Regensburg 2016 – wissenschaftliches Programm
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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 28: Poster: Computational Physics of Soft Matter
CPP 28.4: Poster
Dienstag, 8. März 2016, 18:15–21:00, Poster B2
Differences in the structural flexibility of the sulfur and oxygen mustards molecules from Car-Parrinello molecular dynamics simulations — •Joanna Lach1, Pawel Rodziewicz2, Mariana Kozlowska2, and Maciej Baradyn2 — 1Faculty of Physics, Vilnius University, Lithuania — 2Institute of Chemistry, University of Bialystok, Poland
Sulfur mustard (SM) is an organic blister chemical warfare agent (CWA). It was thought that huge amounts of water can neutralize CWAs, thus after II World War large amounts of CWA were dumped into the Baltic Sea. Due to the high toxicity, SM, was often replaced with its structural analogue, namely, oxygen mustard (OM).
The conformational analysis of the SM and OM molecules was performed utilizing ab initio calculations. The dynamics of the system and all structural rearrangements between the local and global minima were studied at finite temperature by Car-Parrinello molecular dynamics (CP-MD) simulations. Post-processing population analysis of the relative low energy conformations was carried out. The existence of the most probable rearrangements was investigated. Crucial differences between structures of global and local minima for both SM and OM molecules were reported.