Classical Density Functional Theory for Fluids Adsorption in MOFs [chapter]

Yu Liu, Honglai Liu
2016 Metal-Organic Frameworks  
The designing of metal organic frameworks (MOFs) requires an efficient method to predict its adsorption properties. The conventional method to do this is molecular simulation, which is time consuming. In contrast, classical density functional theory (CDFT) is a much more efficient tool. Recently, CDFT has been successfully applied to MOF adsorptions. In this chapter, we will introduce the development and the different versions of CDFT and show how to apply CDFT to predict fluid adsorption in
more » ... s. We have reviewed the recent applications of CDFT in MOF adsorption and mainly focused on material screening. According to the recent developments, it seems CDFT is an efficient and robust tool for material screening; how to deal with more complicated fluids is the challenge of current CDFT. Classical Density Functional Theory for Fluids Adsorption in MOFs 589 http://dx.doi.org/10.5772/64632 Classical Density Functional Theory for Fluids Adsorption in MOFs 15 99 http://dx.
doi:10.5772/64632 fatcat:ffmncwaf35dx7lwcgc6y5nwdci