Force-Field Prediction of Materials Properties in Metal-Organic Frameworks
نویسندگان
چکیده
In this work, MOF bulk properties are evaluated and compared using several force fields on several well-studied MOFs, including IRMOF-1 (MOF-5), IRMOF-10, HKUST-1, and UiO-66. It is found that, surprisingly, UFF and DREIDING provide good values for the bulk modulus and linear thermal expansion coefficients for these materials, excluding those that they are not parametrized for. Force fields developed specifically for MOFs including UFF4MOF, BTW-FF, and the DWES force field are also found to provide accurate values for these materials' properties. While we find that each force field offers a moderately good picture of these properties, noticeable deviations can be observed when looking at properties sensitive to framework vibrational modes. This observation is more pronounced upon the introduction of framework charges.
منابع مشابه
Metal-organic frameworks of cobalt and nickel centers with carboxylate and pyridine functionality linkers: Thermal and physical properties; precursors for metal oxide nanoparticle preparation
This article provides an overview on preparation, design, crystal structure and properties of some metal-organic frameworks of carboxylate coordination polymers mixed with pyridine-functionality linkers prepared in our laboratory. The article covers coordination polymers in two- and three-dimensional supramolecular architectures. The reported coordination polyme...
متن کاملTransferable Force Field for Metal–Organic Frameworks from First-Principles: BTW-FF
We present an ab-initio derived force field to describe the structural and mechanical properties of metal-organic frameworks (or coordination polymers). The aim is a transferable interatomic potential that can be applied to MOFs regardless of metal or ligand identity. The initial parametrization set includes MOF-5, IRMOF-10, IRMOF-14, UiO-66, UiO-67, and HKUST-1. The force field describes the p...
متن کاملEffects of ultrasound on properties of ni-metal organic framework nanostructures
Objective(s): According to the unique properties of magnetic nanoparticles, Nickel Metal-Organic Frameworks (MOF) was synthesized successfully by ultrasound irradiation. Metal-organic frameworks (MOFs) are organic–inorganic hybrid extended networks that are constructed via covalent linkages between metal ions/metal clusters and organic ligands called a linker. Materials and Methods: The nanopar...
متن کاملFabrication of cu based metal-organic framework / graphene Nanocomposite and study electrochemical performance in supercapacitors
High conductivity and high level of electrolyte availability are the main requirements of active materials used in supercapacitors (SCs) to achieve high electrochemical efficiency. In recent years, metal-organic frameworks (MOFs) have been used as electrode materials for SCs due to their suitability of porosity and high surface area. However, using single-component MOFs in supercapacitors resul...
متن کاملبررسی عوامل مؤثر در بهبود خواص عملکردی و حساسیتی MOFهای پرانرژی (HE-MOF)
High Energy Density Materials (HEDMs) are a new generation of high-energetic materials with high-performance and safety and consist of several different types with different properties. One category of this kind of HEDMs explosives are high energy metal organic frameworks (HE-MOFs) that have more appropriate performance and safety compared to conventional explosives (HEMs) and even other HEDMs....
متن کامل