Modified calculations

Aleksic et al. [47] estimated the hydrophobicity of miconazole and other antimycotic drugs by a planar chromatographic method. The retention behavior of the drugs have been determined by TLC by using the binary mobile phases acetone-n-hexane, methanol toluene, and methyl ethyl ketone toluene containing different amounts of organic modifier. Hydrophobicity was established from the linear relationships between the solute RM values and the concentration of organic modifier. Calculated values of RMO and CO were considered for application in quantitative structure activity relationship studies of the antimycotics. 

Note that the given formula for IIP is valid only for second row atoms. For third row atoms a modified calculation method to account for the effect of the core electrons should be used (Hall and Kier, 2001). The introduction of and IIP values led to the following generalization for simple and valence indices ... 

Table 7.3 Absolute Values of the Slopes of In k vs. Percentage of Organic Modifier, Calculated by Linear Regression, for Several PAHs Eluted with Hybrid Eluents of 0.15 M SDS-Alcohol and 0.02 M CTAB-Alcohol [17],...

The performances of LRP developed and ANN would be improved through the modified calculation methods and inclusion of additional input variables such as organic matter and soil water at certain special suction in addition to particle size distribution and bulk density. 

The second difference is that the realizable k-e model uses different source and sink terms in the transport equation for eddy dissipation. The resulting equation is considerably different from the one nsed for both the standard and RNG k-e models. The modified prediction of e, along with the modified calculation for p,t, makes this turbulence model snperior to the other k-e models for a number of applications. In particular, the model does better in predicting the spreading rate of round jets, such as those emitted from a rotating impeller blade. 

Figure 5 The oorrelativity between the measured results and the modified calculated AP...

The SQM procedure has been widely used in the interpretation of vibrational spectra. A further important role is the development of transferable scale factors which can be used to modify calculated force constants and so predict the vibrational spectrum a priori. 

Unfortunately, good binary data are often not available, and no model, including the modified UNIQUAC equation, is entirely adequate. Therefore, we require a calculation method which allows utilization of some ternary data in the parameter estimation such that the ternary system is well represented. A method toward that end is described in the next section. 

Subroutine MVOLM. MVOLM calculates the liquid molar volume at a given temperature using the modified Rackett equation... 

CALCULATE THE MODIFIED REDUCED DIPOLE TO BE USED IN CALCULATING THE FREE-POLAR CONTRIBUTION TO THE VIRIAL COEFFICIENT. 

If the problem is dominated by equipment with a single specification (i.e., a single material of construction, equipment type, and pressure rating), then the capital cost target can be calculated from Eq. (7.21) with the appropriate cost coefficients. However, if there is a mix of specifications, such as different streams requiring different materials of construction, then the approach must be modified. 

As discussed in Chapter III, the progression in adsoiptivities along a homologous series can be understood in terms of a constant increment of work of adsorption with each additional CH2 group. This is seen in self-assembling monolayers discussed in Section XI-IB. The film pressure r may be calculated from the adsorption isotherm by means of Eq. XI-7 as modified for adsorption from dilute solution ... 

As in tire case of themial conductivity, we see that the viscosity is independent of the density at low densities, and grows witli the square root of the gas temperature. This latter prediction is modified by a more systematic calculation based upon the Boltzmaim equation, but the independence of viscosity on density remains valid in the Boltzmaim equation approach as well. 

The transition probabilities obtained due to the above two modified beat-ments of single-surface calculations need to be compared with those riansition probabilities obtained by two surface calculations that confirms the validity of these former heatments. 

SymApps converts 2D structures From the ChemWindow drawing program into 3D representations with the help of a modified MM2 force field (see Section 7.2). Besides basic visualization tools such as display styles, perspective views, and light source adjustments, the module additionally provides calculations of bond lengths, angles, etc, Moreover, point groups and character tables can be determined. Animations of spinning movements and symmetry operations can also he created and saved as movie files (. avi). 

To become familar with the algorithm for charge calculation by partial equalization of orbital electronegativity (PEOE) and by a modified Hiickel Molecular Orbital method... 

In spite of the success of this method it was later felt that the calculation of the charge distribution in conjugated r-systems should be put on a less empirical basis. To achieve this, a modified Huckel Molecular Orbital (HMO) approach (Section 7.4) was developed. Again, the charge distribution in the r-skeleton is first calculated by the PEOE method. 

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