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SUMMARY:From zeolite nets to (meta-) stable ice structures: a theoretical 
 study - Edgar Engel (University of Cambridge)
DTSTART:20161207T113000Z
DTEND:20161207T120000Z
UID:TALK69484@talks.cam.ac.uk
CONTACT:Joseph Nelson
DESCRIPTION:We present a comprehensive computational study of the crystall
 ine phases of water ice employing force field and dispersion corrected den
 sity functional theory calculations. We construct ice structures on the ba
 sis of more than five million tetrahedral networks listed in the Treacy\, 
 Deem\, and IZA databases and employ the "Sketchmap" dimensionality reducti
 on algorithm of Ceriotti _et al._ [1] to examine the thus explored configu
 ration space. Assuming no prior knowledge of the known stable phases of wa
 ter ice\, we classify the structures and recover all but two of ices I to 
 XVII and ices i\, 0 and the quartz phase of ice. More importantly\, we ide
 ntify them as the most stable representatives of their respective clusters
  of alike structures. We further identify nine new dynamically stable stru
 ctures with competitive enthalpies including anharmonic quantum nuclear mo
 tion compared to the known phases of ice\, two of which match the s-III cl
 athrate hydrate of Huang _et al._ [2] and the recently identified ice XVII
  of del Rosso _et al._\, [3] respectively. Finally\, on this basis we furt
 her propose candidates for ices XVIII through XXIII.\n\n[1] "M. Ceriotti _
 et al._\, PNAS *108* 13023-13028\, 2011":http://dx.doi.org/10.1073/pnas.11
 08486108\n\n[2] "Y. Huang _et al._\, Science Advances *2* e1501010\, 2016"
 :http://dx.doi.org/10.1126/sciadv.1501010\n\n[3] "L. del Rosso _et al._\, 
 Nature Communications *7* 13394\, 2016":http://dx.doi.org/10.1038/ncomms13
 394
LOCATION:TCM Seminar Room\, Cavendish Laboratory
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