Comparing with Experimental Data

Flexural modulus (GPa) for short glass fibers filled PP 

Rem flexural modulus = tensile modulus x (gyration radius)  

The model meets reasonnably well experimental data up to around 0.10 volume fraction and with a fiber ratio of around 20 

9 Tandon-Weng Expressions for Randomly Distributed Spherical Particles Numerical illustration 

---

Calculate 7ab of Problem 5 using the simple Girifalco-Good equation, assuming to be 1.0. How does this compare with experimental data ... 

Figure A2.3.16. Theoretical HNC osmotic coefTicients for a range of ion size parameters in the primitive model compared with experimental data for the osmotic coefficients of several 1-1 electrolytes at 25°C. The curves are labelled according to the assumed value of a+- = r+ + r-...

Figure A2.3.17 Theoretical (HNC) calculations of the osmotic coefficients for the square well model of an electrolyte compared with experimental data for aqueous solutions at 25°C. The parameters for this model are a = r (Pauling)+ r (Pauling), d = d = 0 and d as indicated in the figure.

Free-radical reactivity of thiazole has been calculated by semiempirical methods, and results free valence and localization energy) have been compared with experimental data. For mono- and dimethylthiazoles the radical localization energy of the unsubstituted position may be correlated with the logarithm of experimental reactivity (180, 200). The value of the slope shows that a Wheland-type complex is involved in the transition state. 

Fig. 12. Calculated reduced temperature, T, distributions for an epitaxial reactor cross section compared with experimental data (° ).

In Table 5 are summarized theoretical lower-excitation energies and corresponding intensities for nonalternant hydrocarbons for which experimental data are available. Theoretical values are in general agreement with experimental ones. The predicted excitation energies for heptalene (VII) are rather small as compared with experimental data. This may arise as a consequence of nonplanarity due to the steric repulsions between ortho-hydrogen atoms. 

In this work, a comprehensive kinetic model, suitable for simulation of inilticomponent aiulsion polymerization reactors, is presented A well-mixed, isothermal, batch reactor is considered with illustrative purposes. Typical model outputs are PSD, monomer conversion, multivariate distritution of the i lymer particles in terms of numtoer and type of contained active Chains, and pwlymer ccmposition. Model predictions are compared with experimental data for the ternary system acrylonitrile-styrene-methyl methacrylate. 

Using this reactor model, conversions as a fimction o residence time were modeled and compared with experimental data [10]. The model describes qualitatively the behavior of the experiment, showing at first near-constant behavior and then a more notable decrease in conversion with increasing residence time (due to decreasing specific interface). 

Once formulated, the model can be solved and the behaviour predicted hy the model compared with experimental data. Any differences in performance... 

In the previous section a ID discharge model was formulated and results were compared with experimental data. Although this discharge model is sophisticated, there are some disadvantages related to its low dimensionality. Therefore, this model is extended to a 2D discharge model, the extension being only in geometry. 

Concepts like electronegativity, inductive, resonance effects, etc. have been developed by the chemist to bring order into a wealth of experimental observations. They are of an empirical nature defying an unequivocal theoretical derivation. Any attempt to put these concepts onto a quantitative basis has to face up to this situation. Values calculated for these electronic effects must be compared with experimental data in... 

In practice, whilst (a) will lead to more accurate results, these results are usually far more cumbersome, particularly for more complex reactions, and far less easy to compare with experimental data. 

The models are compared with experimental data by comparison of theoretically and experimentally determined statistical properties of the surface width. The premise is that the surface width obeys a scaling relation,... 

Some typical results from their simulations are presented in Fig. 16 in which the yield XQ of the product Q from the slow reaction of a set of two competitive reactions in a fed batch reactor has been plotted vs. impeller speed for two micromixing models, viz. their own CSV model and Bourne s EDD model their simulation results are compared with experimental data from Bourne and Yu (1991). For the cases shown, the CSV model may perform better than Bourne s EDD model, in particular when A is fed near to the impeller where mixing is most intense. 

See introductory remarks in Section I.A.4 of Chapter 7. The IR vibration frequencies of compounds MH4 and MeMH3 were calculated ab initio for the metallic elements of group 14, including M = Sn, and compared with experimental data from various sources105. Many parameters pertaining to rotational and vibrational spectra of compounds... 

Similarly, differences for the binding affinity of AMP for the AMP binding site of wild-type FBPase vs. mutant FBPase were calculated and compared with experimental data derived from the ratio of the corresponding IC50s. The calculated results generated from the scan were compared with the experimentally-determined relative binding affinities and reported in our earlier communication.13... 

Alfrey-Price parameters, 7 617t reactivity ratio from Alfrey-Price scheme compared with experimental data, 7 618t... 

Chapter 17 - Vapor-liquid equilibrium (VLE) data are important for designing and modeling of process equipments. Since it is not always possible to carry out experiments at all possible temperatures and pressures, generally thermodynamic models based on equations on state are used for estimation of VLE. In this paper, an alternate tool, i.e. the artificial neural network technique has been applied for estimation of VLE for the binary systems viz. tert-butanol+2-ethyl-l-hexanol and n-butanol+2-ethyl-l-hexanol. The temperature range in which these models are valid is 353.2-458.2K at atmospheric pressure. The average absolute deviation for the temperature output was in range 2-3.3% and for the activity coefficient was less than 0.009%. The results were then compared with experimental data. 

Figure 5.4 The structure factor S(Q) determined using the method of Ashcroft and Lekener9 compared with experimental data gathered by Ottewill11 (points) using neutron scattering r is the distance between particle centres...

The relaxation function has been calculated and is compared with experimental data in Figure 5.16. The agreement between the model and the data is reasonable. The storage and loss moduli for a polystyrene latex have also been measured and compared to the model for the relaxation spectra. The data was gathered for a dispersion in 10 2M sodium chloride at a volume fraction of 0.35 is shown in Figure 5.20. 

Ab initio molecular orbital calculations have been carried out with the program GRAD-SCF. The results obtained for the >3d and 5V, structures are compared with experimental data. Calculated C—C and C—N bond distances are in good agreement, unlike the N—H lengths. The calculated geometry for NH2 groups is little different than that found experimentally. 

According to the equilibrium dispersive model and adsorption isotherm models the equilibrium data and isotherm model parameters can be calculated and compared with experimental data. It was found that frontal analysis is an effective technique for the study of multicomponent adsorption equilibria [92], As has been previously mentioned, pure pigments and dyes are generally not necessary, therefore, frontal analysis and preparative RP-HPLC techniques have not been frequently applied in their analysis. 

---