Chemical reaction dynamics acetylene

MD simulations of shock-induced chemical reactions in solid acetylene using the AIREBO potential have been carried out [31, 32] using a flyer plate configuration similar to that described above for methane. Periodic repeat units up to 8x8 unit cells wide, and flyer plate thickness up to 24 unit cells, were employed in the simulations. Target crystals were made sufficiently long that all chemical reactions had ceased due to energy dissipation by the time the shock wave reached the edge of the crystal. Each simulation included up to 64512 atoms and dynamics were followed for up to 6 ps. 

The source term in the species conservation Eq. (3.1) can represent the mass created or depleted by a chemical reaction besides the mass transferred from one phase to the other. Thus, CMT model can be used for simulating the chemical reactor. A catalytic reactor with water-cooled jacket is chosen as typical example for illustration. The CMT model equations are regularly comprises mass transfer equation set and the accompanied fluid-dynamic equation set and heat transfer equation set. Note that the source term is calculated in terms of reaction rate. The simulated results of a wall-cooled catalytic reactor for the synthesis of vinyl acetate from acetic acid and acetylene by both — Sc model and Reynolds mass flux model for simulating the axial concentration and temperature distributions are in agreement with the experimental measurement. As the distribution of /r, shows dissimilarity with D, and t, the 5c, or Pr, are varying throughout the reactor. The wavy shape of axial dififusivity D, along the radial direction indicates the important influence of porosity distribution on the performance of a reactor. 

Huang, L.C.L. Chang, A.H.H. Asvany, O. Balucani, N. Lin, S.H. Lee, Y.T. Kaiser, R.I. Osamura, Y. Crossed beam reaction of cyano radicals with hydrocarbon molecules IV Chemical dynamics of cyanoacetylene formation from reaction of C,N(X E+) with acetylene. J. Chem. Phys. 2000, 113, 8656-8666. 

Kaiser, R.L Ochsenfeld, C. Head-Gordon, M. Lee, Y.T. Suits, A.G. Crossed-beam reaction of carbon atoms with hydrocarbon molecules. Ill Chemical dynamics of propynylidyne (/-C3H Y Hj ) and cyclopropynylidyne (c-C3H Y 52) formation from reaction of with acetylene, C2H2(X... 

The two techniques discussed above indicate that the combined application of GC and chemical methods of analysis is promising and can be used to develop commercial instrumentation. It must be pointed out, however, that these methods are not free from disadvantages (1) water is converted into acetylene, which complicates the analysis and is a source of unnecessary errors (2) the use of a nitrogen ooled trap to collect and concentrate volatile products resulting from oxidation and other chemical conversions also complicates the analysis and is a source of unnecessary errors (3) the dynamic conditions of combustion necessitate a rapid and complete oxidation reaction. The chemical aspects of combustion under dynamic conditions have been discussed [41,42]. 

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