Hauptseminar Moderne Simulationsmethoden WS 2009/Fortgeschrittene Molekulardynamik I
 Datum
 200100107
 Thema
 Fortgeschrittene Molekulardynamik I: Wie man die freie Energie berechnet
 Vortragender
 Andreas Irmler
 Betreuer
 Shervin Rafatnia
Vortrag (500 KB)
Ausarbeitung (267 KB)
Literatur

Daan Frenkel and Berend Smit.
"Understanding Molecular Simulation".
Academic Press, San Diego, 2002.
[DOI]
 Chapter 7

David A. Kofke Peter and T. Cummings.
"Quantitative comparison and optimization of methods for evaluating the chemical potential by molecular simulation".
Molecular Physics: An International Journal at the Interface Between Chemistry and Physics 92(6)(973–996), 1997.
[URL]
Kurz zum Inhalt
The aim of this seminar would be to give a short introduction to free energy and to discuss some methods of calculating this energy in a MC or MD simulation.
In thermodynamics, the term free energy refers to the amount of work that can be extracted from a system. It is a subtraction of the entropy of a system multiplied by a reference temperature (giving the "unusable energy") from the total energy, yielding a thermodynamic state function which represents the "useful energy".
Free energy governs thermodynamic processes; all systems minimize their free energy to reach equilibrium. Therefore, calculating the free energy of a system is of great importance. But doing so in a simulation is not always easy. There are different methods to calculate the free energy of a system in MD or MC simulations. One can mention the thermodynamic integration method, the particle insertion method, overlapping distribution method, umbrella sampling and a few others.
Gliederungsvorschlag
 Einleitung
 Thermodynamische Integration
 Widom's Teilcheneinsetzungsmethode
 HistogrammMethoden