Conclusion

The main aim of this article is to show how, from properties estimated at the quantum level, it is possible to determine macroscopic observables. Indeed, these two poles are apparently quite far apart. The properties of materials are linked to their molecular architecture. A carefully chosen methodology enables phenomenological parameters to be determined via properties estimated from the electronic structure of molecules. This has the advantage of eliminating, or at least reducing, the experimental parameters required in purely macroscopic approaches such as equations of state.

The key is to determine reliable critical parameters for pure bodies and mixtures, by applying the appropriate rules, without having to resort systematically to tabulated values, which are often fragmentary or even fraught with significant errors. These critical quantities depend on the...