158 research outputs found

    Discovery of an Optimal Porous Crystalline Material for the Capture of Chemical Warfare Agents

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    Chemical warfare agents (CWAs) are regarded as a critical challenge in our society. Here, we use a high-throughput computational screening strategy backed up by experimental validation to identify and synthesize a promising porous material for CWA removal under humid conditions. Starting with a database of 2,932 existing metal-organic framework (MOF) structures, we selected those possessing cavities big enough to adsorb well-known CWAs such as sarin, soman, and mustard gas as well as their nontoxic simulants. We used Widom method to reduce significantly the simulation time of water adsorption, allowing us to shortlist 156 hydrophobic MOFs where water will not compete with the CWAs to get adsorbed. We then moved to grand canonical Monte Carlo (GCMC) simulations to assess the removal capacity of CWAs. We selected the best candidates in terms of performance but also in terms of chemical stability and moved to synthesis and experimental breakthrough adsorption to probe the predicted, excellent performance. This computational-experimental work represents a fast and efficient approach to screen porous materials in applications that involve the presence of moisture

    Drug delivery and controlled release from biocompatible metal-organic frameworks using mechanical amorphization

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    We have used a family of Zr-based metal-organic frameworks (MOFs) with different functionalized (bromo, nitro and amino) and extended linkers for drug delivery. We loaded the materials with the fluorescent model molecule calcein and the anticancer drug α-cyano-4-hydroxycinnamic acid (α-CHC), and consequently performed a mechanical amorphization process to attempt to control the delivery of guest molecules. Our analysis revealed that the loading values of both molecules were higher for the MOFs containing unfunctionalized linkers. Confocal microscopy showed that all the materials were able to penetrate into cells, and the therapeutic effect of α-CHC on HeLa cells was enhanced when loaded (20 wt%) into the MOF with the longest linker. On one hand, calcein release required up to 3 days from the crystalline form for all the materials. On the other hand, the amorphous counterparts containing the bromo and nitro functional groups released only a fraction of the total loaded amount, and in the case of the amino-MOF a slow and progressive release was successfully achieved for 15 days. In the case of the materials loaded with α-CHC, no difference was observed between the crystalline and amorphous form of the materials. These results highlight the necessity of a balance between the pore size of the materials and the size of the guest molecules to accomplish a successful and efficient sustained release using this mechanical ball-milling process. Additionally, the endocytic pathway used by cells to internalize these MOFs may lead to diverse final cellular locations and consequently, different therapeutic effects. Understanding these cellular mechanisms will drive the design of more effective MOFs for drug delivery applications.C.A.O. thanks Becas Chile and the Cambridge Trust for funding. D.F.J. thanks the Royal Society (UK) for funding through a University Research Fellowship. RSF thanks the Royal Society for receipt of a University Research Fellowship and the EPSRC (EP/L004461/1) and The University of Glasgow for funding. A.K.C is grateful to the European Research Council for an Advanced Investigator Award

    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

    Targeted classification of metal–organic frameworks in the Cambridge structural database (CSD)

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    Large-scale targeted exploration of metal–organic frameworks (MOFs) with characteristics such as specific surface chemistry or metal-cluster family has not been investigated so far. These definitions are particularly important because they can define the way MOFs interact with specific molecules (e.g. their hydrophilic/phobic character) or their physicochemical stability. We report here the development of algorithms to break down the overarching family of MOFs into a number of subgroups according to some of their key chemical and physical features. Available within the Cambridge Crystallographic Data Centre's (CCDC) software, we introduce new approaches to allow researchers to browse and efficiently look for targeted MOF families based on some of the most well-known secondary building units. We then classify them in terms of their crystalline properties: metal-cluster, network and pore dimensionality, surface chemistry (i.e. functional groups) and chirality. This dynamic database and family of algorithms allow experimentalists and computational users to benefit from the developed criteria to look for specific classes of MOFs but also enable users – and encourage them – to develop additional MOF queries based on desired chemistries. These tools are backed-up by an interactive web-based data explorer containing all the data obtained. We also demonstrate the usefulness of these tools with a high-throughput screening for hydrogen storage at room temperature. This toolbox, integrated in the CCDC software, will guide future exploration of MOFs and similar materials, as well as their design and development for an ever-increasing range of potential applications
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