Polarisation of polar dumbbell fluids in thermal gradients: the importance of the treatment of electrostatic interactions
File(s)Ewalddumb.pdf (329.84 KB)
Accepted version
Author(s)
Daub, CD
Astrand, P-O
Bresme, F
Type
Journal Article
Abstract
We use non-equilibrium molecular dynamics simulations to study dipolar dumbbell fluids in a thermal gradient. We study the relative orientation of size asymmetric molecules with respect to the thermal gradient, and the sensitivity of the orientation to whether the Wolf method or Ewald summation is employed to compute the electrostatic interactions. For these systems, we find that the Wolf method overestimates the degree of molecular orientation. We also present new data on fluids with very small dipole moments which give novel insight into how the molecular asymmetry influences the polarisation response in the thermal gradient.
Date Issued
2016-09-12
Date Acceptance
2016-08-22
Citation
Molecular Physics, 2016, 114 (22), pp.3249-3254
ISSN
0026-8976
Publisher
Taylor & Francis
Start Page
3249
End Page
3254
Journal / Book Title
Molecular Physics
Volume
114
Issue
22
Copyright Statement
© 2016 Informa UK Limited, trading as Taylor & Francis Group. This is an Accepted Manuscript of an article published by Taylor & Francis in Molecular Physics on 12 September 2016, available online: http://dx.doi.org/10.1080/00268976.2016.1229058
Sponsor
Engineering & Physical Science Research Council (EPSRC)
Identifier
http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000390850500001&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=1ba7043ffcc86c417c072aa74d649202
Grant Number
EP/J003859/1
Subjects
Science & Technology
Physical Sciences
Chemistry, Physical
Physics, Atomic, Molecular & Chemical
Chemistry
Physics
Wolf method
Ewald summation
thermal gradient
dipolar fluids
MOLECULAR-DYNAMICS
BOUNDARY-CONDITIONS
COULOMBIC SYSTEMS
SIMULATION
WATER
SUMMATION
LIQUID
Chemical Physics
0202 Atomic, Molecular, Nuclear, Particle And Plasma Physics
0306 Physical Chemistry (Incl. Structural)
0307 Theoretical And Computational Chemistry
Publication Status
Published
Date Publish Online
2016-09-12