Calculating conversion

Fig. 2. Calculated conversions at equiUbrium in vapor-phase hydration with equimolar ethylene and water at A, 5.1 MPa B, 8.1 MPa C, 10.1 MPa and D,...

The previously outlined mechanistic scheme, postulating reversible propagation and cyclization, was simplified by neglecting the de-cyclization because in the very short time of the studied reaction the extent of de-cyclization is negligible. The rate constants appearing in the appropriate differential equations were computer adjusted until the calculated conversion curves, shown in Fig. 7, fit the experimental points. The results seem to be reliable inspite of the stiffness of the differential equations. 

P 38] Ethanol solutions of ethyl propiolate and diisopropylethylamine were pumped via electroosmotic flow through the micro channels of the reactor [8], By mixing thereof the enolate was obtained. By subsequent contacting with the 1,3-dicarbonyl compound, the product was obtained. The temperature was set to room temperature. In a period of 20 min a volume sufficiently large for analysis was sampled. The reaction product spectra was analyzed by GC/MS via comparison with synthetic standards. The remaining amount of diketone was used for calculating conversions. 

GL 21] ]no reactor] ]P 22] The channel depth has a strong influence on the calculated conversion [73]. Smaller channels have enhanced conversion. 

Tanks-in-series reactor configurations provide a means of approaching the conversion of a tubular reactor. In modelling, they are employed for describing axial mixing in non-ideal tubular reactors. Residence time distributions, as measured by tracers, can be used to characterise reactors, to establish models and to calculate conversions for first-order reactions. 

The calculated conversions presented in Table VIII used Eq. (57). They are quite remarkable. They reproduce experimental trends of lower conversion and higher peak bed temperature as the S02 content in the feed increases. Bunimovich et al. (1995) compared simulated and experimental conversion and peak bed temperature data for full-scale commercial plants and large-scale pilot plants using the model given in Table IX and the steady-state kinetic model [Eq. (57)]. Although the time-average plant performance was predicted closely, limiting cycle period predicted by the... 

No rate enhancement was observed when the reaction was performed under microwave irradiation at the same temperature as in conventional heating [47]. Similar reaction kinetics were found in both experiments, presumably because mass and heat effects were eliminated by intense stirring [47]. The model developed enabled accurate description of microwave heating in the continuous-flow reactor equipped with specific regulation of microwave power [47, 48]. Calculated conversions and yields of sucrose based on predicted temperature profiles agreed with experimental data. 

Figure 7. Calculated conversion rate (—) at T- 60° from expression 11 (see text) with k = 0.03h, tc-20h30min, (, -0.06, andpvk - 0.18 h2. The circles are experimental values from Ref 48.

Kinetic simulation methods are used as advisory controls in potentially thermally hazardous batch amination reactions of nitroaromatic compounds. Time-temperature process data are fed as input to a kinetic simulation computer program which calculates conversions, heat release and pressure profiles. Results... 

Redo Example 11.3 of Chapter 11 assuming that the dispersion model is a good representation of flow in the reactor. Compare the calculated conversion by the two methods and comment. 

RTD Models. The next class of models relied on the RTD to calculate conversions. But since the rate of catalytic reaction of an element of gas depends on the amount of solid in its vicinity, the effective rate constant is low for bubble gas, high for emulsion gas. Thus any model that simply tries to calculate conver-... 

We have now developed mass balance equations for the three simple reactors in which we can easily calculate conversion versus time tbatch> residence time T, or position L for specified kinetics. For a first-order irreversible reaction with constant density we have solved the mass balance equations to yield... 

The result of a GPC-measurement is a curve of wi against M[ from whichM can be calculated. Conversion to Wi/Mi) against Mi and to WfM, against Mi gives the possibility to calculate andMz as well. 

Figure 1.15 Relative complex viscosity ( f/ / i/0l) versus calculated conversion for polymerization at 130, 140, and 160 C. Phenomenological equation to fit the data prior to gelation is also shown...

In this Report, the NCRP uses the published /fp(lO) modification factors for PMMA slabs (Grosswendt, 1991) and the conversion coefficients tabulated in ICRP (1987) to calculate conversion coefficients for i/g/Lf/pdO)] for a variety of irradiation geometries and a number of photon energies between 30 keV and 1 MeV. This Report also develops two alternative algorithms which weight the //p(10) values for the two personal monitors depending on the desired objective, as follows ... 

Calculated Conversions and Product Distributions in the Postcatalytic Void Volume for Various Assumed Species Desorbed from V-Mg Oxide during Propane Oxidation at 570°C (from Ref. 32)... 

Equation (8) has been used to describe the progress of the homogeneous polymerization up to conversions of approximately 60%. Experimental and calculated conversion-time curves were in good agreement, even for the case of changing experimental conditions during the polymerization [51]. For the heterophase polymerization experimental and modeled conversion-time curves coincide well if a kinetic model based on first order initiator decomposition was applied and consideration of gel effect for conversions greater than 35% was included [13]. 

The pH of a solution of a strong acid or a strong base can be calculated conversely, [H+] and [OH ] can be determined from the measured pH of the solution. This is shown in the following examples. 

Let us calculate conversion data which would be observed for zero-and second-order kinetics by using the equations in Table III to see how... 

The evaluations of the activities were done by extracting the necessary product concentration out of the chromatogram, calculating conversion of the enzymatic reaction, and using the intracellular protein concentration, measured by the method of Bradford [33]. 

Ab initio quantum-mechanical calculations have also been carried out to estimate theoretically the relative energies of different transition states and intermediates. To keep the calculations at a manageable level the model catalytic cycle shown in Fig. 7.4 has been considered. According to this calculation, conversion of 7.14 to 7.15 is found to be the rate-determining step. This is consistent with the empirical kinetic results. Isomerization of 7.15 to 7.16 is found to be thermodynamically highly favorable. The reductive elimination step, that is, 7.16 to 7.7, is found to have a very low free energy of activation and be thermoneutral, that is, thermodynamically neither strongly favorable nor unfavorable. 

The calculated conversions, kAi, are obtained by integration of the continuity equation (7.159) for A for each of the investigated conditions i. 

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