Next Article in Journal
Effect of Electrode Morphology on Performance of Ionic Actuators Based on Vat Photopolymerized Membranes
Next Article in Special Issue
Effect of Composition and Viscosity of Spinning Solution on Ultrafiltration Properties of Polyphenylene Sulfone Hollow-Fiber Membranes
Previous Article in Journal
Development of Pomegranate Peel Extract and Nano ZnO Co-Reinforced Polylactic Acid Film for Active Food Packaging
 
 
Search for Articles:
Title / Keyword
Author / Affiliation / Email
Journal
Article Type
 
 
Advanced Search
 
Section
Special Issue
Volume
Issue
Number
Page
 
Journals
Membranes
Volume 12
Issue 11
10.3390/membranes12111109
membranes-logo
Submit to this Journal Review for this Journal Propose a Special Issue
► Article Menu

Article Menu

share Share announcement Help format_quote Cite question_answer Discuss in SciProfiles
first_page
settings
Order Article Reprints
Font Type:
Arial Georgia Verdana
Font Size:
Aa Aa Aa
Line Spacing:
Column Width:
Background:
Article

On the Choice of Different Water Model in Molecular Dynamics Simulations of Nanopore Transport Phenomena

by
Chulwoo Park
,
Ferlin Robinson
and
Daejoong Kim
*
Department of Mechanical Engineering, Sogang University, Seoul 04107, Korea
*
Author to whom correspondence should be addressed.
Membranes 2022, 12(11), 1109; https://doi.org/10.3390/membranes12111109
Submission received: 26 September 2022 / Revised: 3 November 2022 / Accepted: 4 November 2022 / Published: 7 November 2022
(This article belongs to the Special Issue Preparation, Characterization, and Applications of Ultrafiltration Membranes)
Browse Figures
Review Reports Versions Notes

Abstract

The water transport through nanoporous multilayered graphene at 300k is investigated using molecular dynamics (MD) simulation with different water models in this study. We used functionalized and non-functionalized membranes along with five different 3-point rigid water models: SPC (simple point charge), SPC/E (extended simple point charge), TIP3P-FB (transferable intermolecular potential with 3 points—Force Balance), TIP3P-EW (transferable intermolecular potential with 3 points with Ewald summation) and OPC3 (3-point optimal point charge) water models. Based on our simulations with two water reservoirs and a porous multilayered graphene membrane in-between them, it is evident that the water transport varies significantly depending on the water model used, which is in good agreement with previous works. This study contributes to the selection of a water model for molecular dynamics simulations of water transport through multilayered porous graphene.
Keywords: carbon; graphene; multilayered graphene; water transport; water model; nanopore membrane carbon; graphene; multilayered graphene; water transport; water model; nanopore membrane

Share and Cite

MDPI and ACS Style

Park, C.; Robinson, F.; Kim, D. On the Choice of Different Water Model in Molecular Dynamics Simulations of Nanopore Transport Phenomena. Membranes 2022, 12, 1109. https://doi.org/10.3390/membranes12111109

AMA Style

Park C, Robinson F, Kim D. On the Choice of Different Water Model in Molecular Dynamics Simulations of Nanopore Transport Phenomena. Membranes. 2022; 12(11):1109. https://doi.org/10.3390/membranes12111109

Chicago/Turabian Style

Park, Chulwoo, Ferlin Robinson, and Daejoong Kim. 2022. "On the Choice of Different Water Model in Molecular Dynamics Simulations of Nanopore Transport Phenomena" Membranes 12, no. 11: 1109. https://doi.org/10.3390/membranes12111109

APA Style

Park, C., Robinson, F., & Kim, D. (2022). On the Choice of Different Water Model in Molecular Dynamics Simulations of Nanopore Transport Phenomena. Membranes, 12(11), 1109. https://doi.org/10.3390/membranes12111109

Note that from the first issue of 2016, this journal uses article numbers instead of page numbers. See further details here.

Article Metrics

Back to TopTop