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

Geoffrey A. Vaartstra; Tom Humplik; Evelyn N. Wang; Shalabh C. Maroo

doi:10.1115/IMECE2015-52997

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

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

Research output: Chapter in Book/Entry/Poem › Conference contribution

1 Scopus citations

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 language	English (US)
Title of host publication	Micro- and Nano-Systems Engineering and Packaging
Publisher	American Society of Mechanical Engineers (ASME)
ISBN (Electronic)	9780791857533
DOIs	https://doi.org/10.1115/IMECE2015-52997
State	Published - 2015
Externally published	Yes
Event	ASME 2015 International Mechanical Engineering Congress and Exposition, IMECE 2015 - Houston, United States Duration: Nov 13 2015 → Nov 19 2015

Publication series

Name	ASME International Mechanical Engineering Congress and Exposition, Proceedings (IMECE)
Volume	10-2015

Other

Other	ASME 2015 International Mechanical Engineering Congress and Exposition, IMECE 2015
Country/Territory	United States
City	Houston
Period	11/13/15 → 11/19/15

ASJC Scopus subject areas

Mechanical Engineering

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10.1115/IMECE2015-52997

Cite this

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 (ASME International Mechanical Engineering Congress and Exposition, Proceedings (IMECE); Vol. 10-2015). American Society of Mechanical Engineers (ASME). https://doi.org/10.1115/IMECE2015-52997

Parametric study on the effect of partial charge on water infiltration behavior in MFI zeolites. / Vaartstra, Geoffrey A.; Humplik, Tom; Wang, Evelyn N. et al.
Micro- and Nano-Systems Engineering and Packaging. American Society of Mechanical Engineers (ASME), 2015. (ASME International Mechanical Engineering Congress and Exposition, Proceedings (IMECE); Vol. 10-2015).

Research output: Chapter in Book/Entry/Poem › Conference contribution

Vaartstra, GA, Humplik, T, Wang, EN & Maroo, SC 2015, Parametric study on the effect of partial charge on water infiltration behavior in MFI zeolites. in Micro- and Nano-Systems Engineering and Packaging. ASME International Mechanical Engineering Congress and Exposition, Proceedings (IMECE), vol. 10-2015, American Society of Mechanical Engineers (ASME), ASME 2015 International Mechanical Engineering Congress and Exposition, IMECE 2015, Houston, United States, 11/13/15. https://doi.org/10.1115/IMECE2015-52997

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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.",

author = "Vaartstra, {Geoffrey A.} and Tom Humplik and Wang, {Evelyn N.} and Maroo, {Shalabh C.}",

note = "Publisher Copyright: Copyright {\textcopyright} 2015 by ASME.; ASME 2015 International Mechanical Engineering Congress and Exposition, IMECE 2015 ; Conference date: 13-11-2015 Through 19-11-2015",

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PY - 2015

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N2 - 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.

AB - 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.

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T3 - ASME International Mechanical Engineering Congress and Exposition, Proceedings (IMECE)

BT - Micro- and Nano-Systems Engineering and Packaging

PB - American Society of Mechanical Engineers (ASME)

T2 - ASME 2015 International Mechanical Engineering Congress and Exposition, IMECE 2015

Y2 - 13 November 2015 through 19 November 2015

ER -

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

Abstract

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