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 |
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ASME International
2019
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| Online Access: | http://hdl.handle.net/1721.1/120736 https://orcid.org/0000-0001-7045-1200 |
| _version_ | 1826197117785341952 |
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| author | Vaartstra, Geoffrey A. Maroo, Shalabh C. Humplik, Thomas Wang, Evelyn |
| author2 | Massachusetts Institute of Technology. Department of Mechanical Engineering |
| author_facet | Massachusetts Institute of Technology. Department of Mechanical Engineering Vaartstra, Geoffrey A. Maroo, Shalabh C. Humplik, Thomas Wang, Evelyn |
| author_sort | Vaartstra, Geoffrey A. |
| collection | MIT |
| description | 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 |
| first_indexed | 2024-09-23T10:43:05Z |
| format | Article |
| id | mit-1721.1/120736 |
| institution | Massachusetts Institute of Technology |
| last_indexed | 2024-09-23T10:43:05Z |
| publishDate | 2019 |
| publisher | ASME International |
| record_format | dspace |
| spelling | mit-1721.1/1207362022-09-30T22:28:53Z 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 Massachusetts Institute of Technology. Department of Mechanical Engineering Humplik, Thomas Wang, Evelyn 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 2019-03-05T18:18:31Z 2019-03-05T18:18:31Z 2015-11 2019-01-10T14:54:34Z Article http://purl.org/eprint/type/ConferencePaper 978-0-7918-5753-3 http://hdl.handle.net/1721.1/120736 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 https://orcid.org/0000-0001-7045-1200 http://dx.doi.org/10.1115/IMECE2015-52997 ASME 2015 International Mechanical Engineering Congress and Exposition Article is made available in accordance with the publisher's policy and may be subject to US copyright law. Please refer to the publisher's site for terms of use. application/pdf ASME International ASME |
| spellingShingle | Vaartstra, Geoffrey A. Maroo, Shalabh C. Humplik, Thomas Wang, Evelyn Parametric Study on the Effect of Partial Charge on Water Infiltration Behavior in MFI Zeolites |
| title | Parametric Study on the Effect of Partial Charge on Water Infiltration Behavior in MFI Zeolites |
| title_full | Parametric Study on the Effect of Partial Charge on Water Infiltration Behavior in MFI Zeolites |
| title_fullStr | Parametric Study on the Effect of Partial Charge on Water Infiltration Behavior in MFI Zeolites |
| title_full_unstemmed | Parametric Study on the Effect of Partial Charge on Water Infiltration Behavior in MFI Zeolites |
| title_short | Parametric Study on the Effect of Partial Charge on Water Infiltration Behavior in MFI Zeolites |
| title_sort | parametric study on the effect of partial charge on water infiltration behavior in mfi zeolites |
| url | http://hdl.handle.net/1721.1/120736 https://orcid.org/0000-0001-7045-1200 |
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