G° calculation

Bartell and Flu [19] were able to determine the adhesion tension, that is, ysv -7SL. for the water-silica interface to be 82.8 ergs/cm at 20°C and its temperature change to be -0.173 erg cm K . The heat of immersion of the silica sample in water was 15.9 cal/g. Calculate the surface area of the sample in square centimeters per gram. 

Harkins and Jura [21] found that a sample of Ti02 having a thick adsorbed layer of water on it gave a heat of inunersion in water of 0.600 cal/g. Calculate the specific surface area of the Ti02 in square centimeters per gram. 

The table convincingly demonstrates how the unsuspected presence of micropores can lead to an erroneous value of the specific surface calculated from a Type II isotherm by application of the standard BET procedure. According to the foregoing analysis, the external specific surface of the solid is 114m g" the micropore volume (from the vertical separation of isotherms A and E) is 105 mm g but since the average pore width is not precisely known, the area of the micropore walls cannot be calculated. Thus the BET figure of 360m g calculated from isotherm E represents merely an apparent and not a true surface area. 

Here, since the measurements were done in an integral reactor, calculation must start with the Conversion vs. Temperature function. For an example see Appendix G. Calculation of kinetic constants starts with listed conversion values as vX and corresponding temperatures as vT in array forms. The Vectorize operator of Mathcad 6 tells the program to use the operators and functions with their scalar meanings, element by element. This way, operations that are usually illegal with vectors can be executed and a new vector formed. The v in these expressions indicates a vector. 

SCF + MBPT + ZPE calculations [92THE(277)313] and MP2/6-31+G calculations [97JPC(B)9199] of the three possible dimers (oxo-oxo, oxo-hydroxy, and hydroxy-hydroxy). 

MP2/6-31-l-G calculations in the gas phase indicate that 2//-1,2,3-triazole is about -5 kcal/mol more stable than the H isomer [92JOC3698]. The energy differences between 1-hydroxy-l,2,3-triazole 56a and its 2H (56b) and 3// (56c) tautomers were investigated up to the MP4(SDTQ)/6-31 - -G level. The 1 -hydroxy form 56a is the preferred tautomer in the gas phase, but owing to the strong polarity of the V-oxide 3// tautomer 56c, this is the most stable structure in solution (Scheme 37) [92JOC3698]. 

Consider the electrolysis of CuCl2 to form Cu(s) and Cl2(g). Calculate the minimum voltage required to carry out this reaction at standard conditions. If a voltage of 1.50 V is actually used, how many kilojoules of electrical energy are consumed in producing 2.00 g of Cu ... 

Values of G calculated from this relation are given in Table 4.2 and plotted in Figure 4.10. 

G Value of G calculated ignoring changes in kinetic energy kg/s MT 1... 

The U S. photovoltaics industry serves more than 100 different countries. Major competition comes from Japan and, to a limited extent, from Europe. U.S. firms have a dominant position in the power module market (devices with photovoltaic areas greater than 0.5 m ) while Japanese firms have dominated the consumer market for small-photovoltaic goods (e.g., calculators, watches, and radios). 

Caron, G Ermondi, G. Calculating virmal log P in the alkane/water system (logPait) and its derived parameters AlogP/i ait and logDJ. /. Med. Chem. 2005, 48, 3269-3279. 

Another major influence on the direction of cyclization is the presence of substituents. Attack at a less hindered position is favored by both steric effects and the stabilizing effect that most substituents have on a radical center. These have been examined by DFT (UB3LYP/6-31+G ) calculations, and the results for 5-hexenyl radicals are shown in Figure 10.14. For the unsubstituted system, the 5-exo chair TS is favored over the 6-endo chair by 2.7kcal/mol. A 5-methyl substituent disfavors the 5-exo relative to the 6-endo mode by 0.7kcal/mol, whereas a 6-methyl substituent increases the preference for the 5-exo TS to 3.3 kcal/mol.322... 

Doldert,J, G. Calculation of a Mesogenic Index with Emphasis Upon LC-Pofyimides. Vol, 141, pp. 189-245. 

Treatment of this polymer with TMSI under the same conditions employed for the reaction with S-b-tBM resulted in a quantitative production of MM-b-MA. The t-butyl signal in the NMR spectrum is now gone (Figure 3b), and the carbonyl band in the IR spectrum is further broadened and shifted to 1717 cm (Figure 4b). Titration for MA resulted in 0.583 meq COOH/g, in accord with the value of 0.56 meq/g calculated based on the amount of tBM present in the NMR spectrum. Conversion to the potassium methacrylate copolymer was straightforward. IR analysis of the product shows the carboxylate band at 1552 cm-1, and the ester band at 1729 cm-1 (Figure 4c). Assay for potassium (ICP) confirmed that the neutralization was quantitative. 

Downing, D.G. Calculating Minimum Cost Ion-Exchange Units, Chemical Engineering, Dec. 6, 1965, p. 170. 

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