REMICS participation at FMTDK 2012

 

 

REMICS was participating in 2012 3rd annual conference "Functional materials and technologies" organised by Tartu and Tallinn Universities (http://www.fi.tartu.ee/doktorikool/?page_id=684)

Vladislav Ivaništšev, Jan Rossmeisl, Satish Narayana Srirama, Chris Willmore, Cüneyt Sina Koca, Ulrich Norbisrath. Theoretical DFT study of the electrified Au(111) | EMIMBF4 ionic liquid interface using cloud computing. Tartu University and Tallinn University of Technology 3rd annual conference "Functional materials and technologies"; Tartu, Estonia, 29. February-01. March 2012.

Presentation was given by Vladislav Ivaništšev, the scientist who was using the D2CM tool, about the tool and its application in the domain of electrochemistry.

DOI: 10.1109/MESOCA.2012.6392595

Abstract

Groving interest to the chemistry and physics of room temperature ionic liquids (RTIL) has  recently reached electrochemistry, for which RTILs appeared to be very promising electrolytes: nonvolatile and non-destructive under high voltages. Attempts to find the ways to apply RTILs as solvent-free electrolytes in supercapacitors and batteries has triggered a number of new theoretical, experimental and simulation studies of the capacitance at the electrified metal | RTIL interface. In the presented work the adsorption of EMIm+ and BF4 − ions was studied by means of periodic density-functional theory calculations. The first aim of the study was to investigated the charged Au(111) | 1-ethyl-3-methylimidazolium tetrafluoroborate (EMImBF4) interface. We focused on local ion–surface interactions, which are ignored in most molecular dynamics simulations and are poorly studied. To elicudate the importance of van der Waals interactions in case of EMIM+ adsorption at Au(111) we applied vdW-DF functional . A model was applied in order to estimate the interfacial capacitance of the BF4 − addlayer at Au(111). Most recent calculations mimic EMImBF4 crystaline layer at uncharged Au(111) surface and represent the second aim of the work, which is to test cloud computing applicability for quantum chemical computations. We demostrate the results of calculations held on SciCloud using Desktop to Cloud software developed in the University fo Tartu (Estonia). Prospects for cloud computing are discussed in relation to computational electrochemistry.

Article