In this work, the bond graph approach is employed to develop an integrated chemical reactor model, able to be exploited for supervision and diagnosis of industrial process. The obtained model is evolutive and generic comparing with the first principle methods. Moreover, this methodology is based on systematic approach which allows to represent the dynamic behaviour of complex process under non ...

The conformational preferences of the lignin guaiacyl structural unit were studied by several quantitative chemistry calculation methods using vanillin as a model compound. The potential energy surfaces of the vanillin molecule were scanned by the methods of HF and DFT to find the most stable conformation, as well as three local minimum conformations and six transient conformations. Bonds stren...

Geometrical structure, nuclear magnetic resonance (N1,1It) chemical shielding tensors, and chemical shiftsof silicon and carbon nucler are investigated for twn infinite size zigzag and armchair single-walled siliconcarbide nanotabes (SiCNTs). Geometrical structures of SieNTs, Sit bonds and bond angles of St and Cvertices in both zigzag and armchair nanotubes, Indicate that bond lengths are appr...

in this work, experimental kinetics data of methane hydrate decomposition at temperatures ranging from 272.15 to 276.15 k and at pressures ranging from 10 to 30 bars were modeled by using chemical affinity. this model proposed a macroscopic model which is independent of any intermediate mechanism like heat or mass transfer. the results show there is good agreement with experimental data. also t...