*** Polymer Brush Friction in Cylindrical Geometries ***

Authors: Karel J. van der Weg, Guido C. Ritsema van Eck, Sissi de Beer
Material Science and Technology of Polymers, Chemical Engineering Department, University of Twente

Correspondence: s.j.a.debeer@utwente.nl; Tel +31-53-489-3170

Publication: 

This dataset contains models used in simulation experiments during a polymer brush friction experiment.
These files are positional data files for the atoms in the simulation. 
The simulation is performed using LAMMPS modeling software, for which the example input files are also included.
With these files the reader can rerun our experiments. Data analysis is still left to the reader.

Included there are 3 different kind of extended polymer brush models 
 
1) Polymer Brushes grafted on a square plate for grafting density 0.085 and 0.170 sigma^{-2}.

2) Single cylinder models with polymer brushes grafted either on the outside or inside of the cylinder

3) Double walled cylinder models with polymer brushes grafted on the outside of the inner cylinder and the inside of the outer cylinder.

System information: 

Rin[σ]	Rout[σ]	D[σ]	αg[σ−2]
2.32	17.76	15.44	0.085
5.40	20.84	15.44	0.085
20.07	35.51	15.44	0.085
50.18	65.62	15.44	0.085
2.18	17.47	15.29	0.170
5.46	20.75	15.29	0.170
20.20	35.49	15.29	0.170
50.22	65.51	15.29	0.170

The data is devided by grafting density. 
Furthermore each file is indicated with the radius of the corrosponding inner cylinder.
Thus full_model_extended_r2.pos would be the position file for LAMMPS that corrosponds to a double walled cylinder,
where the inner cylinder is of radius 2.32 for rho = 0.085 and 2.18 for rho = 0.170 (see table).

The in.brush_sim files are the arguments of the simulation you provide to LAMMPS.
For more information on each argument see the LAMMPS manual: https://lammps.sandia.gov/doc/Manual.html