Filled Elastomer Simulation Package (FESP)

A github repo with template LAMMPS input scripts to facilitate simulation of filled elastomers and AMDAT input files to analyze outputs.

• analysis_scripts: python files to aggregate statistics from LAMMPS log and csv files into pandas dataframes
• computes/compute_ree: AMDAT input files and bash scripts to compute end-to-end distances of elastomer strands
• filler_prep/Cluster_generation_codes: MATLAB files to generate filler cluster configurations
• lammps_inputs: template LAMMPS input files for generating, equilibrating, and simulating deformation in filled elastomers
• logfrq_analysis: scripts to compute statistics (e.g., mean-square displacement, scattering functions, neighbor decorrelation functions, etc.) for an exponentially spaced trajectory
• ovito_scripts: scripts to use OVITO to compute statistics (e.g., Voronoi volume)
• reanalyze_fesp_runs: scripts to process LAMMPS restarts
• spatial_decomp: AMDAT input scripts and helper bash scripts to spatially decompose configurations of filled elastomer trajectories to specific regions based on geometric criteria (e.g., proximity to a moving filler surface, shells around filler clusters, contacting filler clusters, between two filler clusters, etc.)

Distributed under GNU GPL v3.0. Developed at the University of South Florida's Simmons Materials Research Laboratory.