Polarizable force fields for CO₂ and CH₄ adsorption in M-MOF-74

(Graph Presented) The family of M-MOF-74, with M = Co, Cr, Cu, Fe, Mg, Mn, Ni, Ti, V, and Zn, provides opportunities for numerous energy related gas separation applications. The pore structure of M-MOF-74 exhibits a high internal surface area and an exceptionally large adsorption capacity. The chemical environment of the adsorbate molecule in...

Atomistic understanding of zeolite nanosheets for water desalination

Reverse osmosis constitutes a large portion of currently operating commercial water desalination systems. Employing membranes with large water fluxes while maintaining high salt rejection is of central importance in decreasing the associated energy consumption and costs. The ultrathin-film nature of zeolite nanosheets and their versatile pore...

Atomistic understanding of cation exchange in PbS nanocrystals using simulations with pseudoligands

Cation exchange is a powerful tool for the synthesis of nanostructures such as core–shell nanocrystals, however, the underlying mechanism is poorly understood. Interactions of cations with ligands and solvent molecules are systematically ignored in simulations. Here, we introduce the concept of pseudoligands to incorporate cation-ligand-solvent...

Mundaneum: An idea to set up a world city