Development of the Generalised Algorithm for the Modelling of Random Nanoporous Materials

Abstract

Nanoporous materials are of immense scientific and technological interest. The pores present in a material result in the large internal surface area. The nanosized pores, due to the effect of quantum confinement, have certain active sites on the internal surface. By influencing the different microstructure parameters, the properties of nanoporous materials can be tailor-made to suit numerous applications. The present work is a step towards the development of a generalized algorithm for the modeling of random nanoporous crystalline materials. The methodology is based on the symmetry information of the bulk crystal and the surface energy of the possible cleavage planes. Two generalized methods are proposed for identification of the possible cleavage planes, and the surface energy along these planes is calculated using the DFT energy calculations based on the slab model approach. The novelty of this work lies in the application of minimum spanning tree algorithms for the creation of the porous network. Distribution of the pore network is affected by the aforesaid parameters. The environment dependent parameters, such as temperature and time of exposure of the sample to the environment, are not yet included in the study and once that is done, the results of the proposed algorithm can be directly compared with the experimental data.