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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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Photo-Induced Charge Transfer of Fullerene and Non-Fullerene Conjugated Polymer Blends via Ab Initio Excited-State Dynamics
Organic conjugated polymers (CPs) are promising candidates for organic photovoltaic (OPV) devices due to their unique tunable mechanical and optoelectronic performance. Over the last decade, optoelectronic properties of narrow band gap CPs as a blend with acceptor units are largely optimized, which leads to noticeable progress in OPV technology. However, their power conversion efficiency is still lower than their organic counterparts (i.e., silicon), limiting their practical usage. In this study, we employ ab initio molecular dynamics to explore photo-induced charge transfer (CT) of the diketopyrrolopyrrole-based polymer as a blend with non-fullerene (i.e., ITIC) and fullerene (i.e., PCBM) acceptor units. The results of charge carrier dynamics induced by selected photoexcitation show that hole density redistribution in space is much faster than electron relaxation. We track the relaxation rates of charge carriers over time, where the derivative of the difference between the rate of electron and hole implies the current density at zero voltage. Furthermore, this can be utilized to characterize the CT performance of CPs blended with different acceptor units. Relaxation rate results indicate that CP blend with ITIC promises a better PV performance, illustrating that the current computational approach opens the door to determine bulk heterojunctions’ electronic performance for OPV devices and narrowing down the list of potential donor–acceptor candidates.
Solid-State NMR Spectroscopy to Probe State and Phase Transitions in Frozen Solutions
Not provided.
Electrochemical Modeling of GITT Measurements for Improved Solid-State Diffusion Coefficient Evaluation
Not Available
The molecular basis for recognition of 5'-NNNCC-3' PAM and its methylation state by Acidothermus cellulolyticus Cas9
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Solid-state rigid-rod polymer composite electrolytes with nanocrystalline lithium ion pathways
A critical challenge for next-generation lithium-based batteries lies in development of electrolytes that enable thermal safety along with use of high-energy-density electrodes. We describe molecular ionic composite (MIC) electrolytes based on an aligned liquid crystalline polymer combined with ionic liquids and concentrated Li salt. This high strength (200 MPa) and non-flammable solid electrolyte possesses outstanding Li + conductivity (1 mS cm -1 at 25 °C) and electrochemical stability (5.6 V vs Li|Li + ) while suppressing dendrite growth and exhibiting low interfacial resistance (32 Ω cm 2 ) and overpotentials (≤ 120 mV @ 1 mA cm -2 ) during Li symmetric cell cycling. A heterogeneous salt doping process modifies a locally ordered polymer-ion assembly to incorporate an inter-grain network filled with defective LiFSI & LiBF 4 nanocrystals, strongly enhancing Li + conduction. Furthermore, this modular material fabrication platform shows promise for safe and high-energy-density energy storage and conversion applications, incorporating the fast transport of ceramic-like conductors with the superior flexibility of polymer electrolytes.
Copper-coordinated cellulose ion conductors for solid-state batteries
Not provided.
Elevated nitrogenous organics in aloft atmospheric particles across the United States
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Role of the electronically-active amorphous state in low-temperature processed In2O3 thin-film transistors
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Ferroelectric state and polarization switching behaviour of ultrafine BaTiO3 nanoparticles with large-scale size uniformity
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Conductivity of cold sintered diphasic composites containing a ceramic active material and a solid-state electrolyte or carbon for all solid-state batteries
Low temperature sintering enables dense composites of ceramic active materials and conductive agents. Conductivity and microstructure of composites is characterized.
Initial-state and final-state effects on hadron production in small collision systems
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Wake state estimation of downwind turbines using recurrent neural networks for inverse dynamics modelling.
Abstract not provided.