TOWARDS AUTOMATED DESIGN OF MECHANICALLY FUNCTIONAL MOLECULES
CA Manion and R Arlitt and I Turner and MI Campbell and PA Greaney, INTERNATIONAL DESIGN ENGINEERING TECHNICAL CONFERENCES AND COMPUTERS AND INFORMATION IN ENGINEERING CONFERENCE, 2015, VOL 2A, COVER1C-U60 (2016).
Metal Organic Responsive Frameworks (MORFs) are a proposed new class of smart materials consisting of a Metal Organic Framework (MOF) with photoisomerizing beams (also known as linkers) that fold in response to light. Within a device these new light responsive materials could provide the capabilities such as photo-actuation, photo-tunable rigidity, and photo-tunable porosity. However, conventional MOF architectures are too rigid to allow isomerization of photoactive sub- molecules. We propose a new computational approach for designing MOF linkers to have the required mechanical properties to allow the photoisomer to fold by borrowing concepts from de novo molecular design and graph synthesis. Here we show how this approach can be used to design compliant linkers with the necessary flexibility to be actuated by photoisomerization and used to design MORFs with desired functionality.
Return to Publications page