Physics – Condensed Matter
Scientific paper
1996-07-16
Physics
Condensed Matter
23 pages, 12 figures
Scientific paper
10.1016/S0039-6028(96)01148-X
We study surface effects in amorphous polymer systems by means of computer simulation. In the framework of molecular dynamics, we present two different methods to prepare such surfaces. {\em Free} surfaces are stabilized solely by van--der--Waals interactions whereas {\em confined} surfaces emerge in the presence of repelling plates. The two models are compared in various computer simulations. For free surfaces, we analyze the migration of end--monomers to the surface. The buildup of density and pressure profiles from zero to their bulk values depends on the surface preparation method. In the case of confined surfaces, we find density and pressure oszillations next to the repelling plates. We investigate the influence of surfaces on the coordination number, on the orientation of single bonds, and on polymer end--to--end vectors. Furthermore, different statistical methods to determine location and width of the surface region for systems of various chain lengths are discussed and applied. We introduce a ``height function'' and show that this method allows to determine average surface profiles only by scanning the outermost layer of monomers.
Hapke Thorsten
Heermann Dieter W.
Linke Andreas
Paetzold Gerald
No associations
LandOfFree
Modelling of amorphous polymer surfaces in computer simulation does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.
If you have personal experience with Modelling of amorphous polymer surfaces in computer simulation, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Modelling of amorphous polymer surfaces in computer simulation will most certainly appreciate the feedback.
Profile ID: LFWR-SCP-O-434619