Response theory for confined systems

Bernardi, Stefano, Brookes, Sarah J., Searles, Debra J. and Evans, Denis J. (2012) Response theory for confined systems. Journal of Chemical Physics, 137 7: 074114.1-074114.7. doi:10.1063/1.4746121

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Author Bernardi, Stefano
Brookes, Sarah J.
Searles, Debra J.
Evans, Denis J.
Title Response theory for confined systems
Journal name Journal of Chemical Physics   Check publisher's open access policy
ISSN 0021-9606
1089-7690
Publication date 2012-08
Sub-type Article (original research)
DOI 10.1063/1.4746121
Open Access Status File (Publisher version)
Volume 137
Issue 7
Start page 074114.1
End page 074114.7
Total pages 7
Place of publication College Park, MD, United States
Publisher American Institute of Physics
Collection year 2013
Language eng
Abstract In this work, we use the transient time correlation function (TTCF) method to evaluate the response of a fluid confined in a nanopore and subjected to shear. The shear is induced by the movement of the boundaries in opposite directions and is made of moving atoms. The viscous heat generated inside the pore is removed by a thermostat applied exclusively to the atomic walls, so as to leave the dynamics of the fluid purely Newtonian. To establish a link with nonlinear response theory and apply the TTCF formalism, dissipation has to be generated inside the system. This dissipation is then time correlated with a phase variable of interest (e.g., pressure) to obtain its response. Until recently, TTCF has been applied to homogeneous fluids whose equations of motion were coupled to a mechanical field and a thermostat. In our system dissipation is generated by a boundary condition rather than a mechanical field, and we show how to apply TTCF to these realistic confined systems, comparing the shear stress response so obtained with that of homogeneous systems at equivalent state points.
Keyword Molecularly thin-films
Nonlinear-response
Shear forces
Dynamics
Q-Index Code C1
Q-Index Status Confirmed Code
Institutional Status UQ

Document type: Journal Article
Sub-type: Article (original research)
Collections: Official 2013 Collection
Australian Institute for Bioengineering and Nanotechnology Publications
 
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