Abstract:
:Modern ab initio calculations predict ionic and superionic states in highly compressed water and ammonia. The prediction apparently contradicts state-of-the-art experimentally established phase diagrams overwhelmingly dominated by molecular phases. Here we present experimental evidence that the threshold pressure of ~120 GPa induces in molecular ammonia the process of autoionization to yet experimentally unknown ionic compound--ammonium amide. Our supplementary theoretical simulations provide valuable insight into the mechanism of autoionization showing no hydrogen bond symmetrization along the transformation path, a remarkably small energy barrier between competing phases and the impact of structural rearrangement contribution on the overall conversion rate. This discovery is bridging theory and experiment thus opening new possibilities for studying molecular interactions in hydrogen-bonded systems. Experimental knowledge on this novel ionic phase of ammonia also provides strong motivation for reconsideration of the theory of molecular ice layers formation and dynamics in giant gas planets.
journal_name
Nat Communjournal_title
Nature communicationsauthors
Palasyuk T,Troyan I,Eremets M,Drozd V,Medvedev S,Zaleski-Ejgierd P,Magos-Palasyuk E,Wang H,Bonev SA,Dudenko D,Naumov Pdoi
10.1038/ncomms4460subject
Has Abstractpub_date
2014-03-24 00:00:00pages
3460issn
2041-1723pii
ncomms4460journal_volume
5pub_type
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