Difference between revisions of "Hauptseminar Moderne Simulationsmethoden WS 2009/Fortgeschrittene Molekulardynamik I"
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| − | date= | + | |date=20010-01-07 |
| − | topic=Fortgeschrittene Molekulardynamik I: Wie man die freie Energie berechnet | + | |topic=Fortgeschrittene Molekulardynamik I: Wie man die freie Energie berechnet |
| − | speaker= | + | |speaker=Andreas Irmler |
| − | tutor= | + | |tutor=Shervin Rafatnia |
| − | + | }} | |
| − | {{ | + | |
| + | {{Download|Vortrag.pdf|Vortrag}} | ||
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| + | {{Download|Freie_Energie_Ausarbeitung.pdf|Ausarbeitung}} | ||
== Literatur == | == Literatur == | ||
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</bibentry> | </bibentry> | ||
:::'''''Chapter 7''''' | :::'''''Chapter 7''''' | ||
| + | <bibentry pdflink="yes" write="yes"> | ||
| + | peter97a | ||
| + | </bibentry> | ||
| + | == 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 | ||
| + | # Histogramm-Methoden | ||
| − | + | [[Category:Hauptseminar WS2009]] | |
Latest revision as of 12:03, 31 January 2012
- "{{{number}}}" is not a number.
- Date
- 20010-01-07
- Topic
- Fortgeschrittene Molekulardynamik I: Wie man die freie Energie berechnet
- Speaker
- Andreas Irmler
- Tutor
- Shervin Rafatnia
Vortrag (500 KB)
Ausarbeitung (267 KB)
Literatur
-
Daan Frenkel, Berend Smit.
Understanding Molecular Simulation: From Algorithms to Applications.
Part of Computational Science, volume 1. Edition 2.
Academic Press, San Diego, 2002. ISBN: 978-0-12-267351-1.
[DOI]
- Chapter 7
-
David A. Kofke Peter, 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
- Histogramm-Methoden