Recent Bio-Advances in Metal-Organic Frameworks

Recent advances on simulation and theory of hydrogen storage in metal-organic frameworks and covalent organic frameworks.

This critical review covers the application of computer simulations, including quantum calculations (ab initio and DFT), grand canonical Monte-Carlo simulations, and molecular dynamics simulations, to the burgeoning area of the hydrogen storage by metal-organic frameworks and covalent-organic frameworks. This review begins with an overview of the theoretical methods obtained from previous studi...

Recent Advances in Molecular Dynamics Simulations of Gas Diffusion in Metal Organic Frameworks

Recent progress in the synthesis of metal–organic frameworks

Metal-organic frameworks (MOFs) have attracted considerable attention for various applications due to their tunable structure, porosity and functionality. In general, MOFs have been synthesized from isolated metal ions and organic linkers under hydrothermal or solvothermal conditions via one-spot reactions. The emerging precursor approach and kinetically tuned dimensional augmentation strategy ...

Distinguishing Metal–Organic Frameworks

We consider two metal-organic frameworks as identical if they share the same bond network respecting the atom types. An algorithm is presented that decides whether two metal-organic frameworks are the same. It is based on distinguishing structures by comparing a set of descriptors that is obtained from the bond network. We demonstrate our algorithm by analyzing the CoRe MOF database of DFT opti...

Ferroelectric metal-organic frameworks.

Xuan Zhang Advisor: Prof. Kim R. Dunbar Apr. 16, 2012 Room 2102 Ever since its appearance about 17 years ago, 1 the term Metal-Organic Frameworks (MOFs) has been gaining tremendous attention in chemistry and crystal engineering because of the fascinating solid state materials it pertains to. These MOFs, also known as porous coordination polymers (PCPs) are characterized by their high porosity, ...