Browsing MIT Open Access Articles by Author "Vaartstra, Geoffrey A."
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Parametric Study on the Effect of Partial Charge on Water Infiltration Behavior in MFI Zeolites
Vaartstra, Geoffrey A.; Maroo, Shalabh C.; Humplik, Thomas; Wang, Evelyn (ASME International, 2015-11)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. ...