Polyomino Models of Surface Supramolecular Assembly: Design Constraints and Structural Selectivity

TL;DR

This paper explores how to design 2D supramolecular networks with specific properties using a simple domino model, focusing on ground states, kinetics, and temperature robustness for potential applications in material design.

Contribution

It introduces a convex hull-based design framework for controlling network properties, including chirality, degeneracy, and kinetic trapping, in supramolecular assembly models.

Findings

Design of interaction parameters for targeted network properties.

Identification of kinetically trapped configurations.

Development of temperature-robust tiling strategies.

Abstract

We examine emergent properties of 2D supramolecular networks, using enumeration of configurations formed by interacting dominoes on square lattices as a simple model system. Possible ground states are identified using a convex hull construction in the interaction parameters for nearest-neighbour bonds. We demonstrate how this construction can be used to design interaction parameters which lead to networks with specific properties, including chirality and highly degenerate ground states. We then introduce kinetics as simple local rearrangements. By partitioning the configuration space into smaller sets which satisfy different topological constraints, we can design configurations which are kinetically trapped. By considering heat capacity curves along directions through the convex hull, we also demonstrate design of interacting domino configurations to create tilings robust against temperature induced phase transitions. We discuss extension of this design construction to more complex molecular shapes.