Atomistic modeling of water infiltration in defective zeolite for thermal storage applications

In this article, the impact that zeolite materials may have in the near future in loss-free, more compact and efficient thermal storage systems is numerically investigated. Water infiltration within MFI zeolite presenting different concentrations of hydrophilic defects is studied by Molecular Dynamics (MD) simulations. Results show that the characteristic infiltration pressure of water in the considered zeolite framework is reduced with increased hydrophilicity. Dubinin-Astakhov model is then applied to link zeolite-water interaction energy with the resulting infiltration isotherms of the nanoporous material. The effort, therefore, is to gather some model-driven guidelines towards innovative materials for thermal systems that may be manufactured and employed in the near future for addressing a great challenge of our society: storage and use of thermal energy.