Theoretical Traditions

On the other hand, the fact that alchemy was also situated in a long theoretical tradition meant that it was never solely an artisanal practice. 

There is value in the neurosciences, especially in the realms of behavioral and social cognition, in having a set of consistent theoretical paradigms that can be tested in the tradition of the physical sciences. Within the neurosciences, this theoretical tradition... 

Different theoretical traditions have identified different reasons for compliance (Olsen, 1992). Let us begin by considering the literature on corporate compliance. 

The prehistory of quantum chemistry has its beginnings in the 1910s with various attempts, both by physicists and chemists, to explain the nature of bonds within two essentially disparate theoretical traditions— physical chemistry and molecular... 

Figure 10.1. A theoretical traditional process for the production of a chemical product illustrating the complex and costly nature of processes designed without incorporating green chemistry.

Progress in the theoretical description of reaction rates in solution of course correlates strongly with that in other theoretical disciplines, in particular those which have profited most from the enonnous advances in computing power such as quantum chemistry and equilibrium as well as non-equilibrium statistical mechanics of liquid solutions where Monte Carlo and molecular dynamics simulations in many cases have taken on the traditional role of experunents, as they allow the detailed investigation of the influence of intra- and intemiolecular potential parameters on the microscopic dynamics not accessible to measurements in the laboratory. No attempt, however, will be made here to address these areas in more than a cursory way, and the interested reader is referred to the corresponding chapters of the encyclopedia. 

As a final point, it should again be emphasized that many of the quantities that are measured experimentally, such as relaxation rates, coherences and time-dependent spectral features, are complementary to the thennal rate constant. Their infomiation content in temis of the underlying microscopic interactions may only be indirectly related to the value of the rate constant. A better theoretical link is clearly needed between experimentally measured properties and the connnon set of microscopic interactions, if any, that also affect the more traditional solution phase chemical kinetics. 

Frisch M J, G W Trucks and J R Cheeseman 1996. Systematic Model Chemistries Based on Density Functional Theory Comparison with Traditional Models and with Experiment. Theoretical and Computational Chemistry (Recent Developments and Applications of Modem Density Functional Theory) 4 679-707. 

Alcohol Yield. With com containing 60% starch, distillers traditionally obtain 19—19.7 L (5.0—5.2 proof gaHons)/0.03 (bushel). Theoretical yields as Hters of absolute alcohol/100 kg of starch are... 

To describe the simple phenomena mentioned above, we would hke to have only transparent approximations as in the Poisson-Boltzmann theory for ionic systems or in the van der Waals theory for non-coulombic systems [14]. Certainly there are many ways to reach this goal. Here we show that a field-theoretic approach is well suited for that. Its advantage is to focus on some aspects of charged interfaces traditionally paid little attention for instance, the role of symmetry in the effective interaction between ions and the analysis of the profiles in terms of a transformation group, as is done in quantum field theory. 

A variety of theoretical methods have been developed which include some effects of electron correlation. Traditionally, such methods are referred to as post-SCF methods because they add correlation corrections to the basic Hartree-Fock model. As of this writing, there are many correlation methods available in Gaussian, including the following ... 

In the 1820s, another French engineer, Jean Victor Poncelet, working from Borda s theory, designed an undershot vertical wheel with curved blades. Water entered the wheel from below without impact by gently flotving up the curved blades. It then reversed itself, flowed back down the curved blades, and departed the wheel with no velocity relative to the wheel itself. Theoretically the wheel had an efficiency of 100 percent practically, it developed 60 percent to 80 percent, far higher than a traditional undershot wheel. 

Quantum mechanics is part of the reductionist tradition in modem science, and the general claim, often just made implicitly as in any branch of reduction, is that the highest ideal one can aspire to is to derive everything from the theoretical principles. The less experimental data one needs to appeal to, the less one is introducing measured parameters the purer the calculation and the closer it approaches to the ideal of Ockham s razor of being as economical as possible (Hoffman, Minkin, Carpenter, 1996).2... 

Theoretical models available in the literature consider the electron loss, the counter-ion diffusion, or the nucleation process as the rate-limiting steps they follow traditional electrochemical models and avoid any structural treatment of the electrode. Our approach relies on the electro-chemically stimulated conformational relaxation control of the process. Although these conformational movements179 are present at any moment of the oxidation process (as proved by the experimental determination of the volume change or the continuous movements of artificial muscles), in order to be able to quantify them, we need to isolate them from either the electrons transfers, the counter-ion diffusion, or the solvent interchange we need electrochemical experiments in which the kinetics are under conformational relaxation control. Once the electrochemistry of these structural effects is quantified, we can again include the other components of the electrochemical reaction to obtain a complete description of electrochemical oxidation. 

---