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Polymer design for metal chelation

This project is a collaboration with Prof. Michael Schulz

Ranging from pollutants to rare elements for energy applications, metal ions are a prime target for extraction. Carefully designed synthetic polymers have the potential to transform metal sequestration into a specific, efficient and sustainable process. The Welborn group develops atomistic modeling strategies to understand polymer-ion interactions at the fundamental level. Our goal is to provide a molecular picture that can improve our interpretation of the experimental data gathered in the Schulz group. After thorough validation across a series of test systems, we plan to derive design rules for the synthesis of metal-chelating polymers.

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Schematic representation of the metal chelation process by a polymer, in two steps. Metal sequestration in solution involves the rearrangement of water molecules around the metal ion and polymer chain. Our models aim to better understand this process, from initiation to the final metal chelation step.

We use classical molecular dynamics simulations with polarizable force field to sample the conformations adopted by synthetic polymers in an ionic environment.

 

We develop characterization tools based on intrinsic electric fields to quantify the enthalpic and entropic components of the polymer-metal ion interaction.

The magnitude and orientation of intrinsic electric fields inform us on the contribution of each system component resolved at the molecular scale, from individual solvent molecules to functional groups.

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Polymer design for metal ion extraction. The chain is functionalized with ligands designed to specifically interact with one element. We use electric field decomposition analysis to quantify the contribution of each functional group.