Mccormicksteffensen9779

Consequently, at an optimum compositional ratio of Cu/(Zn+Sn) = ∼0.6, the power conversion efficiency (PCE) is significantly improved from 6.42 to 11.04% with a record open-circuit voltage (VOC) deficit of 537 mV.Atomistic molecular dynamics simulations were performed, and an extensive set of analyses were undertaken to understand the ion transport mechanism in the polymerized ionic liquid poly(C2VIm)Tf2N. The ion hopping events were investigated at different time scales. Ion hopping was examined by monitoring the instantaneous cation-anion association and dissociation. Ion diffusion was subsequently evaluated with correlation functions and the calculation of relaxation times at different time scales. Dynamical heterogeneity in the mobility of the ions was observed with only a small portion of the anions classified as fast mobile ions. L-NAME The mobile ions were characterized as the ones traveling farther than a certain distance during a characteristic period, which was much longer than the time scale of the instant ion pair dissociation. Effective hopping of the mobile ions contributed to the diffusivity which was dominated by interchain hopping and generally facilitated with five associating cations from two different polymer chains. Mobile anions had relatively fewer associating cations from more associating chains than immobile anions. The stringlike cooperative motion was observed in the mobile anions. The string length was determined to decrease with increasing temperature. These findings provided an in-depth understanding of the ion transport in polymerized ionic liquids and important information for the rational design of novel materials.We demonstrate the preparation of anthanthrene derivatives with fused five-membered rings. These new derivatives are prepared by a palladium catalyzed cyclopentannulation reaction from precursors derived from the low-cost dye Vat Orange 3 (4,10-dibromoanthanthrone). The new cyclopentaanthanthrene compounds possess reduced optical and electrochemical gaps (∼0.9 eV) compared to anthanthrene derivatives and are electron acceptors with lowest unoccupied molecular orbital energies from ∼ -3.4 to -3.9 eV.Dynamic covalent polymer networks (DCPN) have historically attracted attention for their unique roles in chemical recycling and self-healing, which are both relevant for sustainable societal development. Efforts in these directions have intensified in the past decade with notable progress in newly discovered dynamic covalent chemistry, fundamental material concepts, and extension toward emerging applications including energy and electronic devices. Beyond that, the values of DCPN in discovering/designing functional properties not offered by classical thermoplastic and thermoset polymers have recently gained traction. In particular, the dynamic bond exchangeability of DCPN has shown unparalleled design versatility in various areas including shape-shifting materials/devices, artificial muscles, and microfabrication. Going beyond this basic bond exchangeability, various molecular mechanisms to manipulate network topologies (topological transformation) have led to opportunities to program polymers, with notable concepts such as living networks and topological isomerization. In this review, we provide an overview of the above progress with particular focuses on molecular design strategies for the exploitation of functional material properties. Based on this, we point out the remaining issues and offer perspectives on how this class of materials can shape the future in ways that are complementary with classical thermoplastic and thermoset polymers.Density functional theory calculations were used to investigate the phase transformations of Li x TiO2 (at 0 ≤ x ≤ 1), solid-state Li+ diffusion, and interfacial charge-transfer reactions in both crystalline and amorphous forms of TiO2. It is shown that in contrast to crystalline TiO2 polymorphs, the energy barrier to Li+ diffusion in amorphous TiO2 decreases with increasing mole fraction of Li+ due to the changes of chemical species pair interactions following the progressive filling of low-energy Li+ trapping sites. Sites with longer Li-Ti and Li-O interactions exhibit lower Li+ insertion energies and higher migration energy barriers. Due to its disordered atomic arrangement and increasing Li+ diffusivity at higher mole fractions, amorphous TiO2 exhibits both surface and bulk storage mechanisms. The results suggest that nanostructuring of crystalline TiO2 can increase both the rate and capacity because the capacity dependence on the bulk storage mechanism is minimized and replaced with the surface storage mechanism. These insights into Li+ storage mechanisms in different forms of TiO2 can guide the fabrication of TiO2 electrodes to maximize the capacity and rate performance in the future.Nitrogen oxides (NO x ) play a key role in regulating the oxidizing capacity of the atmosphere through controlling the abundance of O3, OH, and other important gas and particle species. Some recent studies have suggested that particulate nitrate, which is conventionally considered as the ultimate oxidation product of NO x , can undergo "renoxification" via photolysis, recycling NO x and HONO back to the gas phase. However, there are large discrepancies in estimates of the importance of this channel, with reported renoxification rate constants spanning three orders of magnitude. In addition, previous laboratory studies derived the rate constant using bulk particle samples collected on substrates instead of suspended particles. In this work, we study renoxification of suspended submicron particulate sodium and ammonium nitrate through controlled laboratory photolysis experiments using an environmental chamber. We find that, under atmospherically relevant wavelengths and relative humidities, particulate inorganic nitrate releases NO x and HONO less than 10 times as rapidly as gaseous nitric acid, putting our measurements on the low end of recently reported renoxification rate constants. To the extent that our laboratory conditions are representative of the real atmosphere, renoxification from the photolysis of inorganic particulate nitrate appears to play a limited role in contributing to the NO x and OH budgets in remote environments. These results are based on simplified model systems; future studies should investigate renoxification of more complex aerosol mixtures that represent a broader spectrum of aerosol properties to better constrain the photolysis of ambient aerosols.