Using a novel parallel genetic hybrid algorithm to generate and determine new zeolite frameworks

Abstract

Abstract Zeolite structure determination and zeolite framework generation are not new problems but due to the increasing computer power, these problems came back and they are still a challenge despite the recent progress in terms of structural resolution from X-rays and electron diffraction. The infinite number of potential solutions and the computational cost of this problem make the use of metaheuristics significant for this problem. In this paper, we propose a new approach based on parallel genetic hybrid algorithm for zeolites using a modified modelization of the objective function to find hypothetical zeolite structures, close to the thermodynamic feasibility criterion. A population made of random atoms is initialized. At each generation, a crossover operator and a mutation heuristic are applied. Each individual of the population generates a potential zeolitic structure by applying the symmetry operators of a given crystallographic space group. This structure is evaluated with our objective function. From the unit cell parameters and the number of T atoms in the asymmetric unit, 6 possible zeolitic interesting structures have been found.