Molecular Modeling and Simulation of Ideal and Amorphous Soft Porous Coordination Polymers

Soft porous coordination polymers (SPCPs) are a new kind of porous material composed of metal-organic polyhedra and organic linkers. These novel adsorbents could combine the excellent properties of metal-organic frameworks and soft materials. As such, these materials have great potential in many areas of science and engineering. To advance technologies using SPCPs, fundamental studies on structural properties are needed. It is known from experiments that SPCPs form amorphous structures but generating them by computational methods is very challenging. We use molecular modeling and simulations to design and generate the crystalline and amorphous structures and calculate their structural properties. We also characterize the systems and gas adsorption performance with nitrogen, hydrogen, and methane.