Mechanistic aspects of the solid-state transformation of ammonium cyanate to urea at high pressure

Authors :: Mereau, Raphael
Desmedt, Arnaud
Harris, Kenneth D.M.
Source :: Journal of Physical Chemistry B. April 19, 2007, Vol. 111 Issue 15, p3960, 9 p.
Publication Year :: 2007
Abstract: The self-consistent-charges density-functional tight-binding (SCC-DFTB) method is used to investigate the behavior of ammonium cyanate in the solid state under high pressure. The results have shown that the transformation of ammonium cyanate into urea is strongly exothermic.

Subjects :: Solid state chemistry -- Research
Ammonium chloride -- Chemical properties
Ammonium chloride -- Thermal properties
Ammonium compounds -- Chemical properties
Ammonium compounds -- Thermal properties
Ammonium paratungstate -- Chemical properties
Ammonium paratungstate -- Thermal properties
Density functionals -- Analysis
Chemicals, plastics and rubber industries

Tools