Berlin 2015 – wissenschaftliches Programm
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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 40: Charged Soft Matter II
CPP 40.6: Vortrag
Mittwoch, 18. März 2015, 10:45–11:00, PC 203
Molecular dynamics simulation of sulfone linked sulfonated dimers — •anand narayanan krishnamoorthy1, jens smiatek2, and christian holm3 — 1Institute for Computational Physics,University of Stuttgart — 2Institute for Computational Physics,University of Stuttgart — 3Institute for Computational Physics,University of Stuttgart
This project focuses on the investigation of structural properties of sulfone linked sulfonated dimers in lithium form via all atom molecular dynamics simulations. Previous research has been primarily focused on sulfonated polyelectroytes in apolar and aprotic solvents in sodium form. But it is quite interesting to study the conformations and binding mechanisms of these typical dimers in lithium form in a braod range of solvents. The results show that the typical conformations of these dimers plays a vital role in determining the suitable ion binding mechanism to the dimer. Triple binding mechanism is favored for sulfonic acid ortho form of the dimer where a single and double binding mechanism is favored for the meso form. Also the condensation behavior of these dimers were studied under various aprotic, protic, polar and apolar solvents.