A Metal-Organic Polyhedron-to-Coordination Polymer Transition Revealed by 3D Electron Diffraction.

Porous metal-organic polyhedra (MOPs) have strong covalent and coordinate bonds that define the intrinsic pore of the cage. The intermolecular interactions between cages tend to be weaker, such that they rearrange during the solvent exchange process preceding gas sorption measurements. The reduction in crystal size that this often causes limits the availability of structural data that could enable understanding of observed gas uptake.

Screening of Metal Oxides and Hydroxides for Arsenic Removal from Water Using Molecular Dynamics Simulations.

Arsenic in groundwater is a harmful and hazardous substance that must be removed to protect human health and safety. Adsorption, particularly using metal oxides, is a cost-effective way to treat contaminated water. These metal oxides must be selected systematically to identify the best material and optimal operating conditions for the removal of arsenic from water.

A molecular simulation study on amine-functionalized silica/polysulfone mixed matrix membrane for mixed gas separation.

Polysulfone (PSF) based mixed matrix membranes (MMMs) are one of the most broadly studied polymeric materials used for CO/CH separation. The performance of existing PSF membranes encounters a bottleneck for widespread expansion in industrial applications due to the trade-off amongst permeability and selectivity. Membrane performance has been postulated to be enhanced via functionalization of filler at different weight percentages.

A Molecular Simulation Study of Silica/Polysulfone Mixed Matrix Membrane for Mixed Gas Separation.

Polysulfone-based mixed matrix membranes (MMMs) incorporated with silica nanoparticles are a new generation material under ongoing research and development for gas separation. However, the attributes of a better-performing MMM cannot be precisely studied under experimental conditions. Thus, it requires an atomistic scale study to elucidate the separation performance of silica/polysulfone MMMs.