Modeling and Simulation
ehsan salehi; Golara Nikravesh; Masoud Mandooie
Abstract
Metal-organic frameworks have emerged as extended-network, tunable, crystalline hydrogen storage adsorbents. The uptake of H2 on Zn4O-based MOFs with different linkers was studied in the current work. The binding energies, consecutive binding energy and step energy of H2-adsorption on MOF-177, MOF-200 ...
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Metal-organic frameworks have emerged as extended-network, tunable, crystalline hydrogen storage adsorbents. The uptake of H2 on Zn4O-based MOFs with different linkers was studied in the current work. The binding energies, consecutive binding energy and step energy of H2-adsorption on MOF-177, MOF-200 and a newly defined MOF (NEW-MOF) have been calculated on different possible sorption sites, using DFT/Dmol3/PBE. The linkers have the same benzene ring in center, but different numbers of phenyl rings, including 3, 6 and 9 phenyl rings in MOF-177, MOF-200 and NEW-MOF around the center ring, respectively. Our study results showed that the binding energy of the H2 molecules with the linker NEW-MOF was -4.165 kcal/mol, more negative than those obtained for MOF-177 (-3.276 kcal/mol) and MOF-200 (-3.438 kcal/mol). The obtained thermo-favorability may be attributed to the less steric hindrance for adsorption of H2 on the MOF with the larger linker. Step energy results showed that the linkers of MOF-177, MOF-200 and NEW-MOF could adsorb 7, 9 and 12 number of H2 molecules, respectively. Results also disclosed adsorbed moles of H2 per 1×1×1 unit cell of the MOFs decreases with increasing the linker length according to the order of 0.263 (for MOF-177), 0.16 (for MOF-200) and 0.137 (for NEW-MOF), mainly due to reduced packing density of the active sites in the MOFs with larger linkers. The most negative binding energy was also tabulated for the perpendicular approaching of H2 molecules to the node of the central phenyl ring with the bonding distance of 3.19 Å from the linker.
Biomedical and Biotechnology,
F. Soltani-Tehrani; M. Fattahi; M. Motevassel
Abstract
Drug delivery systems (DDSs) have become a crucial aspect of cancer therapy, and researchers are continuously striving to identify the optimal methods for targeted delivery and release of therapeutic agents. Metal-Organic Frameworks (MOFs) have emerged as a promising class of materials for DDSs due to ...
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Drug delivery systems (DDSs) have become a crucial aspect of cancer therapy, and researchers are continuously striving to identify the optimal methods for targeted delivery and release of therapeutic agents. Metal-Organic Frameworks (MOFs) have emerged as a promising class of materials for DDSs due to their exceptional storage capacity, unique characteristics, and high durability. This comprehensive review explores the wide-ranging applications of MOFs in various fields, including catalysis, gas separation and storage, fuel purification, water treatment, medication administration, and imaging. The review paper evaluates different approaches to synthesize MOFs, such as self-assembly of metal ions and clusters and the solvothermal method, to optimize their performance characteristics.The present study aims to shed light on the numerous challenges associated with utilizing MOFs in clinical settings. However, MOF nanocomposites that incorporate reinforcement phases represents a promising strategy for addressing these issues. With the incidence of cancer on the rise, targeted MOFs offer a potential solution to the lack of selectivity of certain drugs by virtue of their distinctive physical and chemical properties. This investigation delves into how MOFs can be employed to regulate drug release in DDSs and presents research on key applications of MOFs in the realm of cancer therapy. The application of UiO-66 for drug delivery systems and explore the different physical characteristics and chemical structures of dicarboxylate ligands incorporated into UiO-66 topology MOFs were investigated. Overall, the review paper provides a comprehensive overview of the diverse applications of MOFs and their potential for drug delivery systems in cancer therapy.