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SUMMARY:MOF-FF – A First Principles Parameterized Force Field for Porous
  Coordination Networks: Methods and Applications
DTSTART:20191126T150000
DTEND:20191126T163000
DTSTAMP:20260509T101042Z
UID:9ad5a1256c51e789c232de8cb97cd946165a4ee26822d0f7a04f58c8
CATEGORIES:Conferences - Seminars
DESCRIPTION:Prof. Rochus Schmid Computational Materials Chemistry group\, 
 Faculty of Chemistry and Biochemistry\, Ruhr-Universität Bochum\, Germany
 \nPorous coordination polymers (also known as MOFs) are a new and exciting
  class of porous materials because of their tunability and flexibility. Fo
 r the theoretical modeling on the other hand\, these advantages are a chal
 lenge. Because of the mere size of the systems and the need to sample conf
 igurational space\, a treatment by ab initio MD methods is computationally
  demanding and impossible for routine calculations. Force field models nee
 d to be sufficiently accurate to get the proper balance between entropic a
 nd energetic contributions. For the organic linker part such parameterizat
 ions exist\, but for the coordination environments a sufficiently accurate
  molecular mechanics parameterization is not straight forward. Over the ye
 ars our group has developed MOFFF for this purpose\, which is a first-prin
 ciples parameterized force field [1]. In the presentation I will discuss t
 he peculiarities of the force field and the evolutionary strategy paramete
 rization approach. Recently we have developed a hierarchical automated par
 ameter assignment (HAPA) scheme\, which retrieves parameters automatically
  from our MOF+ website (https://www.mofplus.org). I will also show a selec
 tion of recent application\, in particular concerning MOF structure predic
 tion and the simulation of the “breathing” phase transition of nanocry
 stallites\, where we observe interesting size effects [2].
LOCATION:Grande Dixence\, I13 009 https://plan.epfl.ch/?room==I13%20009
STATUS:CONFIRMED
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