Simulation Approaches to Ionic Solvation

COMPUTER-SIMULATION APPROACHES TO IONIC SOLVATION 2.17.1. General 

For about 95% of the history of modern science, since Bacon s work in the seventeenth century, the general idea of how to explain natural phenomena consisted of a clear course collection of the facts, systemization of them into empirical laws, the invention of a number of alternative and competing intuitive models by which the facts could be qualitatively understood, and, finally, mathematical expression of the more qualitatively successful models to obtain sometimes more and sometimes less numerical agreement with the experimental values. The models that matched best were judged to describe a particular phenomenon better than the other models. 

Until the 1960s, one of the difficulties in this approach was the lengthy nature of the calculations involved. Using only mechanical calculators, adequate numerical expression of a model s prediction would often have taken an impractical time. 

Computational chemistry can be applied to all parts of chemistry, for example, to the design of corrosion inhibitors that are not toxic to marine life. In this section, a 

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