***Friends, foes, and favorites: Relative Interactions Determine How Polymer Brushes Absorb Vapors of Binary Solvents***
Authors: Leon A. Smook, Guido C. Ritsema van Eck, Sissi de Beer
Sustainable Polymer Chemistry, Univerisity of Twente, Enschede, The Netherlands

Contact information:
s.j.a.debeer@utwente.nl
+31 (0)53 489 3170


***General Introduction***
This dataset contains the simulation input files and data underlying the publication <<<<Bibliograhic details>>>>. This data was gathered as part of the MSc thesis work of Leon Smook in the context of the research programme "Mechanics of Moist Brushes" with project number OCENW.KLEIN.020.

This data has been made public to aid other researchers to re-evaluate this work and to use this data and methodology in their own work.

***Structure of data set***
This set contains three types of data:
1) (template) input and data files for the molecular dynamics simulations of brushes in vapor mixtures in LAMMPS [LAMMPS_brush.zip];
2) input and data files for molecular dynamics simulations of solvent imbibed melts [LAMMPS_melt.zip];
3) raw data extracted from the simulation output [Extracted_data.csv];
4) and data underlying the figures in the publication [Figure<num>_data.zip].

Ad. 1) This directory (and subdirectories therein) contain two files. A LAMMPS input template file (.in) and an initial MD configuration (.data). These (template) files can be used with LAMMPS v.30 Jun 2020 to recreate and verify the published results.

Ad. 2) This directory (and subdirectories therein) contain LAMMPS input files (.in) and initial configuration file (.data) for the solvent imbibed melt simulations.

Ad. 3) Raw data extracted from the simulations (one row per simulation) is presented in a tabular format. This data forms the basis for the publication. Definitions of table headings and units of measurements are included in this table (at the end of the file).

Ad. 4) For each graph in the publication, the graphed data is presented in a separate directory. 


## Figure3_data
PolyDens.csv	
Density profile of polymer	
Columns heading (in order): Chunks, Height coordinate (sigma), Particle count, Particle number density (sigma^-3)

SolvDens1.csv	
Density profile of vapor 1	
Columns heading (in order): Chunks, Height coordinate (sigma), Particle count, Particle number density(sigma^-3)


SolvDens2.csv	
Density profile of vapor 2	
Columns heading (in order): Chunks, Height coordinate (sigma), Particle count, Particle number density(sigma^-3)


## Figure6_data
PAXXPBYY_rdf.csv	
Radial distribution function, XX refers to the interaction strength between the polymer and A with one decimal accuracy (12 <> 1.2), YY refers to the interaction between the polymer and B with one decimal accuracy.
Column heading (in order): Row number; distance coordinate (sigma); g(r); number of particles in shell.
Values of the last time step were used in the analysis.
	

***Methodology***
The data in this set has been generated based on the input and configuration files present in this set. This data was generated using LAMMPS v.30 Jun 2020.