Energy yield calculations

The simplest way to calculate the energy yield is to multiply the thermodynamic drive by the mass of the limiting reactant, the reactant that will be first exhausted from the fluid as the reaction proceeds. Figure 22.8 shows energy yields calculated in this way, for the various metabolisms considered. An energy yield calculated in this manner is approximate, since the reaction s thermodynamic drive does not... 

Figure 3.5. Dependence of energy yield versus planetary mill power. a - kinetic data for the reaction BaC0j+W03=BaW04+C02 at different frequencies, s" l-12.6 2-ll.03 3-l0.1 4-9.2 5- 9.0 6-8.9. b - energy yield calculated on the basis of semi-transformation time (X0 5).

There was less agreement between calculated and experimental energy values. The use of 6-3IG, the best procedure in energy calculations of three-membered rings, yielded a value too low by more than 40 kJ moF in the case of diazirine bond separation energy was calculated as -45 kJ moF the experimental value is +0.4 kJ moF . Vibrational correction and extrapolation to 0 K would reduce this difference by several kJ moF . 

TNT equivalency should be applied to the quantity of fuel calculated with the above equations. For planning purposes, Brasie (1976) recommends the use of TNT equivalencies of 2%, 5%, and 10% (based on energy) in calculations to determine the sensitivity of geometry to the yield. 

In this chapter we will consider the following as examples of radiation chemical applications (1) dosimetry, (2) industrial synthesis and processing, (3) irradiation of food, waste, and medical equipment, and (4) low-energy ion interaction with matter. Dosimetry is of fundamental importance for yield calculations and also for personnel exposure. Industrial processing would include... 

Schmitz et al. <2001JP090> developed two group increment schemes for converting HF/6-31G(d) and B3LYP/6-31G(d) calculated energies of aliphatic amines to estimations of heats of formation. Application to the pyrrolizidine yielded calculated values of —1.09 (HF) and —1.02 (B3LYP) instead of — 0.93 kcal mob1 (experimental). 

Calculation of many trajectories at different impact parameters for each given incident energy yields the energy-dependent deflection function and energy loss, which can then, through equation (1), be used to calculate the stopping cross section. 

Electron correlation is inherently a multi-electron phenomenon, and we believe that the retention of explicit two-electron information in the Wigner intracule lends itself to its description (i). It has been well established that electron correlation is related to the inter-electronic distance, but it has also been suggested (4) that the relative momentum of two electrons should be considered which led us to suggest that the Hartree-Fock (HF) Wigner intracule contains information which can yield the electron correlation energy. The calculation of this correlation energy, like HF, formally scales as N. ... 

The energy yield from glycolysis for the anaerobic decomposition of glucose to 2 mol of lactic acid may be calculated as follows ... 

A fruitful approach to the problem of intermolecular interaction is perturbation theory. The wavefunctions of the two separate interacting molecules are perturbed when the overlap is nonzero, and standard treatment [49] yields separate contributions to the interaction energy, namely the Coulombic, polarization, dispersion, and repulsion terms. Basis-set superposition is no longer a problem because these energies are calculated directly from the perturbed wavefunction and not by difference between dimers and monomers. The separation into intuitive contributions is a special bonus, because these terms can be correlated with intuitive molecular... 

Y. C. Han, B. C. Shepler, J. M. Bowman. Quasiclassical trajectory calculations of the dissociation dynamics of CH(3)CHO at high energy yield many products, /. Phys. Chem. Lett., 2 1715-1719 (2011). 

We saw in Chapter 14 that the energy yield from the production of two molecules of pyruvate from one molecule of glucose in glycolysis is 2 ATP and 2 NADH. In oxidative phosphorylation (Chapter 19), passage of two electrons from NADH to 02 drives the formation of about 2.5 ATP, and passage of two electrons from FADH2 to 02 yields about 1.5 ATP. This stoichiometry allows us to calculate the overall yield of ATP from the complete... 

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