التفاصيل البيبلوغرافية
| العنوان: |
Parametric Study on the Effect of Partial Charge on Water Infiltration Behavior in MFI Zeolites |
| المؤلفون: |
Thomas Humplik, Geoffrey Vaartstra, Evelyn N. Wang, Shalabh C. Maroo |
| المصدر: |
Volume 10: Micro- and Nano-Systems Engineering and Packaging. |
| بيانات النشر: |
American Society of Mechanical Engineers, 2015. |
| سنة النشر: |
2015 |
| مصطلحات موضوعية: |
Partial charge, Critical charge, Infiltration (hydrology), Molecular dynamics, Chemistry, Molecule, Thermodynamics, Geotechnical engineering, Interaction energy, Zeolite, Parametric statistics |
| الوصف: |
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 water-zeolite interaction energy becomes stronger than water-water attraction due to which water molecules get stuck and infiltration is significantly reduced.Copyright © 2015 by ASME |
| URL الوصول: |
https://explore.openaire.eu/search/publication?articleId=doi_________::a48d1b2fb2fa94bc25767187fab54007
https://doi.org/10.1115/imece2015-52997 |
| حقوق: |
OPEN |
| رقم الأكسشن: |
edsair.doi...........a48d1b2fb2fa94bc25767187fab54007 |
| قاعدة البيانات: |
OpenAIRE |
