(163g) Thermodynamics of Self-Assembly of Perylene Derivatives
AIChE Annual Meeting
2017
2017 Annual Meeting
Engineering Sciences and Fundamentals
Molecular Simulation and Modeling of Complex Molecules
Monday, October 30, 2017 - 2:18pm to 2:36pm
In this project the free energy for the formation of dimers and higher aggregates are calculated for prototypical molecular building blocks carrying different functional groups in different solvent environments using molecular dynamics free-energy simulations based on force fields inherited from the area of biomolecular simulations. The temperature dependence of the free energy gives access to the entropic contribution while the change in potential energy during assembly provides the enthalpic contribution.
We discuss the influence of the molecular architecture and the solvent composition on the thermodynamic fingerprint of the aggregation and investigate the ability of classical molecular dynamics simulations to be used in rational materials design.
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