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Details of Grant 

EPSRC Reference: EP/P005543/1
Title: Rational design of functional porous macromolecular materials: Evolutionary algorithms and multiscale modelling
Principal Investigator: Nelson, Professor J
Other Investigators:
Jelfs, Dr K
Researcher Co-Investigators:
Project Partners:
BP (UK) King Abdullah University of Sc and Tech University of Liverpool
Department: Dept of Physics
Organisation: Imperial College London
Scheme: Standard Research
Starts: 01 September 2016 Ends: 31 August 2019 Value (£): 651,117
EPSRC Research Topic Classifications:
Design Engineering Materials Processing
EPSRC Industrial Sector Classifications:
Manufacturing
Related Grants:
Panel History:
Panel DatePanel NameOutcome
07 Jun 2016 Design By Science Announced
Summary on Grant Application Form
This proposal seeks to develop a set of modelling protocols to design, characterize and invent macromolecular materials for molecular capture, separation and detection. The approach combines multi-scale modelling of the structural, dynamic, electronic and optical properties of the target materials with an evolutionary algorithm (EA) approach to the selection of material designs with optimised functionality. Microscopic modelling will provide the relationship between chemical and physical structure and the fitness parameters to be optimized during the EA, while multi-scale modelling and comparison with experiment allow evaluation of the proposed structures. As examples of technologically relevant material systems, we will first study membranes for molecular separations, including small molecule separation and desalination. The methods will then be adapted to other applications, specifically porous polymer materials for photocatalysis and optical sensing, and conjugated polymer based ion sensors. An ancillary aim is to evaluate the EA approach as a tool for materials discovery.
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Organisation Website: http://www.imperial.ac.uk