Difference between revisions of "Hauptseminar Moderne Simulationsmethoden WS 2009/Fortgeschrittene Molekulardynamik I"
Line 12:  Line 12:  
</bibentry>  </bibentry>  
:::'''''Chapter 7'''''  :::'''''Chapter 7'''''  
−  
−  
* '''D. A. Kofke and P. T. Cummings.'''  * '''D. A. Kofke and P. T. Cummings.'''  
−  :::"Quantitative comparison and optimization of methods for evaluating the chemical potential by molecular simulation."  +  :::"Quantitative comparison and optimization of methods for evaluating the chemical potential by molecular simulation." 
:::''Mol. Phys.'', 92:973996, '''1997'''.  :::''Mol. Phys.'', 92:973996, '''1997'''.  
Revision as of 11:49, 23 July 2009
<setdata> date=t.b.a. topic=Fortgeschrittene Molekulardynamik I: Wie man die freie Energie berechnet speaker= tutor=Shervin Rafatnia </setdata>
 "{{{number}}}" is not a number.
 Date
 {{{date}}}"{{{date}}}" contains an extrinsic dash or other characters that are invalid for a date interpretation.
 Topic
 {{{topic}}}
 Speaker
 {{{speaker}}}
Literatur

Daan Frenkel and Berend Smit.
"Understanding Molecular Simulation".
Academic Press, San Diego, 2002.
[DOI]
 Chapter 7
 D. A. Kofke and P. T. Cummings.
 "Quantitative comparison and optimization of methods for evaluating the chemical potential by molecular simulation."
 Mol. Phys., 92:973996, 1997.
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
 1. Einleitung
 2. Thermodynamische Integration
 3. Widom's Teilcheneinsetzungsmethode
 4. HistogrammMethoden