Technical Report 97, c4e-Preprint Series, Cambridge
First-principles thermochemistry for gas phase species in an industrial rutile chlorinator
Reference: Technical Report 97, c4e-Preprint Series, Cambridge, 2010
This work presents thermochemical data for possible gas phase intermediate
species in an industrial rutile chlorinator. An algorithm developed for previous work
is employed to ensure that all possible species are considered, reducing the number
of important species neglected. Thermochemical data and enthalpies of formation
are calculated for 22 new species using density functional theory, post Hartree-Fock
coupled cluster calculations and statistical mechanics. Equilibrium calculations are
performed to identify whether any Ti/C intermediates are likely to be important to
the high temperature industrial process. These new species are not present at high
concentration in the exit stream. It is therefore likely that the two chemical processes
do not interact. Rather, the Cl2 rapidly reacts with the solid TiO2 forming TiCl4 and
O2. The latter then reacts with the solid C forming CO and CO2 and providing the
heat. Data for all the new species is provided as Supplemental Material. Finally,
a new methodology for data collaboration is investigated in which the data is made
openly accessible using the Resource Description Framework. Example scripts are
provided to demonstrate how to query and retrieve the data automatically.
Supplementary material is available here. An overview of which is given here.
Material from this preprint has been published in Journal of Physical Chemistry A.
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