The optimization of surface area and control of surface composition in porous materials are critical to the use of porous materials for gas absorption and the separation of gaseous mixtures. Computational methods provide atomic level insights that enables the design of optimal porous materials for gas absorption and separation. This presentation will discuss the development of semi-empirical reactive force fields that are used in atomistic simulations and discuss their integration with experimental results to investigate gas absorption and separation in porous materials, including carbide-derived carbon, porous aromatic frameworks, metal-organic-frameworks, and polymers.

Advances in atomistic methods for materials chemistry

2019 Fall National Meeting

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