Curved simulation

Figure A3.7.6. Photoelectron spectrum of. Here the F is complexed to para-R - Solid curve experimental results. Dashed curve simulated spectrum from scattering calculation on ab initio surface.

Within these assumptions the TPD curves simulation method leads to a single differential equation (3) for the time change of CO concentration which was solved numerically. 

Fig.9a-c. Scaled distribution function for the center-to-end distances of stars of f=3,10 and 50 arms (a is the repulsive distance range of the intramolecular potential) T=4 /kg corresponds to a good solvent T=3e/kg corresponds to a theta solvent T=2e/kg (lower temperatures correspond to the curves on the left). Solid curves Simulation data dashed lines Gaussian functions. Reprinted with permission from [131]. Copyright (1994) American Chemical Society... 

The compositions of the polymers were determined by simulation of their spectra using a computer curve simulator-plotting program developed by B. L. Bruner at the University of Kentucky. An example of the output of the program is shown in Fig. 4. The input data are the positions, amplitudes, and... 

Table 4 shows the effect of monomer concentration, coinitiator concentration, and conversion on the composition of poly(4-methyl-1-pentene) using EtAlCl2 coinitiator at — 50° C. The 1,2-, 1,3-, and 1,4-repeat unit concentrations in the polymer have been determined from polymer spectra by use of a computer curve simulator-plotting program and are rounded to the nearest percent. No limits of error are indicated since none could be determined analytically. A reasonable error is thought to be +15% of the measured value. 

PRECESSING ECCENTRIC DISK AND LIGHT CURVE SIMULATION... 

Fig. 10. Predicted excess heat capacity function versus temperature for myoglobin. The curve simulates the experimental curve obtained at pH 3.83 by Privalov et al. (1986). Under those conditions both the cold and heat denaturation curves can be studied experimentally. The predicted values are Tm,cold = 4°C Tm>heat = 58°C A// = 59 kcal mol-1 ACp = 2.45 kcal K-1 mol-1. The experimental values are Tm>coid = 3°C Tm>heat = 57.5°C AH = 53 kcal mol-1 ACP = 2.5 kcal K-1 mol-1 (Privalov et al., 1986). [Reprinted from Freire and Murphy (1991).]...

In the case of an insulating substrate, the shape of the dimensionless current-distance curve is much more sensitive to the RG value. Figure 9 shows an approach curve simulated for RG = 10 (curve 2) and a corresponding curve calculated from Eq. (20) [41]... 

Fig. 4.12. Design diagrams for isopropyl acetate (IPOAc) reactive distillation column and comparison with simulation results (solid curves simulated column profile markers = stage composition for column rectifying section + = stage composition for column stripping section).

The coverage of A at steady state, can be found by the integration of Eqs. (2) and (4) subject to Eqs. (3), (7), and (8). Tamaru (29) referred to this aspect of the method as adsorption measurements during surface catalysis. The result depends only on the material balances. However, rather than only integrating, one can compare the experimental results during the transient period to the curves simulated by a trial sequence of steps, optimizing the values of the kinetic parameters as discussed previously and as most recently described by van der Linde et al. 27). 

It is still unknown how che desoirption parameters depend on COj and K coverages. More TPD data analysis will certainly provide useful information on this aspect. A computer program with che ability of varying che desorption parameters has Co be developed for curve simulations. 

Figures 3.9 and 3.10 show the temperature dependencies of Ti and NOE of the CH2 (rrr) of the same PMMA solution and the results (solid and broken curves) simulated by the second-order model-free treatment with p = 3 [17]. Here, the Arrhenius equation was assumed for the respective correlation times tj = tio exp(AEi/RT) and ta/ = ta,o exp(AEA,/RT). In this case the simulated results with p = 3 are also in good accord with the experimental results, indicating the validity of the model-free treatment. Similar analyses of the temperature dependencies of the Tj were successfully performed for the rubbery components of the solid polyesters with different methylene sequences [20, 21]. These results are also well analyzed by the second-order model-free treatment with p = 3. There are a large number of the publications of the temperature dependencies of Ti and NOE analyzed by different models of molecular motions for polymers in the dis-...

Calandra et al. [44] adapted Muller s model to potentiodynamic conditions. Mac Donald [45] corrected a typographical error found in the mathematical expressions in the article. Devilliers et al. [46] developed a general model for the formation of low-conductivity films, considering a process controlled by the solution resistance in the pores of the film. The authors simulated the potentiodynamic curves for the following particular cases constant film thickness (bidimensional growth), three-dimensional growth, and a decomposition/dissolution process coupled to the electrochemical reaction. The potentiodynamic curves simulated for constant thickness are identical to those obtained by Calandra et al. [44]. 

The four potential rate mechanisms were evaluated by calculating column-breakthrough curves for various parameter sets to obtain the most accurate correlation between observed column-breakthrough curves and calculated concentration data. The parameters pbf and pbs for the mixed side-pore and profile side-pore diffusion models were estimated from the 0.043 mmol/1 breakthrough curves. Simulations at other concentrations were made by changing only the solution concentration value in the Freundlich equation. Physical and chemical parameters common to all four models are listed in Table II. Results are for 0.096-, 0.043-, 0.01- and 0.0016-mmol/l columns. 

Figure 8. Typical poisoning deactivation curves Simulated experiments O, phosphorus and A, lead...

Fimre 2 Light-off curves for CO alone (Continuous curve) and CO plus a strongly adsorbed inert species (dotted curve). Simulation of an adiabatic monolith. 

Gs t) curves simulated at A = 0.5 and 1 for the Rouse chain model in other words, the shown step strain-simulated Gs t) curves are linear results. In Fig. 16.3, the strain independence of Gs(t) and for a five-bead... 

Fig. 5 Schematic of the BEM grid and geometry employed for microdisk approach curve simulations. (Reprinted with permission from Ref [78], Copyright 1999 by American Chemical Society.)...

Fig. 4 Hydrogenation of o-tert.butylphenol on palladium. Curves simulated with desorption model (eqs. 24-26).

---