Dataset for Origin of Heating-Induced Softening and Enthalpic Reinforcement in Elastomeric Nanocomposites - Figure 2 - Relaxation time versus temperature
Description
Relaxation times of interfacial and bulk polymer segments (distance less than 1 σ and greater than 3 σ away from filler surface, respectively) versus temperature in Lennard-Jones (LJ) units (εLJ is LJ energy scale and kB is the Boltzmann constant). Dataset for Kawak, Bhapkar, Simmons. Origin of Heating-Induced Softening and Enthalpic Reinforcement in Elastomeric Nanocomposites. ACS Macro Letters 2025, 14, 12, 1867–1873 DOI:10.1021/acsmacrolett.5c00442
Files
Steps to reproduce
sh/ directory contains job submission scripts. inputs/ directory contains lammps inputs scripts and input configurations. traj/ directory contains output trajectories. isfs/ directory contains temporally-resolved intermediate self-scattering functions at a wavenumber of 7.07 computed using AMDAT trajectory analysis code (distributed open source on GitHub). To reproduce, run isfs_fits.py. Then, run fig-logtau_vs_T.py to reproduce the article's second figure (fig-logtau_vs_T.pdf). The first script loops over isfs data files, fits them, and outputs a plot of the fits to fig-isfs_fits.pdf and a summary CSV to report-isfs_fits.out. Then, the second script reads the CSV for the relaxation time versus temperature data and plots it.
Institutions
- University of South FloridaFL, Tampa