Local response in nanopores

Bernardi, Stefano and Searles, Debra J. (2015) Local response in nanopores. Molecular Simulation, 42 6-7: 463-473. doi:10.1080/08927022.2015.1049174

Author Bernardi, Stefano
Searles, Debra J.
Title Local response in nanopores
Journal name Molecular Simulation   Check publisher's open access policy
ISSN 1029-0435
Publication date 2015
Year available 2015
Sub-type Article (original research)
DOI 10.1080/08927022.2015.1049174
Open Access Status Not Open Access
Volume 42
Issue 6-7
Start page 463
End page 473
Total pages 11
Place of publication Abingdon, Oxfordshire United Kingdom
Publisher Taylor & Francis
Collection year 2016
Language eng
Abstract In this work the transient time correlation function (TTCF) algorithm is applied to study highly confined molecular fluids. We focus on linear polymer chains of various lengths trapped in a slab pore which is a few nanometres thick and made of atomistic walls, and the behaviour and response of the polymer melt subject to shear flow are considered. The shearing is produced by shifting the walls in opposite directions, and the temperature inside the channel is controlled by a thermostat applied to the wall atoms alone, so as to mimic the dissipation of heat as it occurs in real devices. It is shown how the TTCF algorithm can be applied to extract the fluid's dynamical and structural properties as they evolve from equilibrium and until a steady state has been established. We note that this procedure is applicable to fluids of any complexity and down to extremely low fields, comparable to those present in experimental devices. It is also shown that this technique can be used to probe local properties at specific locations across the channel. This feature is of particular significance because liquid properties inside nanoconfined geometries are mostly determined by the interactions at the interface and specifically by the structural reordering which affects the first few atomic/molecular layers close to the wall surface, e.g. slip.
Keyword Molecular dynamics
Shear flow
Response theory
Q-Index Code C1
Q-Index Status Confirmed Code
Institutional Status UQ

Document type: Journal Article
Sub-type: Article (original research)
Collections: Official 2016 Collection
Australian Institute for Bioengineering and Nanotechnology Publications
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