Difference between revisions of "Hauptseminar Moderne Simulationsmethoden WS 2009/Fortgeschrittene Molekulardynamik I"

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{{Seminartopic
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|date=20010-01-07
topic=Fortgeschrittene Molekulardynamik I: Wie man die freie Energie berechnet
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|topic=Fortgeschrittene Molekulardynamik I: Wie man die freie Energie berechnet
speaker=
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|speaker=Andreas Irmler
tutor=[[Shervin Rafatnia]]
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|tutor=Shervin Rafatnia
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}}
{{Seminartopic}}
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{{Download|Vortrag.pdf|Vortrag}}
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{{Download|Freie_Energie_Ausarbeitung.pdf|Ausarbeitung}}
  
 
== Literatur ==
 
== Literatur ==
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:::'''''Chapter 7'''''
 
:::'''''Chapter 7'''''
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peter97a
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== Kurz zum Inhalt ==
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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.
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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".
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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 ==
 
== Gliederungsvorschlag ==
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# Einleitung
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# Thermodynamische Integration
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# Widom's Teilcheneinsetzungsmethode
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# Histogramm-Methoden
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[[Category:Hauptseminar WS2009]]

Latest revision as of 11:03, 31 January 2012

Datum
20010-01-07
Thema
Fortgeschrittene Molekulardynamik I: Wie man die freie Energie berechnet
Vortragender
Andreas Irmler
Betreuer
Shervin Rafatnia

application_pdf.pngVortrag (500 KB)Info circle.png

application_pdf.pngAusarbeitung (267 KB)Info circle.png

Literatur

Chapter 7


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. Histogramm-Methoden