Parametric Study on the Effect of Partial Charge on Water Infiltration Behavior in MFI Zeolites
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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 waterzeolite interaction energy becomes stronger than water-water attraction due to which water molecules get stuck and infiltration is significantly reduced. Topics: Water
Date issued
2015-11Department
Massachusetts Institute of Technology. Department of Mechanical EngineeringJournal
ASME 2015 International Mechanical Engineering Congress and Exposition
Publisher
ASME International
Citation
Vaartstra, Geoffrey A., Tom Humplik, Evelyn N. Wang, and Shalabh C. Maroo. “Parametric Study on the Effect of Partial Charge on Water Infiltration Behavior in MFI Zeolites.” ASME 2015 International Mechanical Engineering Congress and Exposition, 13-19 November, 2015, Houston, Texas, USA, ASME, 2015. © 2015 ASME
Version: Final published version
ISBN
978-0-7918-5753-3