423 research outputs found

    Wiz: a web-based tool for interactive visualization of big data

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    In an age of information, visualizing and discerning meaning from data is as important as its collection. Interactive data visualization addresses both fronts by allowing researchers to explore data beyond what static images can offer. Here, we present Wiz, a web-based application for handling and visualizing large amounts of data. Wiz does not require programming or downloadable software for its use and allows scientists and non-scientists to unravel the complexity of data by splitting their relationships through 5D visual analytics, performing multivariate data analysis, such as principal component and linear discriminant analyses, all in vivid, publication-ready figures. With the explosion of high-throughput practices for materials discovery, information streaming capabilities, and the emphasis on industrial digitalization and artificial intelligence, we expect Wiz to serve as an invaluable tool to have a broad impact in our world of big data

    Reverse Hierarchy of Alkane Adsorption in Metal–Organic Frameworks (MOFs) Revealed by Immersion Calorimetry

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    Immersion calorimetry into liquids of different dimensions is a powerful tool to learn about the pore size and shape in nanoporous solids. In general, in the absence of specific interactions with the solid surface, the accessibility of the liquid probe molecule to the inner porosity and the associated enthalpy value decreases with an increase in its kinetic diameter (bulkier molecules have lower accessibility and packing density). Although this is true for the majority of solids (e.g., activated carbons and zeolites), this study anticipates that this is not straightforward in the specific case of metal–organic frameworks (MOFs). The evaluation of different hydrocarbons and their derivatives reveals the presence of reverse selectivity for C6 isomers (2,2-dimethylbutane > 2-methylpentane > n-hexane) in UiO-66 and HKUST-1, whereas size exclusion effects take place in ZIF-8. The immersion calorimetric findings have been compared with vapor adsorption isotherms and computational studies. Monte Carlo simulations suggest that the reverse selectivity in UiO-66 is attributed to the strong confinement of the dibranched hydrocarbons in the small tetragonal cages, whereas the presence of strong interactions with the open metal sites accounts for the preferential adsorption in HKUST-1. These results open the gate toward the application of immersion calorimetry for the prescreening of MOFs to identify in an easy, fast and reliable way interesting characteristics and/or properties such as separation ability, reversed hierarchy, pore-window size, presence of unsaturated metal sites, molecular accessibility, and so on.Authors would like to acknowledge financial support from MINECO (MAT2016-80285-p), Generalitat Valenciana (PROMETEOII/2014/004) and H2020 (MSCA-RISE-2016/NanoMed Project). P.Z.M. is grateful for start-up funds from the University of Sheffield

    One-dimensional metal-organic framework photonic crystals used as platforms for vapor sorption.

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    We present the fabrication of one-dimensional photonic crystals (Bragg stacks) based on a microporous metal–organic framework material and mesoporous titanium dioxide. The Bragg stack heterostructures were obtained using two complementary synthesis approaches utilizing the bottom-up assembly of heterogeneous, i.e. two-component photonic crystal multilayer structures. Zeolitic imidazolate framework ZIF-8 and mesoporous titanium dioxide were chosen as functional components with different refractive indices. While ZIF-8 is intended to impart molecular selectivity, mesoporous TiO2 is used to ensure high refractive index contrast and to guarantee molecular diffusion within the Bragg stack. The combination of micro- and mesoporosity within one scaffold endows the 1D-MOF PC with characteristic adsorption properties upon exposure to various organic vapors. In this context, the sorption behavior of the photonic material was studied as a function of partial pressure of organic vapors. The results show that the multilayered photonic heterostructures are sensitive and selective towards a series of chemically similar solvent vapors. It is thus anticipated that the concept of multilayer heterogeneous photonic structures will provide a versatile platform for future selective, label-free optical sensors
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