Parametric study on the effect of partial charge on water infiltration behavior in MFI zeolites

Geoffrey A. Vaartstra, Tom Humplik, Evelyn N. Wang, Shalabh Chandra Maroo

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Abstract

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.

Original languageEnglish (US)
Title of host publicationMicro- and Nano-Systems Engineering and Packaging
PublisherAmerican Society of Mechanical Engineers (ASME)
Volume10-2015
ISBN (Electronic)9780791857533
DOIs
StatePublished - 2015
EventASME 2015 International Mechanical Engineering Congress and Exposition, IMECE 2015 - Houston, United States
Duration: Nov 13 2015Nov 19 2015

Other

OtherASME 2015 International Mechanical Engineering Congress and Exposition, IMECE 2015
CountryUnited States
CityHouston
Period11/13/1511/19/15

ASJC Scopus subject areas

  • Mechanical Engineering

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    Vaartstra, G. A., Humplik, T., Wang, E. N., & Maroo, S. C. (2015). Parametric study on the effect of partial charge on water infiltration behavior in MFI zeolites. In Micro- and Nano-Systems Engineering and Packaging (Vol. 10-2015). American Society of Mechanical Engineers (ASME). https://doi.org/10.1115/IMECE2015-52997