This work analyzes the infiltration behavior of water into sub-nanometer MFI zeolite pores using molecular dynamics simulations. Infiltration simulations are run for a range of partial charge values on the zeolite atoms. Infiltration behavior is compared to partial charges to verify dependence and determine critical charge above which infiltration becomes severely inhibited even at high pressures. Attraction energy is calculated and correlated to the observed infiltration behavior. The critical partial charge of Si∼1.8 occurs when the water-zeolite interaction energy becomes stronger than water-water attraction due to which water molecules get stuck and infiltration is significantly reduced.
Parametric Study on the Effect of Partial Charge on Water Infiltration Behavior in MFI Zeolites
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Vaartstra, GA, Humplik, T, Wang, EN, & Maroo, SC. "Parametric Study on the Effect of Partial Charge on Water Infiltration Behavior in MFI Zeolites." Proceedings of the ASME 2015 International Mechanical Engineering Congress and Exposition. Volume 10: Micro- and Nano-Systems Engineering and Packaging. Houston, Texas, USA. November 13–19, 2015. V010T13A034. ASME. https://doi.org/10.1115/IMECE2015-52997
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