BEGIN:VCALENDAR
VERSION:2.0
PRODID:-//Talks.cam//talks.cam.ac.uk//
X-WR-CALNAME:Talks.cam
BEGIN:VEVENT
SUMMARY:Computer simulations of thermally induced electric fields in water
 . - Peter Wirnsberger\, Deparment Chemistry\, University of Cambridge (Fre
 nkel Group)
DTSTART:20150123T120000Z
DTEND:20150123T124500Z
UID:TALK55398@talks.cam.ac.uk
CONTACT:Dr. Judith B. Rommel
DESCRIPTION:In a polar fluid\, strong temperature gradients can lead to mo
 lecular reorientation and polarisation\, a phenomenon called ‘thermo-pol
 arisation effect’. Recently Bresme and co-workers reported the establish
 ment of an electrostatic field in simulations of liquid water in the prese
 nce of strong temperature gradients. They were able to demonstrate that th
 e fields so obtained are proportional to the temperature gradients as pred
 icted by non-equilibrium thermodynamics. Motivated by their work\, we inve
 stigated the dependence of the electric field on the underlying treatment 
 of electrostatic interactions for the previously employed\, short-ranged W
 olf method and Ewald summation. By comparing the simulation results for bo
 th techniques\, we found that the Wolf method performs well in equilibrium
 \, but fails to reproduce the correct results in the non-equilibrium stead
 y-state.\n\n\n[1] F Bresme\, A Lervik\, D Bedeaux and S Kjelstrup\, ‘Wat
 er polarization under thermal gradients’\, Physical Review Letters\, 101
 \, 020602\, 2008.\n\n[2] J Armstrong and F Bresme\, ‘Water polarization 
 induced by thermal gradients: The extended simple point charge model (SPC/
 E)’\, Journal of Chemical Physics\, 139\, 014504\, 2013.\n\n
LOCATION:Unilever Lecture Theatre\, Department of Chemistry
END:VEVENT
END:VCALENDAR