Dataset for Origin of Heating-Induced Softening and Enthalpic Reinforcement in Elastomeric Nanocomposites - Young's modulus and Poisson's ratio versus temperature data from uniaxial extension molecular dynamics simulations of model elastomers
Published: 5 March 2026| Version 2 | DOI: 10.17632/c4bnns89g2.2
Contributors:
, , Description
Young's modulus and Poisson's ratio versus temperature data from uniaxial extension molecular dynamics simulations of model neat and filled elastomers. 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. neat/ and np7_150phr/ contain a temperature sweep with 100 replicates each with input configurations in thermal_replicates/ and thermal_replicates_2/ subdirectories for neat elastomer and filled elastomer with 150 PHR filler loading with filler clusters of 7 primary particles, respectively.
Institutions
- University of South FloridaFL, Tampa
Categories
Molecular Mechanics with Molecular Dynamics, Elastomeric-Based Composite, Polymer Nanocomposites, Mechanical Deformation, Young's Modulus