A Simple Method to Design Interaction Potentials Able to Generate a Desired Geometrical Pattern

The ability to tailor effective interactions at the molecular level to provide a platform to create advanced functional materials is a challenge for the scientific community. The main goal is to develop a good interaction potential model driving the formation of a given set of target structures. In this work, we propose a simple method to design interaction potentials able to generate a desired geometrical pattern. The methodology combines the Ground State Energy (GSE) method with simulation techniques. To illustrate the method we explored a subfamily of square-shoulder + square well potentials, our target are square and triangular particle arrays. We found that the GSE method predictions were qualitatively correct at non-zero temperatures. The proposed methodology allowed us to build the phase diagram of one member of this family of potentials that exhibits: vapour, liquid, and different crystalline lattices (triangular, square, rhomboid). We show that the GSE method is a powerful and inexpensive computational tool to test the viability of the desired particle array at zero-temperature and also as an initial step to design phase diagrams of model potentials. (C) 2021 Elsevier B.V. All rights reserved.