(50i) Molecular Simulation-Guided Design of Hydrophilic-Hydrophobic Interfaces for Hybrid MOF Microtanks for Methane Storage
AIChE Annual Meeting
2019 AIChE Annual Meeting
Computational Molecular Science and Engineering Forum
Applications of Molecular Modeling to Study Interfacial Phenomena II
Tuesday, November 12, 2019 - 10:15am to 10:30am
A âhybridâ material design with potential to overcome those limits was introduced in experiments by Carreon and coworkers . In the hybrid design, a millimeter-sized pellet of a porous material is coated by a thin membrane of the second porous material. The pellet can be filled with methane at high-pressure and held in place by reversibly adsorbing âsealantâ molecules onto the thin membrane, blocking the stored methane from going out and keeping the external pressure low. While the operating principle was demonstrated experimentally, the described hybrid design is far from being optimized. Here, we first present grand canonical Monte Carlo simulations in model pores (graphene and graphene oxide) to demonstrate that a design principle that should be pursued in these hybrid systems is to make the pellet material hydrophobic and the membrane material hydrophilic, which creates a desirable distribution of methane and a hydrophilic sealant between the pellet and the membrane to prevent methane escape, as well as sealant invasion of the pellet. Second, we present a computational high throughput screening of a 2,000+ database of computational MOF prototypes constructed using the Topologically-Based Crystal Constructor (ToBaCCo) code to elucidate how to tune the chemistry and structure of MOFs to attain the desirable hydrophobic and hydrophilic character of the pellet and membrane materials for this methane storage application.
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