Basis of the calculation

It is good practice to show on the flow-sheet the basis used for the flow-sheet calculations. This would include the operating hours per year the reaction and physical yields and the datum temperature used for energy balances. It is also helpful to include a list of the principal assumptions used in the calculations. This alerts the user to any limitations that may have to be placed on the flow-sheet information. 

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Use Eq. (4.14), the results in Fig. 4.5, and the data in Table 4.1 to estimate a value for 7 for polyethylene. Figure 4.10 shows the unit cell of polyethylene Fig. 4.10b shows the equivalent of two chains emerging from an area 0.740 by 0.493 nm. On the basis of the calculated value of 7 and the characteristics of the unit cell, estimate the free energy of the fold surface per mole of repeat units. 

With given contaminant source and sink schedules and outdoor concentrations, concentration evolutions over time can be determined for the individual zones on the basis of the calculated airflow rate values per time step. Further postprocessing allows the determination of accumulated values such as air change rate or concentration histograms (see the later example) or inhaled dose values. 

The main conclusion which can be drawn from the results presented above is that dimerization of particles in a Lennard-Jones fluid leads to a stronger depletion of the proflles close to the wall, compared to a nonassociating fluid. On the basis of the calculations performed so far, it is difficult to conclude whether the second-order theory provides a correct description of the drying transition. An unequivocal solution of this problem would require massive calculations, including computer simulations. Also, it would be necessary to obtain an accurate equation of state for the bulk fluid. These problems are the subject of our studies at present. 

The basis of the calculation is operation for 1 hour. Necessary data are presented in Table 9.1. The energy balance is based on first law of thermodynamics ... 

Analogous DSP treatments, but with differences with regard to the basis of the calculations, were proposed by Charton (1981) and by Swain s group (Swain and Lupton, 1968 Swain et al., 1983). The potential significance of polarizability effects resulted in a triple substituent parameter treatment (Taft, 1983). A slightly different... 

Wavenumbers scaled by optimized factors. Intensities for Raman active modes classified by the present authors on the basis of the calculated values. The intensities of two IR active vibrations were calculated to be equal (Ra) = Raman active, (IR) = infrared active [181]... 

To calculate the enthalpy of liquid or gas at temperature T and pressure P, the enthalpy departure function (Equation 4.78) is evaluated from an equation of state2. The ideal gas enthalpy is calculated at temperature T from Equation 4.81. The enthalpy departure is then added to the ideal gas enthalpy to obtain the required enthalpy. Note that the enthalpy departure function calculated from Equation 4.78 will have a negative value. This is illustrated in Figure 4.9. The calculations are complex and usually carried out using physical property or simulation software packages. However, it is important to understand the basis of the calculations and their limitations. 

Hence the authors concluded that bipolarons are the major current carriers on the basis of the calculation showing them to be 0.49 eV more stable than two polarons, with polarons combining where possible to give bipolarons. This paper dominated the interpretation of experiments on polypyrrole for several years until in situ techniques became routinely applied,... 

On the basis of the calculations presented here, especially considering the relative stability of the reactant and product complexes, it is clear that the form of activated cisplatin that partakes in subsequent reactions will be highly dependent on the composition of the environment in which it acts this explains, to some extent, the disparate conclusions of the experimental work [53, 54]. 

Attempts to liberate l-methyl-l-aza-2,3-cyclohexadiene (329) from 3-bromo-l-methyl-l,2,5,6-tetrahydropyridine (326) by KOtBu in the presence of [18]crown-6 and furan or styrene did not lead to products that could have been ascribed to the intermediacy of 329 (Scheme 6.70) [156], Even if there is no doubt as to the allene nature of 329 on the basis of the calculations on the isopyridine 179 and 3d2-lH-quinoline (257), it is conceivable that the zwitterion 329-Za is only a few kcal mol-1 less stable than 329. This relationship could foster the reactivity of 329 towards the tert-butoxide ion to an extent that cycloadditions to activated alkenes would be too slow to compete. On the other hand, the ultimate product of the trapping of 329 by KOtBu could have been an N,0-acetal or a vinylogous N,0-acetal, which might not have survived the workup (see, for example, the sensitivity of the N,0-acetal 262 [14], Scheme 6.57). 

If is frequently necessary to calculate evapotranspiration on the basis of climate and land use data. On the basis of the calculation of potential evapotranspiration, various procedures have been proposed with the aim of calculating actual evapotranspiration. There are a number of methods [68, 69]. 

The payments received are calculated on the basis of the calculation model shown in the marketing section. They comprise revenues from consulting and project implementation both for the SME and large-scale company segment (Fig. 36). 

From the vertical distributions of various components, the mineralized carbon (Miner. C) and nitrogen (Miner. N) at various depths were calculated. On the basis of the calculated values, the ratio of Miner. C/Miner. N in a vertical water column of Lake Kizaki-ko was estimated to be 2.83, which is considerably smaller than that of plankton. 

Several formulas have been proposed for calculating the amount of mineral matter originally in the coal using data from ashing techniques as the basis of the calculations. Of these formulas, two have survived and have been used regularly to assess the proportion of mineral matter in coal the Parr formula and the... 

At its simplest, molecular orbital theory considers the symmetry properties of all of the atomic orbitals of all of the component atoms of a molecule. The basis of the calculation is to combine the (approximate) energies and wave-functions of the appropriate atomic orbitals to obtain the best possible approximations for the energies and wave-functions of... 

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