THE SUBTLE BALANCE BETWEEN RIGIDITY AND SWELLING IN FUNCTIONAL NANOPOROUS POLYMERS
Lead Research Organisation:
University of Manchester
Department Name: Chemistry
Abstract
This project will develop experimental and computational procedures for understanding the structure of nanoporous polymers (NPs) for use in applications that exploit their surface chemistry (e.g., gas storage, molecular separations, sensors and catalysis) and hence it will generate a sufficient knowledge base to develop polymer-based porous materials with controlled properties at the nano and macroscopic scales. The work will integrate the interrelated, but distinct, areas of expertise of two research groups from the United States (Colina and Runt, Penn State University) and three research groups from the United Kingdom (Budd and Siperstein, University of Manchester; McKeown, Cardiff University) to train graduate and undergraduate students in modern methods of experimentation, equation-of-state model development and molecular simulation, in a global environment. The proposed research includes (a) synthesis and characterization of NPs, including X-ray characterization of the microporous structure and evolution of the microporous environment when different molecules are adsorbed, and (b) modeling fluid/polymeric properties at molecular and macroscopic scales, to understand their structure, morphology, and properties. The intellectual merit of this proposal is its novel approach for the design of functional porous materials, guiding the synthesis of monomers and polymers by appropriate structure/property relations obtained from a fundamental understanding of selected experiments to characterize the materials, together with simulations to model their properties. Eventually, this approach should also be applicable to other materials, such as hypercrosslinked polymers or metal coordination polymers, where rigid nanoporosity overlaps with swelling behavior, as currently there is no single approach that can simultaneously describe the surface chemistry, nanoporosity and swelling of such materials.
Publications
Abbott L
(2013)
Design principles for microporous organic solids from predictive computational screening
in Journal of Materials Chemistry A
Abbott LJ
(2013)
Characterizing the structure of organic molecules of intrinsic microporosity by molecular simulations and X-ray scattering.
in The journal of physical chemistry. B
Bernardo P
(2017)
Effect of physical aging on the gas transport and sorption in PIM-1 membranes
in Polymer
Del Regno A
(2013)
Organic molecules of intrinsic microporosity: Characterization of novel microporous materials
in Microporous and Mesoporous Materials
Del Regno A
(2013)
Polymers of Intrinsic Microporosity Containing Tröger Base for CO 2 Capture
in Industrial & Engineering Chemistry Research
Hart K
(2013)
Toward Effective CO 2 /CH 4 Separations by Sulfur-Containing PIMs via Predictive Molecular Simulations
in Macromolecules
Mason C
(2011)
Polymer of Intrinsic Microporosity Incorporating Thioamide Functionality: Preparation and Gas Transport Properties
in Macromolecules
Mason CR
(2014)
Enhancement of CO2 Affinity in a Polymer of Intrinsic Microporosity by Amine Modification.
in Macromolecules
McDermott A
(2010)
Structural Characterization of a Polymer of Intrinsic Microporosity: X-ray Scattering with Interpretation Enhanced by Molecular Dynamics Simulations
in Macromolecules
McDermott A
(2014)
Physical aging of polymers of intrinsic microporosity: a SAXS/WAXS study
in J. Mater. Chem. A
Pilnácek K
(2016)
Aging of polymers of intrinsic microporosity tracked by methanol vapour permeation
in Journal of Membrane Science
Regno A
(2014)
Comparison of generic force fields for packing of concave molecules
in Molecular Physics
Taylor RG
(2014)
Triptycene-based Organic Molecules of Intrinsic Microporosity.
in Organic letters
Description | Both experimental and computational procedures have been developed for understanding the structure of organic nanoporous materials. New polymers of intrinsic microporosity (PIMs) have been prepared with improved performance for molecular separations such as carbon dioxide capture, both by novel polymerization methods (Ind. & Eng. Chem. Res., 2013, 52, 16939) and by chemical modification of precursor polymers (Macromolecules ,2011, 44, 6471; 2014, 47, 1021). Computational methods have indicated further promising polymer structures (Macromolecules, 2013, 46, 5371). X-ray scattering techniques, combined with computational studies, have given new insights into the porosity of PIMs (Macromolecules, 2011, 44, 14) and how it may change over time (J. Mater. Chem. A, 2014, 2, 11742). A new range of small molecules have been developed that exhibit molecular-scale porosity in the solid state (organic molecules of intrinsic microporosity, OMIMs), (J. Mater. Chem. A., 2013, 1, 11950; J. Phys. Chem. B, 2013, 117, 355; Org. Lett. 2014, 16, 1848). |
Exploitation Route | The University of Manchester holds intellectual property in relation to polymers of intrinsic microporosity (PIMs), and UMIP is its agent for commercialisation. The first commercial product utilising a PIM is a 3M end-of-life indicator for respirator cartridges. |
Sectors | Chemicals Energy Environment Manufacturing including Industrial Biotechology |
Description | This research has contributed indirectly to our efforts to develop commercial applications of polymers of intrinsic microporosity (PIMs). The first commercial product utilising a PIM, under license from the University of Manchester, is a 3M service life indicator for organic vapour cartridges, used in personal protection. |
First Year Of Impact | 2014 |
Sector | Chemicals |
Impact Types | Economic |