Dataset for Glassy interphases reinforce elastomeric nanocomposites by enhancing volume expansion under strain dataset
Description
This repository contains the processed simulation data, selected trajectories, analysis outputs, and figure-generation scripts associated with the manuscript: Glassy interphases reinforce elastomeric nanocomposites by enhancing percolation-driven volume expansion under strain In filled elastomers, nanoparticle additives can dramatically increase stiffness and toughness, yet the molecular origins of this reinforcement have remained debated for decades. A prominent idea is that strong polymer–particle attractions create “glassy bridges” that directly cement particles into a load-bearing network. The data and scripts in this repository accompany a molecular simulation study showing a different picture: glassy interphases do not primarily reinforce by directly supplying elongational cohesion. Instead, they amplify a more fundamental mechanism in which competition between particulate and elastomeric networks increases volume expansion under strain, thereby activating large bulk-modulus contributions to the response. The repository is organized around two main directories. The `data/` directory contains processed simulation outputs, selected input files, and helper scripts for reproducing simulations and post-processing analyses. The `figures/` directory contains figure-specific plotting scripts and source files for all main-text and supporting-information figures. Simulation datasets are organized by filler structure, filler loading, and filler–polymer attraction strength. For full repository documentation, directory structure, software prerequisites, and detailed workflow instructions, see the top-level `README.md`. Associated manuscript: https://arxiv.org/abs/2509.04755
Files
Steps to reproduce
A detailed reproduction guide is provided in the top-level `README.md`. In brief, the workflow is: 1. Start from an equilibrated configuration in `data/<system>/<xeps>/config_<id>/equilibration/out.equ.data`. 2. Use the helper scripts in `data/sh/` and input files in `data/inputs/` to generate thermally forked replicate configurations. 3. Run uniaxial deformation simulations for those replicates. 4. Generate quiescent trajectories for downstream analysis. 5. Use the scripts in `data/analysis/py/` and `data/analysis/sh/` to compute relaxation, Voronoi-volume, end-to-end-distance, and averaged deformation outputs. 6. Regenerate manuscript figures by running the plotting scripts in the corresponding subdirectories of `figures/`. Required external software and additional workflow details are described in `README.md`.
Institutions
- University of South FloridaFlorida, Tampa