skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Structure and dynamics of TIP3P, TIP4P, and TIP5P water near smooth and atomistic walls of different hydroaffinity

Abstract

We perform molecular dynamics simulations to observe the structure and dynamics of water using different water models (TIP3P, TIP4P, TIP5P) at ambient conditions, constrained by planar walls, which are either modeled by smooth potentials or regular atomic lattices, imitating the honeycomb-structure of graphene. We implement walls of different hydroaffinity, different lattice constant, and different types of interaction with the water molecules. We find that in the hydrophobic regime the smooth wall generally represents a good abstraction of the atomically rough walls, while in the hydrophilic regime there are noticeable differences in structure and dynamics between all stages of wall roughness. For a small lattice constant however the smooth and the atomically rough wall still share a number of structural and dynamical similarities. Out of the three water models, TIP5P water shows the largest degree of tetrahedral ordering and is often the one that is least perturbed by the presence of the wall.

Authors:
 [1]
  1. Institut für Festkörperphysik, Technische Universität Darmstadt, Hochschulstr. 6, 64289 Darmstadt (Germany)
Publication Date:
OSTI Identifier:
22252962
Resource Type:
Journal Article
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 140; Journal Issue: 17; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 0021-9606
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; GRAPHENE; HONEYCOMB STRUCTURES; INTERACTIONS; LATTICE PARAMETERS; MOLECULAR DYNAMICS METHOD; SIMULATION; WATER

Citation Formats

Harrach, Michael F., E-mail: harrach@fkp.tu-darmstadt.de, and Drossel, Barbara. Structure and dynamics of TIP3P, TIP4P, and TIP5P water near smooth and atomistic walls of different hydroaffinity. United States: N. p., 2014. Web. doi:10.1063/1.4872239.
Harrach, Michael F., E-mail: harrach@fkp.tu-darmstadt.de, & Drossel, Barbara. Structure and dynamics of TIP3P, TIP4P, and TIP5P water near smooth and atomistic walls of different hydroaffinity. United States. https://doi.org/10.1063/1.4872239
Harrach, Michael F., E-mail: harrach@fkp.tu-darmstadt.de, and Drossel, Barbara. 2014. "Structure and dynamics of TIP3P, TIP4P, and TIP5P water near smooth and atomistic walls of different hydroaffinity". United States. https://doi.org/10.1063/1.4872239.
@article{osti_22252962,
title = {Structure and dynamics of TIP3P, TIP4P, and TIP5P water near smooth and atomistic walls of different hydroaffinity},
author = {Harrach, Michael F., E-mail: harrach@fkp.tu-darmstadt.de and Drossel, Barbara},
abstractNote = {We perform molecular dynamics simulations to observe the structure and dynamics of water using different water models (TIP3P, TIP4P, TIP5P) at ambient conditions, constrained by planar walls, which are either modeled by smooth potentials or regular atomic lattices, imitating the honeycomb-structure of graphene. We implement walls of different hydroaffinity, different lattice constant, and different types of interaction with the water molecules. We find that in the hydrophobic regime the smooth wall generally represents a good abstraction of the atomically rough walls, while in the hydrophilic regime there are noticeable differences in structure and dynamics between all stages of wall roughness. For a small lattice constant however the smooth and the atomically rough wall still share a number of structural and dynamical similarities. Out of the three water models, TIP5P water shows the largest degree of tetrahedral ordering and is often the one that is least perturbed by the presence of the wall.},
doi = {10.1063/1.4872239},
url = {https://www.osti.gov/biblio/22252962}, journal = {Journal of Chemical Physics},
issn = {0021-9606},
number = 17,
volume = 140,
place = {United States},
year = {Wed May 07 00:00:00 EDT 2014},
month = {Wed May 07 00:00:00 EDT 2014}
}