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  Composition, Structure, and Mobility of Water−Acetonitrile Mixtures in a Silica Nanopore Studied by Molecular Dynamics Simulations

Melnikov, S. M., Höltzel, A., Seidel-Morgenstern, A., & Tallarek, U. (2011). Composition, Structure, and Mobility of Water−Acetonitrile Mixtures in a Silica Nanopore Studied by Molecular Dynamics Simulations. Analytical Chemistry, 83(7), 2569-2575. doi:10.1021/ac102847m.

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Item Permalink: http://hdl.handle.net/11858/00-001M-0000-0013-8D0A-B Version Permalink: http://hdl.handle.net/11858/00-001M-0000-0014-B3ED-D
Genre: Journal Article

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 Creators:
Melnikov, S. M.1, Author              
Höltzel, A.2, Author
Seidel-Morgenstern, A.1, 3, Author              
Tallarek, U.2, Author
Affiliations:
1Physical and Chemical Foundations of Process Engineering, Max Planck Institute for Dynamics of Complex Technical Systems, Max Planck Society, ou_1738150              
2Philipps-Universität Marburg,Department of Chemistry, Marburg, Germany, ou_persistent22              
3Otto-von-Guericke-Universität Magdeburg, External Organizations, ou_1738156              

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 Abstract: To investigate the effect of the nanoscale confinement on the properties of a binary aqueous−organic solvent mixture, we performed molecular dynamics simulations of the equilibration of water−acetonitrile (W/ACN) mixtures between a cylindrical silica pore of 3 nm diameter and two bulk reservoirs. Water is enriched, and acetonitrile is depleted inside the pore with respect to the bulk reservoirs: for nominal molar (~volumetric) ratios of 1/3 (10/90), 1/1 (25/75), and 3/1 (50/50), the molar W/ACN ratio in the pore equilibrates to 1.5, 3.2, and 7.0. Thus, the relative accumulation of water in the pore increases with decreasing water fraction in the nominal solvent composition. The pore exhibits local as well as average solvent compositions, structural features, and diffusive mobilities that differ decidedly from the bulk. Water molecules form hydrogen bonds with the hydrophilic silica surface, resulting in a 0.45 nm thick interfacial layer, where solvent density, coordination, and orientation are independent of the nominal W/ACN ratio and the diffusive mobility goes toward zero. Our data suggest that solute transport along and across the nanopore, from the inner volume to the interfacial water layer and the potential adsorption sites at the silica surface, will be substantially different from transport in the bulk. Copyright © 2011 American Chemical Society [accessed April 15th 2011]

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Language(s): eng - English
 Dates: 2011
 Publication Status: Published in print
 Pages: -
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 Table of Contents: -
 Rev. Method: Peer
 Identifiers: eDoc: 537447
Other: 60/11
DOI: 10.1021/ac102847m
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Title: Analytical Chemistry
Source Genre: Journal
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Publ. Info: Washington, D.C. : American Chemical Society
Pages: - Volume / Issue: 83 (7) Sequence Number: - Start / End Page: 2569 - 2575 Identifier: ISSN: 0003-2700
CoNE: https://pure.mpg.de/cone/journals/resource/111032812862552