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Title: Transport diffusion of liquid water and methanol through membranes

Abstract

The authors carried out dual-control-volume grand canonical molecular dynamics simulations of the transport diffusion of liquid water and methanol to vacuum under a fixed chemical potential gradient through a slit pore consisting of Au(111) surfaces covered by -CH{sub 3} and -OH terminated self-assembled monolayers (SAMs). Methanol and water are selected as model fluid molecules because water represents a strongly polar molecule while methanol is intermediate between nonpolar and strongly polar molecules. Surface hydrophobicity is adjusted by varying the terminal group of -CH{sub 3} (hydrophobic) or -OH (hydrophilic) of SAMs. The authors observed for the first time from simulations the convex and concave interfaces of fluids transporting across the slit pores. Results show that the characteristics of the interfaces are determined by the interactions between fluid molecules and surfaces. The objective of this work is to provide a fundamental understanding of how these interactions affect transport diffusion.

Authors:
; ; ; ; ; ;
Publication Date:
Research Org.:
Department of Chemical Engineering, Kansas State University, Manhattan, KS (US); Department of Chemical Engineering, University of Washington, Seattle, WA (US); Computational Biology and Materials Technology Department, Sandia National Laboratories, Albuquerque, NM (US)
Sponsoring Org.:
USDOE Office of Energy Research (ER) (US)
OSTI Identifier:
809157
DOE Contract Number:  
FG02-99ER45752
Resource Type:
Journal Article
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 117; Journal Issue: 2; Other Information: PBD: 8 Jul 2002; Journal ID: ISSN 0021-9606
Country of Publication:
United States
Language:
English
Subject:
10 SYNTHETIC FUELS; 37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; DIFFUSION; MEMBRANES; METHANOL; TRANSPORT; WATER; GOLD; SURFACES; COMPUTER CALCULATIONS

Citation Formats

Zhang, Qinxin, Zheng, Jie, Shevade, Abhijit, Zhang, Luzheng, Gehrke, Stevin H, Heffelfinger, Grant S, and Jiang, Shaoyi. Transport diffusion of liquid water and methanol through membranes. United States: N. p., 2002. Web. doi:10.1063/1.1483297.
Zhang, Qinxin, Zheng, Jie, Shevade, Abhijit, Zhang, Luzheng, Gehrke, Stevin H, Heffelfinger, Grant S, & Jiang, Shaoyi. Transport diffusion of liquid water and methanol through membranes. United States. https://doi.org/10.1063/1.1483297
Zhang, Qinxin, Zheng, Jie, Shevade, Abhijit, Zhang, Luzheng, Gehrke, Stevin H, Heffelfinger, Grant S, and Jiang, Shaoyi. 2002. "Transport diffusion of liquid water and methanol through membranes". United States. https://doi.org/10.1063/1.1483297.
@article{osti_809157,
title = {Transport diffusion of liquid water and methanol through membranes},
author = {Zhang, Qinxin and Zheng, Jie and Shevade, Abhijit and Zhang, Luzheng and Gehrke, Stevin H and Heffelfinger, Grant S and Jiang, Shaoyi},
abstractNote = {The authors carried out dual-control-volume grand canonical molecular dynamics simulations of the transport diffusion of liquid water and methanol to vacuum under a fixed chemical potential gradient through a slit pore consisting of Au(111) surfaces covered by -CH{sub 3} and -OH terminated self-assembled monolayers (SAMs). Methanol and water are selected as model fluid molecules because water represents a strongly polar molecule while methanol is intermediate between nonpolar and strongly polar molecules. Surface hydrophobicity is adjusted by varying the terminal group of -CH{sub 3} (hydrophobic) or -OH (hydrophilic) of SAMs. The authors observed for the first time from simulations the convex and concave interfaces of fluids transporting across the slit pores. Results show that the characteristics of the interfaces are determined by the interactions between fluid molecules and surfaces. The objective of this work is to provide a fundamental understanding of how these interactions affect transport diffusion.},
doi = {10.1063/1.1483297},
url = {https://www.osti.gov/biblio/809157}, journal = {Journal of Chemical Physics},
issn = {0021-9606},
number = 2,
volume = 117,
place = {United States},
year = {Mon Jul 08 00:00:00 EDT 2002},
month = {Mon Jul 08 00:00:00 EDT 2002}
}