Computer aided kinetic

Computer-Aided Kinetics for Machine Design, Daniel L. Ryan... 

It has been a long way from the early pulse radiolysis experiments where pictures were taken from the oscilloscope screen, via the first application of a computer to record experimental curves, to today s computer-aided kinetic experiments. Such a computer-aided experiment should feature easy performance, precision in calculating data, and, most importantly, should eliminate human error. However, a certain standard in data acquisition hardware is also required, such as depicted in Fig. 5 for the simultaneous recording of two channels. The hardware for processing the electrical signals is the same for both channels allowing various detectors, such as photomultipliers, semiconductor photodiodes, or circuits for detecting conductometric... 

The data obtained from clinical study were analyzed through computer-aided kinetic modeling. The time course of plasma decay and appearance in urine of the radiolabels was plotted for each subject and then functions were derived and a kinetic model was developed to simultaneously fit the... 

Fig. 2 shows a schematic diagram of a micro-channel of reformer section to be examined in this study. A multi-physics computer-aided numerical model framework integrating kinetics, mass transport, and flow dynamics in micro-channel reactors has been established. 

This problem was first approached in the work of Denisov [59] dealing with the autoxidation of hydrocarbon in the presence of an inhibitor, which was able to break chains in reactions with peroxyl radicals, while the radicals produced failed to contribute to chain propagation (see Chapter 5). The kinetics of inhibitor consumption and hydroperoxide accumulation were elucidated by a computer-aided numerical solution of a set of differential equations. In full agreement with the experiment, the induction period increased with the efficiency of the inhibitor characterized by the ratio of rate constants [59], An initiated inhibited reaction (vi = vi0 = const.) transforms into the autoinitiated chain reaction (vi = vio + k3[ROOH] > vi0) if the following condition is satisfied. 

Pan, Q., Rempel, G.L. Computer-Aided Modeling and Analysis of Complex Catalysis Kinetics, October, 49th CSChE, Saskatoon, October 1999. 

Any on-line process control model used for computer-aided manufacturing of high-performance composite laminates must include a thorough treatment of void stability and growth as well as resin transport. These two key components, along with a heat transfer model and additional chemorheological information on kinetics and material properties, should permit optimized production of void-free, controlled-thickness parts. A number of advances have been made toward this goal. 

One example of such a course is the Haverford Laboratory in Chemical Structure and Reactivity (146) that includes six projects, each of which involves sample preparation, sample analysis and some kind of determination of the properties of the substance prepared. The projects include organopalladium chemistry, porphyrin photochemistry, enantioselective synthesis, computer-aided modeling, enzyme kinetics and electron transfer reactions. 

Ethylene. Reactions occurring in mixtures containing 03 and C2H4 in the ppm concentration range in air have been examined by Su et al. [123] and by the authors group [124]. A major product, previously unidentified (compound X), was detected, and the kinetic and spectroscopic characterization of this compound was attempted. The representative spectral data and the results of the computer-aided data analysis are illustrated in Figures 14-16. 

It is now absolutely clear that the computer-aided numerical simulation is not a panacea for the study of complex reactions. An urgent problem is to establish the qualitative effect of the structure of a complex reaction mechanism on its kinetic characteristics. This problem is intimately connected with the classification of mechanisms. 

Tatsunami S, Yago N, Hosoe M. Kinetics of suicide substrates. Steady-state treatments and computer-aided exact solutions. Biochim Biophys Acta 1981 662 226-235. 

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