Accelerating Computational Discovery of MOFs for Xylene Separation

Much of my Ph. D. time was spent simulating xylene separation in MOFs. Xylene separation is a very important separation. We compared the speed of different advanced Monte Carlo techniques for accelerating xylene simulations in MOFs.

By combining framework-energy bias (EB) with configurational bias (CB) and continuous fractional component (CFC) Monte Carlo, the speed of para-xylene adsorption in MTW zeolite can be accelerated by at least 50 times.

We also developed simplified molecular model for mimicing the all-atom OPLS model of xylene. The simplified three-site model used an effective bead for the aromatic ring of xylene isomers. The three-site model generates good agreement regarding individual loadings for para-, meta-, and ortho-xylene and very good agreement for the capacity (para- + ortho- + meta-).