Difference between revisions of "Hauptseminar Theorie und Simulation der weichen Materie WS 2014/2015/Atomistic simulation models: Polarizable versus classical force fields"

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{{Seminartopic
 
{{Seminartopic
|topic=Atomistic simulation models: Polarizable versus classical force fields
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|topic=Atomistic simulations using classical force fields: Polarizable versus non polarizable force fields
|speaker=
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|speaker= Jonas Weber
 
|date=
 
|date=
|tutor=
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|tutor= Christian Holm, Konrad Breitsprecher
 
}}
 
}}
  
 
== Contents ==
 
== Contents ==
*  
+
* Intro Ionic liquids
 +
* Intro classical force fields (FF)
 +
* What type of polarizable FF exists (Drude vs. point-dipole)
 +
* How to parametrize  FFs (polarizable and non-polarizable)
 +
* Input from ab-initio QM
 +
* Influence of polarizability on structure and dynamics on ILs
 +
* Mean-field model of Leontyev et al.
 +
* charge scaling as a polarization effect
 +
* Transferability of FFs
  
 
== Literature ==
 
== Literature ==
 
+
<bibentry>
*
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dommert12a,dommert13b,dommert14a,schroeder10b,leontyev09a,lamoureux03a,anisimov05a
 +
</bibentry>

Latest revision as of 14:37, 14 January 2015

"{{{number}}}" is not a number.
Date
Topic
Atomistic simulations using classical force fields: Polarizable versus non polarizable force fields
Speaker
Jonas Weber
Tutor
Christian Holm, Konrad Breitsprecher

Contents

  • Intro Ionic liquids
  • Intro classical force fields (FF)
  • What type of polarizable FF exists (Drude vs. point-dipole)
  • How to parametrize FFs (polarizable and non-polarizable)
  • Input from ab-initio QM
  • Influence of polarizability on structure and dynamics on ILs
  • Mean-field model of Leontyev et al.
  • charge scaling as a polarization effect
  • Transferability of FFs

Literature