Statistiscal Thermodynamics (PCC-50803)

To date, the role of theory and molecular modelling is to support experimental observations, to assist the interpretation of observed phenomena and to unravel regularities. With the increase of computer power we now witness a gradual gain in precision and predictive power of theory and modelling. This explains the growth of the influence of molecularly realistic modelling in product developments in recent years.

It is not unthinkable that in the near future modelling will take the lead in the scientific process and experiments are performed just to calibrate or validate the computations. The discipline of molecular life sciences will undoubtedly change due to these developments.

Considering these trends, one may wonder how it is possible to extract experimental observables from a specified molecular model. Indeed, this step is far from trivial, because there exists a huge gap between the molecular world of interacting molecules and features seen on the macroscopic scale.

The equation for entropy engraved on Boltzmann's thombstone, Vienna
The equation for entropy engraved on Boltzmann's thombstone, Vienna
It is the discipline of statistical thermodynamics that focuses exactly on these issues. Based on a couple of postulates we will be able to compute partition functions, from which a large array of observables can be extracted. We will focus on this machinery, which can be illustrated without the need to get involved in massive computations. To implement this machinery for realistic problems is extremely complicated and typically some approximations are needed. Only with computer simulations we can avoid these approximations. A thorough understanding of these aspects will help you to find your way in the research activities of tomorrow.