On free energy calculations using fluctuation theorems of work [Elektronische Ressource] / Aljoscha M. Hahn. Betreuer: Andreas Engel

On Free Energy Calculationsusing Fluctuation Theorems of WorkDoctoral Thesis by Aljoscha M. HahnVon der Fakultät für Mathematik und Naturwissenschaften der CARL VON OSSIETZKY UNIVERSITÄT OLDENBURG zur Erlangung des Grades und Titels eines Doctor rerum naturalium (Dr. rer. nat.) angenommene Dissertation von Herrn Aljoscha Maria Hahn, geboren am 20. Februar 1977 in Hagios Antonios (Kreta).Gutachter: Prof. Dr. Andreas EngelZweitgutachter: Prof. Dr. Holger StarkTag der Disputation: 15. Oktober 2010SummaryFree energy determination of thermodynamic systems which are analytical intractable isan intensively studied problem since at least 80 years. The basic methods are commonlytraced back to the works of John Kirkwood in the 1930s and Robert Zwanzig in the1950s, who developed the widely known thermodynamic integration and thermodynamicperturbation theory. Originally aiming analytic calculations of thermodynamic proper-ties with perturbative methods, the full power of their methods was only revealed inconjunction with modern computer capabilities and Monte Carlo simulation techniques.In this alliance they allow for effective, nonperturbative treatment of model systems withhighcomplexity, in specificcalculationsoffreeenergydifferences between thermodynamicstates.The recently established nonequilibrium work theorems, found by Christopher Jarzyn-ski and Gavin Crooks in the late 1990s, revived traditional free energy methods in aquite unexpected form.