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SUMMARY:Supercell Modeling of Charged Insulator-Electrolyte Interfaces - C
 hao Zhang
DTSTART:20151019T110000Z
DTEND:20151019T120000Z
UID:TALK61301@talks.cam.ac.uk
CONTACT:Alex Thom
DESCRIPTION:Atomistic modelling of an electrical double layer (EDL) at sol
 id/electrolyte interfaces is a challenge for methods based on supercells a
 s commonly used for condensed phase simulations. The electrostatic potenti
 al due to the net dipole of an EDL seems incompatible with 3D cell periodi
 city. The problems become even more serious when the solid is a semiconduc
 tor because of the poor screening. In this work we analysed the electrosta
 tics of the charged insulator-electrolyte interfaces and used a classical 
 force field model to validate our method to overcome these difficulties.
LOCATION:U203
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