Physics appropriation

Comparing the potentials across each row, we can test the idea of additivity of ortAo-substituent effects for 2-fluoro, 6-chloro, and then 2-fluoro-6-chloro substitution. The definition of a = 0 changes across each row to permit easy visual addition of the potentials in the physically appropriate manner to assess the degree of additivity of ort/io-chlorine and ort/io-fluorine substituent effects. For o-fluorotoluene and 2-fluoro-6-chlorotoluene, a = 0 denotes the (minimum-energy) pseudo-trans conformation for o-chlorotoluene, a=0 denotes the pseudo-cis conformation. The notion of additivity has considerable merit in all three electronic states. 

The increasing availability of electron energy calculations for lattice stabilities has produced alternative values for enthalpy differences between allotropes at 0 K which do not rely on the various TC assumptions and extrapolations. Such calculations can also provide values for other properties such as the Debye temperature for metastable structures, and this in turn may allow the development of more physically appropriate non-linear models to describe low-temperature Gibbs energy curves. 

The development of a force field suitable for the polypeptide chain involves several steps. First, as we will see below, it is necessary to select a physically appropriate form for the potential, V, both for the intramolecular, Vintra, and the intermolecular, Vimer, parts. Second, we need a formalism for producing an acceptable set of force constants from the observed data this is usually done by a least-squares procedure. Third, the molecules used, and their sequence, in the refinement process... 

Non-0-SoIutions. A number of data have been published for the intrinsic complex modulus of flexible polymers in good solvents. Tanaka, Sakanishi and coworkers studied the system of PIB in cyclohexane (2,92,98), polymethyl methacrylate (PMMA) in chloroform (2,9/), PMS in benzene and in toluene (94,99) and a few copolymers of styrene-butadiene in toluene and in cyclohexane (100). Schrag, Ferry et al. reported the results on PS in a-chloronaphthalene and in a chlorinated diphenyl (3), polybutadiene (PBD) in a-chloronaphthalene and in Decalin (101) and PMS in Decalin and in a-chloronaphthalene (102). In all these cases, the frequency dependence of the intrinsic complex modulus is qualitatively described as more Rouse-like as compared with the results for -solutions. Apart from the physical appropriateness, any of the three versions of the Zimm theory can be applied to the experimental results the original Zimm integrodifferential equation... 

The relative success of these crude simulations indicate that simple models using empirical parameters may be able to correctly represent globular protein structure. A correctly parameterized simplified force field should make reasonable, physically appropriate assumptions and should have a global energy minimum corresponding to the native structures of proteins. Initial parameters could be taken from Brookhaven Protein Data Bank averages and be further refined using, e.g., consistent force field (CFF) methods." " ... 

From a computational point of view, one is free to approach a spectrum from either a physically appropriate or a grossly inappropriate Hund s case. Each Hund s case comes equipped with a complete set of basis states. The accuracy with which the details in a spectrum are reproduced is not affected by the choice of Hund s case. However, the amount of labor, both by the experimentalist and the experimentalist s computer, is often profoundly affected by this choice. 

The molecule also chooses the physically appropriate basis set. Sometimes the molecule suggests to the experimentalist one basis set to describe an exper-imentally-realizable pluck and a different basis set to describe the post-pluck dynamics. No matter what basis set the molecule chooses, there always will be some pairs of basis states connected by an off-diagonal matrix element of H(b larger than their difference in zero-order energies. Under such circumstances, nondegenerate perturbation theory fails and a quasi-degenerate block of the Heff... 

The representation of the delayed neutron source used here is general, but is particularly advantageous for the treatment of homogeneous or liquid fuel reactors. In these two reactor types, the delayed neutron source moves with the fuel and cannot therefore be represented as the simple sum of exponentials which is physically appropriate when the source consists of stationary, radioactively decaying fission fragments. 

The diffusion coeffidents D and permeability coeffident P are two independent transport coeffidents and the agreement achieved between (xjmputed and experimental data indicates [75] that we are dealing with a physically appropriate model of solute motion. 

The definition of heat flow (15.4.10) leads to a physically appropriate interpretation of the processes that change the internal energy and the... 

If the Dispersion model cannot be used, or is not physically appropriate, the external-age distribution function E f) must be measured using tracer response techniques. Once E i) is available, the macrofluid model can be used to establish bounds on reactor performance. Moreover, the shape of the external-age distribution function can suggest various compartment models, including the CSTRs-in-series model, which can be used to explore reactor performance. 

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