Design of multi-metalloporphyrin polymers for long-range electron transport

Jeffery S. Moore, University of Illinois at Urbana-Champaign

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Jeffery S. Moore, Po-Chao Wen, Rezvan Shahoei, Moeen Meigooni, Andres Arango, Shashank Pant, Sepehr Dehghanighahnaviyeh, Soumyo Sen, Ali Rasouli, Tianle Chen, Carlos Roberto Cuellar, Matthew Sinclair

The single polymer nanoparticle on conducting surfaces is a new paradigm to advance the science of precision polymers and our fundamental knowledge of molecular engineering for the energy needs of our society. In order to obtain this single polymer nanoparticle with a specific functionality, we aim to develop precisely defined multi-metalloporphyrin polymers for controlling long-range electron transport and electrocatalytic reactions. The hypothesis is for long-range electron transport metalloporphyrin-containing polymers follow the Moser-Dutton ruler, which states that the proximity between adjacent redox centers alone is sufficient to allow electron tunneling at fast rates in proteins. The spatial distribution of the redox centers in multi-metalloprotein conjugated polymer is strongly dependent on the conformation of polymers, similar to a protein’s secondary structures. Therefore, detailed predictive modeling for conformational arrangement of this complicated polymeric system is required in order to understand structure-functionality relationship of the system. Here, we will use temperature replica exchange molecular dynamics (T-REMD) simulations as a sampling technique to explore the potential energy surface of such complex molecular systems. Computationally demanding replica exchange simulations require a large number of nodes to run parallel replicas at the same time, which can only be accommodated by powerful computing resources such as Blue Waters.