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By direct simulation of only 2.3% of this space, we identify molecules predicted to exhibit superior assembly relative to those reported in prior work. Spectral clustering of the top candidates reveals new design rules governing assembly. This work establishes new understanding of DXXX-OPV3-XXXD assembly, identifies promising new candidates for experimental testing, and presents a computational design platform that can be generically extended to other peptide-based and peptide-like systems.When an action potential passes through a neuron, heat is first produced and then reabsorbed by the neuronal membrane, resulting in a small measurable temperature spike. Here, we describe the thermodynamics and molecular features of the heat production using a coarse-grained molecular dynamics approach. We study a simple unicomponent lipid bilayer membrane surrounded by physiological salt solution with and without an external electric field, which represents an imbalanced charge across the membrane. We show that the temperature increases significantly upon removal of the electric field under constant pressure conditions. The potential energy converted to heat is initially stored mainly in the imbalanced ion distribution across the membrane and the elastic energy of the membrane has only a minor role to play. We demonstrate that the mechanism of heat production involves interaction between ions as well as lipid headgroup dipoles while the interactions between polar water molecules and lipid headgroup dipoles absorbs a considerable portion of such produced heat upon removal of the electric field. Our data provide novel thermodynamic insights into the molecular processes governing membrane reorganization upon discharging of lipid membranes and insight into energy metabolism in nerves.The self-assembly of zinc(II) acetate tetrahydrate, a flexible tetrapyridyl ligand, tetrakis(3-pyridyloxymethylene)methane (3-tpom), a bent dicarboxylic acid, and 4,4'-(dimethylsilanediyl)bis- benzoic acid (H2L) under solvothermal conditions has resulted in the formation of a microporous zinc(II)-organic framework, [Zn2(3-tpom)(L)2]·2H2On (1). The framework exhibits very good thermal stability as evident from the thermogravimetric analysis, which is further supported by variable temperature powder X-ray diffraction analysis. The microporous nature of the framework has been established by the gas adsorption analysis. The framework exhibits exceptionally selective carbon dioxide adsorption in contrast with other gases having comparatively larger kinetic diameters (3.64 Å for N2 and 3.8 Å for CH4) under ambient conditions (298 K and 1 bar pressure). Further, the framework decorated with catalytically active unsaturated metal sites acts as a good catalyst toward the cycloaddition reaction of CO2 with epoxides and the three-component Strecker reaction at ambient conditions and without the requirement of any solvent. The heterogeneous nature along with good catalytic activity at ambient and solvent-free conditions entitles 1 as an excellent catalyst for these organic transformations.Quantum dot (QD)-based optoelectronics have received great interest for versatile applications because of their excellent photosensitivity, facile solution processability, and the wide range of band gap tunability. In addition, QD-based hybrid devices, which are combined with various high-mobility semiconductors, have been actively researched to enhance the optoelectronic characteristics and maximize the zero-dimensional structural advantages, such as tunable band gap and high light absorption. However, the difficulty of highly efficient charge transfer between QDs and the semiconductors and the lack of systematic analysis for the interfaces have impeded the fidelity of this platform, resulting in complex device architectures and unsatisfactory device performance. Here, we report ultrahigh detective phototransistors with highly efficient photo-induced charge separation using a Sn2S64--capped CdSe QD/amorphous oxide semiconductor (AOS) hybrid structure. The photo-induced electron transfer characteristics at the interface of the two materials were comprehensively investigated with an array of electrochemical and spectroscopic analyses. In particular, photocurrent imaging microscopy revealed that interface engineering in QD/AOS with chelating chalcometallate ligands causes efficient charge transfer, resulting in photovoltaic-dominated responses over the whole channel area. On the other hand, monodentate ligand-incorporated QD/AOS-based devices typically exhibit limited charge transfer with atomic vibration, showing photo-thermoelectric-dominated responses in the drain electrode area.Naphthalene diimide (NDI)-biselenophene copolymer (PNDIBS), NDI-selenophene copolymer (PNDIS), and the fluorinated donor polymer PM6 were used to investigate how a fluorinated polymer component affects the morphology and performance of all-polymer solar cells (all-PSCs). Although the PM6PNDIBS blend system exhibits a high open-circuit voltage (Voc = 0.925 V) and a desired low optical bandgap energy loss (Eloss = 0.475 eV), the overall power conversion efficiency (PCE) was 3.1%. In contrast, PM6PNDIS blends combine a high Voc (0.967 V) with a high fill factor (FF = 0.70) to produce efficient all-PSCs with 9.1% PCE. selleckchem Furthermore, the high-performance PM6PNDIS all-PSCs could be fabricated by various solution processing approaches and at active layer thickness as high as 300 nm without compromising photovoltaic efficiency. The divergent photovoltaic properties of PNDIS and PNDIBS when paired respectively with PM6 are shown to originate from the starkly different blend morphologies and blend photophysics. Efficient PM6PNDIS blend films were found to exhibit a vertical phase stratification along with lateral phase separation, while the molecular packing had a predominant face-on orientation. Bulk lateral phase separation with both face-on and edge-on molecular orientations featured in the poor-performing PM6PNDIBS blend films. Enhanced charge photogeneration and suppressed geminate and bimolecular recombinations with 99% charge collection probability found in PM6PNDIS blends strongly differ from the poor charge collection probability (66%) and high electron-hole pair recombination seen in PM6PNDIBS. Our findings demonstrate that beyond the generally expected enhancement of Voc, a fluorinated polymer component in all-PSCs can also exert a positive or negative influence on photovoltaic performance via the blend morphology and blend photophysics.
Website: https://www.selleckchem.com/
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