Talks by John Tatini Titantah

Ab initio insight in supercooled water

John Tatini Titantah Western University
As an extension to previous ab initio studies on water [12] we present 400 psBorn-Oppenheimer ab initio Molecular dynamics study on water at deep supercooled temperatures (down to 220 K) and confirm a crossover from a fragile to strongliquid around the Widom line. This crossover is accompanied by the passage from relatively weaker hydrogen bonds in the dominantly high density liquid (HDL) at high temperatures to strong hydrogen bond in dominantly low density liquid (LDL).