Dataset for Origin of Heating-Induced Softening and Enthalpic Reinforcement in Elastomeric Nanocomposites - Bulk modulus versus temperature data from equilibrium molecular dynamics simulations of a model neat elastomer

Published: 5 March 2026| Version 2 | DOI: 10.17632/rfrb249t77.2
Contributors:
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Description

Bulk modulus versus temperature data from equilibrium molecular dynamics simulations of a model neat elastomer. 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/ contains a temperature sweep with 5 replicates each and an input configuration.

Institutions

Categories

Molecular Mechanics with Molecular Dynamics, Elastomeric-Based Composite, Polymer Nanocomposites, Mechanical Deformation, Young's Modulus

Funders

Related Links

Dataset
https://doi.org/10.17632/4bs9sxxyb5
compiles this dataset
Article
https://pubs.acs.org/doi/10.1021/acsmacrolett.5c00442
is derived from this dataset

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