imidazolium, introduced into a rigid aromatic polymer backbone free of ether bonds. Hydroxide exchange membranes or hydroxide exchange ionomers formed from these polymers exhibit superior chemical stability, hydroxide conductivity, decreased water uptake, good solubility in selected solvents, and improved mechanical properties in an ambient dry state as compared to conventional hydroxide exchange membranes or ionomers. Hydroxide exchange membrane fuel cells and hydroxide exchange membrane electrolyzers comprising the poly(aryl alkylene) polymers or poly(aryl-crown ether-alkylene) polymers with pendant cationic groups exhibit enhanced performance and durability at relatively high temperatures.

Yan, Yushan↗

Structure/property relationship of semicrystalline polymers during tensile deformation: a molecular dynamics approach

Molecular dynamics (MD) simulation with an ab initio numerical model is conducted to study the structure–property relationship of semicrystalline polymers during uniaxial deformation. The effects of chain length, temperature, and strain rate on mechanical properties are discussed. The influences of microstructural evolution such as bond length, entanglement density, and chain orientation are also studied quantitatively. The temperature will greatly affect the chain conformation in amorphous domains, and the results revealed that the interaction of amorphous and crystalline domains played a crucial role during stretching. Accordingly, the yielding of semicrystalline polymers follows different mechanisms at temperatures above and below T g . A melt-recrystallization scheme is observed during yielding at higher temperatures, while destruction of crystal structures is observed at lower temperatures at the yield point. The correlated effects of different temperatures and strain rates on mechanical properties are examined. This research is part of our efforts to develop a digital twin of a real experiment for efficient optimization of polymer material properties.

36 MATERIALS SCIENCE↗

Binding of Li + to Negatively Charged and Neutral Ligands in Polymer Electrolytes

Conceptually, single-ion polymer electrolytes (SIPE) with the anion bound to the polymer could solve major issues in Li-ion batteries, but their conductivity is too low. Experimentally, weakly interacting anionic groups have the best conductivity. To provide a theoretical basis for this result, density functional theory calculations of the optimized geometries and energies are performed for charged ligands used in SIPE. Comparison is made to neutral ligands found in dual-ion conductors, which demonstrate higher conductivity. Further, the free energy differences between adding and subtracting a ligand are small enough for the neutral ligands to have the conductivity seen experimentally. However, charged ligands have large barriers, implying that lithium transport will coincide with the slow polymer diffusion, as observed in experiments. Overall, SIPE will require additional solvent to achieve a sufficiently high conductivity. Additionally, the binding of mono- and bidentate geometries varies, providing a simple and clear reason that polarizable force fields are required for detailed interactions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Understanding the Influence of Li 7 La 3 Zr 2 O 12 Nanofibers on Critical Current Density and Coulombic Efficiency in Composite Polymer Electrolytes

Composite polymer electrolytes (CPEs)are attractive materials for solid-state lithium metal batteries, owing to their high ionic conductivity from ceramic ionic conductors and flexibility from polymer components. As with all lithium metal batteries, however, CPEs face the challenge of dendrite formation and propagation. Not only does this lower the critical current density (CCD) before cell shorting, but the uncontrolled growth of lithium deposits may limit Coulombic efficiency (CE) by creating dead lithium. Here, we present a fundamental study on how the ceramic components of CPEs influence these characteristics. CPE membranes based on poly-(ethylene oxide) and lithium bis-(trifluoro methane sulfonyl)-imide(PEO-LiTFSI) with Li 7 La 3 Zr 2 O 12 (LLZO) nanofibers were fabricated with industrially relevant roll-to-roll manufacturing techniques. Galvanostatic cycling with lithium symmetric cells shows that the CCD can be tripled by including 50 wt % LLZO, but half-cell cycling reveals that this comes at the cost of CE. Varying the LLZO loading shows that even a small amount of LLZO drastically lowers the CE, from 88% at 0 wt % LLZO to 77% at just 2 wt % LLZO. Mesoscale modeling reveals that the increase in CCD cannot be explained by an increase in the macroscopic or microscopic stiffness of the electrolyte; only the microstructure of the LLZO nanofibers in the PEO-LiTFSI matrix slows dendrite growth by presenting physical barriers that the dendrites must push or grow around. This tortuous lithium growth mechanism around the LLZO is corroborated with mass spectrometry imaging. In conclusion, this work highlights important elements to consider in the design of CPEs for high-efficiency lithium metal batteries.

36 MATERIALS SCIENCE↗

Interdigitated conducting tetrathiafulvalene-based coordination networks

Here, assembly of a novel ethylenedithio-tetrathiafulvalene (EDT-TTF) derivative bearing two adjacent 4-thiopyridyl groups with M(NCS)2 nodes (M = Fe, Co) leads to two isostructural 1D coordination polymers showing an enhancement of their electronic conductivity by six orders of magnitude (10 –6 vs. 10 –12 S cm –1 ), upon surface oxidation by iodine and subsequent generation of EDT-TTF-based radicals.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Electrochemical Random-Access Memory: Progress, Perspectives, and Opportunities

Non-von Neumann computing using neuromorphic systems based on analogue synaptic and neuronal elements has emerged as a potential solution to tackle the growing need for more efficient data processing, but progress toward practical systems has been stymied due to a lack of materials and devices with the appropriate attributes. Recently, solid state electrochemical ion-insertion, also known as electrochemical random access memory (ECRAM) has emerged as a promising approach to realize the needed device characteristics. ECRAM is a three terminal device that operates by tuning electronic conductance in functional materials through solid-state electrochemical redox reactions. This mechanism can be considered as a gate-controlled bulk modulation of dopants and/or phases in the channel. Early work demonstrating that ECRAM can achieve nearly ideal analogue synaptic characteristics has sparked tremendous interest in this approach. More recently, the realization that electrochemical ion insertion can be used to tune the electronic properties of many types of materials including transition metal oxides, layered two-dimensional materials, organic and coordination polymers, and that the changes in conductance can span orders of magnitude has further attracted interest in ECRAM as the basis for analogue synaptic elements for inference accelerators as well as for dynamical devices that can emulate a wide range of neuronal characteristics for implementation in analogue spiking neural networks. At its core, ECRAM shares many fundamental aspects with rechargeable batteries, where ion insertion materials are used extensively for their ability to reversibly store charge and energy. Computing applications, however, present drastically different requirements: systems will require many millions of devices, scaled down to tens of nanometers, all while achieving reliable electronic-state tuning at scaled-up rates and endurances, and with minimal energy dissipation and noise. Further, in this review, we discuss the history, basic concepts, recent progress, as well as the challenges and opportunities for different types of ECRAM, broadly grouped by their primary mobile ionic charge carrier, including Li, protons, and oxygen vacancies.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Joining Techniques for Novel Metal Polymer Hybrid Heat Exchangers

In the United States, over 50% of the unrecovered energy from industrial processes is in the form of low-grade heat (< 220°C). Materials and maintenance costs of common heat exchangers are typically too high to justify their usage. Polymers, though more affordable, are usually unsuitable for HX applications due to their low thermal conductivity (~0.2 W/mK). Here, we show that metal-polymer hybrids may be attractive from both performance and cost perspectives. The use of polymers further increases the resistance to corrosion by sulfuric and carbonic acids often present in flue gases. An ongoing work explores different configurations of layered polyimide-copper macroscale hybrids for heat exchanger applications using numerical simulations. This paper explores a manufacturing pathway for producing such layered hybrid tubes that involves directly rolling and bonding tapes made of polymer and copper foil into tubes. A critical problem in the fabrication process is the bonding of metal and polymers. We explore approaches involving adhesives (epoxy, acrylic and silicone) for metal/polymer interfaces and direct welding (ultrasonic) for metal/metal interfaces that can be integrated into the manufacturing process. We report characterizations of the thermomechanical properties of these joining processes. This work paves the way for realizing cost-effective manufacturing of heat exchangers for low grade waste heat recovery.

Kuntumalla, Gowtham↗

Characterizing the Influence of Organic Polymers on the Specific Reactivity of Particulate Remedial Amendments

Commercially available particulate amendments demonstrate high reactivity for effective treatment of water soluble organic and inorganic contaminants in laboratory studies; however, transport of these particles is constrained in the subsurface. In many field applications, particulate amendments are mixed with organic polymers to enhance mobility for direct push applications or stabilize suspensions for high mass loadings. As such, the interactions between particulate amendments, organic polymers and contaminant species need to be systematically investigated to properly understand mechanistic processes that facilitate predictive performance metrics for specific applications in situ . In this study, batch experiments were conducted to quantify the effects of organic polymers (xanthan gum, guar gum, and sodium alginate), polymer concentration (800 and 4,000 mg/L), and aging (up to 28 days) on chromate treatment rate and capacity by two classes of amendments: reductants [granular zero-valent iron (gZVI), micron-ZVI (mZVI), sulfur modified iron (SMI)], and an adsorbent (bismuth sub-nitrate). When particulate amendments were suspended in polymer solutions, reductants retained between 84–100% of the amendment treatment capacity. Conversely, the adsorbent maintained 63–97% relative treatment capacity of the no-polymer control. Polymer solutions had a more pronounced impact on the rate of chromate removal; first order rates of chemical reduction decreased by as much as 70% and adsorption by up to 81% relative to the no-polymer controls. Polymer–amendment aging experiments also showed decreased Cr(VI) treatment capacity; reductants decreased by as much as 24% and adsorption decreased by as much as 44% after 28 days of incubation. While polymer suspensions are needed to aid the injection of particulate amendments into the subsurface, the results from this study indicate potential losses of treatment capacity and a decrease in the rate of remedial performance due to the physical and chemical interactions between polymer suspensions and reactive particulate amendments. Simple batch systems provide baseline characterization of tripartite interactions for the removal of Cr(VI). Additional work is needed to quantify the full impact of polymers on remedial outcomes under site relevant conditions at field scale.

54 ENVIRONMENTAL SCIENCES↗

Coordinated Multiscale Modeling and Synthesis of Novel Nanostructured Composite Membranes for Solar Fuels Generation (Final Report)

Generation of carbon-based liquid fuels from reduction of CO 2 using solar energy requires the development of improved membranes that provide good ionic conductivity and mechanical properties while minimizing the crossover of gases and reduction products. Using closely coordinated multiscale modeling, synthesis and characterization studies we propose to investigate and develop novel nanostructured composite membranes with applications to conversion of carbon dioxide to storable chemical fuels. The envisioned proton exchange membranes (PEMs) will be based on a support of self- assembling polymer-modified nanoparticles with controllable porosity and tortuosity. The use of a nanoparticle support will provide control of transport and mechanical properties of the membranes. Tuning the copolymer modification of nanoparticles (polymer architectures, brush grafting density) will allow to optimize the ion (proton) transport via the Grotthuss mechanism through narrow hydrated channels while minimizing crossover of gases and reaction products due to the high density of the grafted brush and use of a non-ionic conducting glassy polymers to fill spaces between polymer-grafted nanoparticles. In Phase I synthesis of the copolymers and their attachment to the nanoparticle support will be guided by multiscale simulations that include atomistic molecular dynamics and continuum-level transport simulations. The former will include reactive and non-reactive atomistic simulations that will provide key insight into nanoscale polymer morphology and ion/molecular transport mechanisms need to optimize the copolymer structure. The latter will provide insight into the role of nanoparticle self-assembly on the global transport of ionic and molecular species. The proton conduction and CO 2 /methanol permeability of the membranes will be experimentally characterized as well as simulated and will be correlated with morphology and polymer structure. Prototypes of optimal membranes will be fabricated and characterized at the end of the project. Successful development of improved nanostructured composite PEMs and demonstration of the simulation-guided materials-by-design paradigm will result in our ability to design and synthesize membranes for a wide variety of solar fuels generation and related electrochemical applications.

14 SOLAR ENERGY↗

Cracking in polymer substrates for flexible electronic devices and its mitigation

Mechanical reliability plays a critical role in determining the durability of flexible electronic devices because of the significant mechanical stresses they experience during manufacturing and operation. Many such devices are built on sheets comprising stiff transparent-conducting oxide (TCO) electrode films on compliant polymer substrates, and it is generally assumed that the high-toughness polymer substrates do not crack. Contrary to this assumption, here we show extensive cracking in the polymer substrates during bending of a variety of TCO/polymer sheets, and a device example — flexible perovskite solar cells. Such substrate cracking, which compromises the overall mechanical integrity of the entire device, is driven by the amplified stress-intensity factor caused by the elastic mismatch at the film/substrate interface. To mitigate this substrate cracking, an interlayer-engineering approach is designed and experimentally demonstrated. This approach is potentially applicable to myriad flexible electronic devices, with stiff films on compliant substrates, for improving their durability and reliability.

42 ENGINEERING↗

High throughput, spatially resolved thermal properties measurement using attachable and reusable 3ω sensors

The 3ω method is a well-established thermal technique used to measure the thermal conductivity of materials and the thermal resistance of interfaces. It has significant advantages over other steady state and transient thermal techniques in its ability to provide spatially resolved thermal property measurements over a wide range of thermal conductivity. Despite its advantages, it has been restricted to lab-scale use because of the difficulty involved in sample preparation and sensor fabrication and is limited to non-metallic substrates. High-throughput 3ω measurements with reusable sensors have not been realized yet. In this work, we demonstrate a method of applying reusable 3ω sensors fabricated on flexible polyimide films to measure bulk and spatially resolved thermal properties. Here, we establish the limits of thermal conductivity measurement with the method to be 1 to 200 W/mK, and within the measurement limit, we verify the method by comparing the measured thermal conductivities of standard samples with established values. From the 3ω measurements, we also determine the thermal resistance of an interlayer of thermal grease as a function of pressure and compare it against the resistance calculated from direct thickness measurements to demonstrate the ability of this method to provide spatially resolved subsurface information. The technique presented is general and applicable to both metallic and non-metallic substrates, providing a method for high-throughput 3ω measurements with reusable sensors and without considerable sample preparation.

47 OTHER INSTRUMENTATION↗

Interpreting test temperature and loading rate effects on the fracture toughness of polymer-metal interfaces via time–temperature superposition

Here, in this letter, we present interfacial fracture toughness data for a polymer-metal interface where tests were conducted at various test temperatures T and loading rates $\dot{δ}$. An adhesively bonded asymmetric double cantilever beam (ADCB) specimen was utilized to measure toughness. ADCB specimens were created by bonding a thinner, upper adherend to a thicker, lower adherend (both 6061 T6 aluminum) using a thin layer of epoxy adhesive, such that the crack propagated along the interface between the thinner adherend and the epoxy layer. The specimens were tested at T from 25 to 65 °C and $\dot{δ}$ from 0.002 to 0.2 mm/s. The measured interfacial toughness Γ increased as both T and $\dot{δ}$ increased. For an ADCB specimen loaded at a constant $\dot{δ}$, the energy release rate G increases as the crack length a increases. For this reason, we defined rate effects in terms of the rate of change in the energy release rate $\dot{G}$. Although not rigorously correct, a formal application of time–temperature superposition (TTS) analysis to the Γ data provided useful insights on the observed dependencies. In the TTS-shifted data, Γ decreased and then increased for monotonically increasing $\dot{G}$. Thus, the TTS analysis suggests that there is a minimum value of Γ. This minimum value could be used to define a lower bound in Γ when designing critical engineering applications that are subjected to T and $\dot{δ}$ excursions.

36 MATERIALS SCIENCE↗

Effect of Sulfonation Level on the Percolated Morphology and Proton Conductivity of Hydrated Fluorine-Free Copolymers: Experiments and Simulations

Using all-atom molecular dynamics simulations and a variety of experimental methods, we previously reported on a linear polyethylene with pendant phenyl sulfonated groups precisely on every fifth carbon along the backbone. With increasing relative humidity this fluorine-free polymer self-assembled to form nanoscale water channels and exhibited exceptional proton conductivity. Expanding upon those findings, here we explore partially sulfonated random copolymers, referred to as p 5PhSH-Y. Using either acetyl sulfate or sulfuric acid, a wide range of sulfonation levels were prepared ( Y = 34−98%) corresponding to ion-exchange capacities (IEC) of 2.0−4.4 mmol/g. Combining experimental techniques and all-atom molecular dynamics simulations, we study the effect of Y on water uptake, nanoscale morphology, and the proton/water transport properties of p5PhSH- Y . The proton conductivity of p 5PhSH- Y increases with relative humidity and with Y and achieves values in excess of 0.1 S/cm. These high conductivities are attributed to high IEC and welldeveloped nanoscale percolated hydrophilic domains made possible by the flexible backbone. We quantitatively describe the nature of the water channels using the characteristic distance, channel width distribution, the area per sulfonate group at the hydrophilic/ hydrophobic interface, and the fractal dimension. Notably, the channel widths and the areas per sulfonate group are nominally independent of the level of sulfonation, while depending significantly on the level of hydration. The fractal dimension of the water channels correlates strongly with the water diffusion coefficients calculated from the molecular dynamics (MD) simulations. These findings demonstrate that the p 5PhSH- Y hydrocarbon copolymers can be modified to tune properties, particularly proton conductivity.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗