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Title: Quantifying the Molecular-Scale Aqueous Response to the Mica Surface

Abstract

Modeling assembly at surfaces requires a multi-scale understanding of the interactions between solutes, solvents, and surfaces. We investigated the solvent response (water structure and orientation) to a dielectric surface (mica) using density functional theory. A different water structure is engendered by replacing naturally-occurring surface ions (K+) with H3O+ and validates classical models for the mica surface (CLAYFF). The detailed microscopic response of water to mica can be used as input into continuum models for the total interactions between two mica surfaces supporting a strong correlation between physicochemical phenomena at different scales.

Authors:
 [1]; ORCiD logo [2];  [3]; ORCiD logo [4]
  1. Department of Chemical Engineering, University of Washington, Seattle, Washington, United States
  2. Department of Chemical Engineering, University of Washington, Seattle, Washington, United States; Senior Scientist, Pacific Northwest National Laboratory, Richland, Washington, United States
  3. Physical and Computational Sciences Directorate, Pacific Northwest National Laboratory, Richland, Washington, United States
  4. Physical and Computational Sciences Directorate, Pacific Northwest National Laboratory, Richland, Washington, United States; Affiliate Professor, Department of Chemical Engineering, University of Washington, Seattle, Washington, United States
Publication Date:
Research Org.:
Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
1406739
Report Number(s):
PNNL-SA-125273
Journal ID: ISSN 1932-7447; KC0301050
DOE Contract Number:
AC05-76RL01830
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Physical Chemistry. C; Journal Volume: 121; Journal Issue: 34
Country of Publication:
United States
Language:
English

Citation Formats

Prakash, Arushi, Pfaendtner, Jim, Chun, Jaehun, and Mundy, Christopher J. Quantifying the Molecular-Scale Aqueous Response to the Mica Surface. United States: N. p., 2017. Web. doi:10.1021/acs.jpcc.7b03229.
Prakash, Arushi, Pfaendtner, Jim, Chun, Jaehun, & Mundy, Christopher J. Quantifying the Molecular-Scale Aqueous Response to the Mica Surface. United States. doi:10.1021/acs.jpcc.7b03229.
Prakash, Arushi, Pfaendtner, Jim, Chun, Jaehun, and Mundy, Christopher J. Wed . "Quantifying the Molecular-Scale Aqueous Response to the Mica Surface". United States. doi:10.1021/acs.jpcc.7b03229.
@article{osti_1406739,
title = {Quantifying the Molecular-Scale Aqueous Response to the Mica Surface},
author = {Prakash, Arushi and Pfaendtner, Jim and Chun, Jaehun and Mundy, Christopher J.},
abstractNote = {Modeling assembly at surfaces requires a multi-scale understanding of the interactions between solutes, solvents, and surfaces. We investigated the solvent response (water structure and orientation) to a dielectric surface (mica) using density functional theory. A different water structure is engendered by replacing naturally-occurring surface ions (K+) with H3O+ and validates classical models for the mica surface (CLAYFF). The detailed microscopic response of water to mica can be used as input into continuum models for the total interactions between two mica surfaces supporting a strong correlation between physicochemical phenomena at different scales.},
doi = {10.1021/acs.jpcc.7b03229},
journal = {Journal of Physical Chemistry. C},
number = 34,
volume = 121,
place = {United States},
year = {Wed Aug 09 00:00:00 EDT 2017},
month = {Wed Aug 09 00:00:00 EDT 2017}
}