Vapour-Solvated Polymer Brushes

VSPB contains the LAMMPS input scripts for simulations of polymer brushes in equilibrium with solvent vapours.

Usage

It contains two input files:

• equi.in, which takes a initial data file that can be generated using MDBrushGenerators and which equilibrates the system by relaxing the polymer brush. It outputs a data.equi file, which can be used further by gcmc.in.
• gcmc.in runs GCMC (Grand-Canonical Monte Carlo) to introduce solvent vapour particles into the system and outputs density profiles (among other things).

Both input files contain variables which values need to be specified using the LAMMPS -var CLI argument. The settings.ini file is intended to be used with Lampshade, which streamlines the configuration-driven specification of these variable values for you.

Publication

These input files are supplemental to the following paper:

Sorption Characteristics of Polymer Brushes in Equilibrium with Solvent Vapors
Guido C. Ritsema van Eck, Lars B. Veldscholte, Jan H. W. H. Nijkamp, and Sissi de Beer
Macromolecules 2020 53 (19), 8428-8437
https://doi.org/10.1021/acs.macromol.0c01637

License

This repository is licensed under the GPL. See LICENSE for details.