Synthesis, liquid crystalline self-assembly, organogel behavior, and DFT investigation of first phenolphthalein-based hexacatenar

Different building blocks in organic molecules could induce complex intermolecular interactions to lead to different supramolecular micro/nanostructures in bulk and solution states. Herein, the first new phenolphthalein-based hexacatenar containing a central phenolphthalein fluorochrome functionalized with two dendritic wings is synthesized by click reaction. The polarized optical microscopy, differential scanning calorimetry, and small-angle X-ray diffraction data demonstrated that the reported phenolphthalein-based hexacatenar could self-assemble into hexagonal columnar mesophase in the bulk state and could form organogel with distinct morphologies in some common organic solvents due to intermolecular interactions. Density functional theory calculation results showed highly twisted molecular conformation, distinct charge distribution, and asymmetrical electronic property, which might be essential for the stabilization of columnar mesophase and organogel. Therefore, this work provides a method to develop soft materials containing different functional building blocks with complex self-assemblies.</p

Reactive Dynamics Simulation Study on the Pyrolysis of Polymer Precursors To Generate Amorphous Silicon Oxycarbide Structures

Amorphous silicon oxycarbide (SiOC) ceramics have extensive applications as structural and functional materials because of their unique properties. Preparation of SiOC from the pyrolysis of polymer precursors involves a complicated process of chemical reactions, various bond redistributions, and so on. With the aim to gain more insights into this and obtain a SiOC structure model, a series of molecular dynamics (MD) simulations integrated with a shell programming of gas removal scheme were implemented. Here, we chose hydridopolycarbosilane and polymethylhydrosiloxane as polymer precursors and constructed a rational polymer atomic model by using a reactive force field ReaxFF derived from elsewhere, which has been tested and verified to be applicable to our C/Si/H/O system. MD simulations of pyrolysis of the polymers indicated that H₂ and CH₄ were the major gas products, which were deleted through NVT-MD simulations along with the script code mimicking the experimental process. The atomic model of the dense SiOC was obtained after compression and further equilibration of the solid structure. The final SiOC structure was analyzed by computing its radial distribution function. It contains C–C, Si–O, Si–C, and Si–Si bonds, which agrees well with the experimental data. These results confirm the accuracy of the MD simulations and the atomic model of SiOC ceramics

Reactive Dynamics Simulation Study on the Pyrolysis of Polymer Precursors To Generate Amorphous Silicon Oxycarbide Structures

Amorphous silicon oxycarbide (SiOC) ceramics have extensive applications as structural and functional materials because of their unique properties. Preparation of SiOC from the pyrolysis of polymer precursors involves a complicated process of chemical reactions, various bond redistributions, and so on. With the aim to gain more insights into this and obtain a SiOC structure model, a series of molecular dynamics (MD) simulations integrated with a shell programming of gas removal scheme were implemented. Here, we chose hydridopolycarbosilane and polymethylhydrosiloxane as polymer precursors and constructed a rational polymer atomic model by using a reactive force field ReaxFF derived from elsewhere, which has been tested and verified to be applicable to our C/Si/H/O system. MD simulations of pyrolysis of the polymers indicated that H₂ and CH₄ were the major gas products, which were deleted through NVT-MD simulations along with the script code mimicking the experimental process. The atomic model of the dense SiOC was obtained after compression and further equilibration of the solid structure. The final SiOC structure was analyzed by computing its radial distribution function. It contains C–C, Si–O, Si–C, and Si–Si bonds, which agrees well with the experimental data. These results confirm the accuracy of the MD simulations and the atomic model of SiOC ceramics

Reactive Dynamics Simulation Study on the Pyrolysis of Polymer Precursors To Generate Amorphous Silicon Oxycarbide Structures

Amorphous silicon oxycarbide (SiOC) ceramics have extensive applications as structural and functional materials because of their unique properties. Preparation of SiOC from the pyrolysis of polymer precursors involves a complicated process of chemical reactions, various bond redistributions, and so on. With the aim to gain more insights into this and obtain a SiOC structure model, a series of molecular dynamics (MD) simulations integrated with a shell programming of gas removal scheme were implemented. Here, we chose hydridopolycarbosilane and polymethylhydrosiloxane as polymer precursors and constructed a rational polymer atomic model by using a reactive force field ReaxFF derived from elsewhere, which has been tested and verified to be applicable to our C/Si/H/O system. MD simulations of pyrolysis of the polymers indicated that H₂ and CH₄ were the major gas products, which were deleted through NVT-MD simulations along with the script code mimicking the experimental process. The atomic model of the dense SiOC was obtained after compression and further equilibration of the solid structure. The final SiOC structure was analyzed by computing its radial distribution function. It contains C–C, Si–O, Si–C, and Si–Si bonds, which agrees well with the experimental data. These results confirm the accuracy of the MD simulations and the atomic model of SiOC ceramics

Light-Augmented Multi-ion Interaction in MXene Membrane for Simultaneous Water Treatment and Osmotic Power Generation

The mixing of wastewater and natural water releases abundant osmotic energy. Harvesting this energy could significantly reduce the energy and economic cost of water treatment, leading to sustainable wastewater treatment technology. Yet, such energy harvesting is highly challenging because it requires a material that is highly permeable to nontoxic ions while rejecting toxic ions in wastewater to reach high power density and prevent environmental pollution. In this work, we demonstrate that a light-augmented biomimetic multi-ion interaction in an MXene membrane can simultaneously realize high permeability of Na+ ions for enhanced osmotic power generation and high selectivity to heavy metal ions up to a ratio of 2050 for wastewater treatment. The Na+ permeability is enhanced by the photothermal effect of the MXene membrane. The transport of heavy metal ions, however, is suppressed because, under angstrom-confinement, heavy metal ions are strongly electrostatically repelled by the increased number of permeating Na+ ions. As a result, the membrane can stably generate osmotic power from simulated industrial wastewater, and the power density can be enhanced by 4 times under light illumination of approximate 1 sun intensity. This work highlights the importance of multi-ion interaction for the transport properties of ionic materials, which remains rarely investigated and poorly understood in previous studies

Sensitive and Facile Electrochemiluminescent Immunoassay for Detecting Genetically Modified Rapeseed Based on Novel Carbon Nanoparticles

A highly sensitive electrochemiluminescent (ECL) immunoassay targeting PAT/<i>bar</i> protein was facilely developed for genetically modified (GM) rapeseed detection using carbon nanoparticles (CNPs) originally prepared from printer toner. In this work, CNPs linked with antibody for PAT/<i>bar</i> protein were used to modify a working electrode. After an immunoreaction between the PAT/<i>bar</i> protein and its antibody, the immunocomplex formed on the electrode receptor region resulted in an inhibition of electron transfer between the electrode surface and the ECL substance, thus led to a decrease of ECL response. Under the optimal conditions, the ECL responses linearly decreased as the increase of the PAT/<i>bar</i> protein concentration and the GM rapeseed RF3 content in the ranges of 0.10–10 ng/mL and 0.050–1.0%, with the limits of detection of 0.050 ng/mL and 0.020% (S/N = 3). These results open a facile, sensitive, and rapid approach for the safety control of agricultural GM rape