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First principles based simulations of instabilities and turbulence

✍ Scribed by Villard, L; Angelino, P; Bottino, A; Allfrey, S J; Hatzky, R; Idomura, Y; Sauter, O; Tran, T M

Book ID
120309034
Publisher
Institute of Physics
Year
2004
Tongue
English
Weight
536 KB
Volume
46
Category
Article
ISSN
0741-3335

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## Abstract A consistent set of ab initio‐based kinetic and thermodynamic data is applied for the simulation of an ethane steam cracking furnace. The thermodynamic data are calculated using accurate quantum chemical CBS‐QB3 calculations including corrections for hindered internal rotation. The kine