[lammps-users] Constructing entangled amorphous polymer structure

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1

Dear Steven:

I want to construct an entangled amorphous structure of polymer. I read your paper (Equilibration of long chain polymer melts in computer simulations, JOURNAL OF CHEMICAL PHYSICS, 2003, 119, 12718), which made some important modifications on the method for preparing melt conformation. I know some part of the method have been realized in LAMMPS, such as double-bridging ?CMD hybrid algorithm. But I am wondering whether the process to introduce excluded volume, namely pre-packing of phantom chains and slow push-off, has been implemented in LAMMPS or not. I really appreciate your help.

Thanks and best wishes,

Fangli

Dr. Fangli Duan
Visiting Research Scholar
Department of Materials Science and Engineering
University of Florida
Email: flduan@…1447…
Phone: 352-392-6609

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The double-bridging MC is fix bond/swap in LAMMPS. The push-off
is pair soft. I don't recall the phantom chain idea you mention.

Steve

2009/8/25 Fangli Duan <[email protected]...>:

3

Fangli is talking about the Monte Carlo prepacking, which I think was written by Rolf Auhl - right? It was never in standard LAMMPS; as I understand that was strictly a Kremer group thing. However, Fangli, you might want to check recent papers by J-L Barrat and (I think) Marcus Muller on prepacking-like chain growth algorithms, if you want something (potentially) even faster than DBH.

Best,
Rob

2009/8/25 Fangli Duan <flduan@…12…1447…>