SIMULATIONS AND EXPERIMENTS ON GAS ADSORPTION IN NOVEL MICROPOROUS POLYMERS

Open Access
Author:
Larsen, Gregory Steven
Graduate Program:
Materials Science and Engineering
Degree:
Doctor of Philosophy
Document Type:
Dissertation
Date of Defense:
August 19, 2011
Committee Members:
  • Coray M Colina, Dissertation Advisor
  • Coray M Colina, Committee Chair
  • James Patrick Runt, Committee Member
  • Ralph H Colby, Committee Member
  • Janna Kay Maranas, Committee Member
Keywords:
  • Polymers of Intrinsic Microporosity
  • Simulations
  • Adsorption
Abstract:
Microporous materials represent a fascinating class of materials with a broad range of applications. The work presented here focuses on the use of a novel class of microporous material known as polymers of intrinsic micrioporosity, or PIMs, for use in gas separation and storage technologies. The aim of this research is to develop a detailed understanding of the relationship between the monomeric structure and the adsorptive performance of PIMs. First, a generalizable structure generation technique was developed such that simulation samples of PIM-1 recreated experimental densities, scattering, surface areas, pore size distributions, and adsorption isotherms. After validation, the simulations were applied as virtual experiments on several new PIMs with the intent to screen their capabilities as adsorbent materials and elucidate design principles for linear PIMs. The simulations are useful in understanding the unique properties such as pore size distribution and scattering observed experimentally.