Simulation of Small Molecules Permeation Through Polymer Matrix

Abstract

New technologies deeply depend on the ability of chemists to synthesize new functional materials. However, this synthetic step requires great efforts. Moreover, it is very likely that the ensuing compound does not fit the expected properties. With the advent of simulation, associated with the increase in computer performance and efficiency of codes, a screening of the best potential candidates to be synthesized becomes available. Accordingly, getting a polymer with a specific permeability, and also understanding the molecular reasons underlying this process, are some of the assets of molecular simulation. Nevertheless, representation of a material from a molecular perspective is not straightforward. A specific protocol must be established. It takes into account the fact that calculations are carried out on very tiny systems. An accurate depiction and perpetual validations confronting simulated results with experimental data make the protocol relevant. The computation of the penetrants’ diffusion coefficient and solubility is then introduced, in order to reveal the simulation of the permeation of a small molecule through an amorphous polymer system. The paper concludes with the most recent studies on the subject.