Parametric Study on the Effect of Partial Charge on Water Infiltration Behavior in MFI Zeolites
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 d...
| Main Authors: | , , , |
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| Other Authors: | |
| Format: | Article |
| Published: |
ASME International
2019
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| Online Access: | http://hdl.handle.net/1721.1/120736 https://orcid.org/0000-0001-7045-1200 |