loading page

Integrated MOF and P/VSA Process Design: Descriptor Optimization
  • Xiang Zhang,
  • Teng Zhou,
  • Kai Sundmacher
Xiang Zhang
Max Planck Institute for Dynamics of Complex Technical Systems
Author Profile
Teng Zhou
Max Planck Institute for Dynamics of Complex Technical Systems
Author Profile
Kai Sundmacher
Max Planck Institute for Dynamics of Complex Technical Systems
Author Profile

Abstract

An integrated metal-organic framework (MOF) and pressure/vacuum swing adsorption (P/VSA) process design framework is presented for gas separation. It consists of two steps: descriptor optimization and MOF matching. In the first step, MOFs are represented as a large set of chemical and geometric descriptors from which the most influential ones are selected and treated as design variables. The valid design space is confined using a tailored classifier model and logic constraints. Based on collected adsorption isotherms of 471 different MOFs, data-driven isotherm models are developed. Combining the design space, isotherms, and process models, an integrated MOF and P/VSA process design problem is formulated. MOF descriptors and process operating conditions are optimized to maximize the process performance. The obtained optimal descriptors and isotherms can be used to guide the discovery of high-performance MOFs in a subsequent MOF matching step. This article addresses the first descriptor optimization step exemplified by propene/propane separation.

Peer review status:UNDER REVIEW

11 Jul 2021Submitted to AIChE Journal
13 Jul 2021Assigned to Editor
13 Jul 2021Submission Checks Completed
21 Jul 2021Reviewer(s) Assigned