Advances of molecular modeling - Perspectives for soil research

Questions raised in soil science today become increasingly complex. Especially the role of soils as ecological buffer in local, regional and global element cycles demands deeper insights into the principal processes involved in adsorption and the related transport processes. Taking into account the large number of substances produced by industries, which potentially will come into contact during or after their use, experiments alone will not be practicable to gain the necessary information for characterization of their environmental behaviour. The quick development of computational chemistry due to the increase in computer power and availability of suitable theoretical methods make the application of these tools in soil science desirable. However, at present computational chemistry is not one of the standard tools in soil research institutions. This is partly due to the following fact: “Experimentalists and theoreticians as members of their own research speciality will have a natural tendency to be misjudged by others” (Randall T. Cygan, 2001). The present symposium aims at both theoretical chemists and practical soil scientists. It is intended to summarize advanced tools of theoretical chemistry suitable for applications in soil science and to provide concrete examples for their application. The focus will especially be on quantum chemistry methods (ab-initio Hartree-Fock; ab initio correlated methods, density functional methods and semi-empirical methods), Monte Carlo methods and molecular dynamics methods and their potential to describe macroscopic observations in soils or to contribute to their description.