Modeling strain hardening in glassy polymers based on the microscopic mechanisms revealed by molecular dynamic simulations

This dataset contains public data for the publication "Modeling strain hardening in glassy polymers based on the microscopic mechanisms revealed by molecular dynamic simulations" [1]. These files may be used to reproduce the simulations and calculations that led to the above publication. The folder "00_systems" contains lammps scrips, bash scripts, and force fields to implement molecular dynamics (MD) simulations. The force field and the Ibisco code to generate MD systems are generated by the Müller-Plathe Group at TU Darmstadt [2,3]. The folder "01_initialization_MD_PBC_b4quil" contains data before equilibration. The folder "02_initialization_MD_PBC_equil_parallel" contains data after equilibration and cooling. The folder "03_deform_MD_PBC_trate_chain_length" contains data after uniaxial deformation simulations. In Uniaxial tension with chain length of 200 at T=20K, 80K, 120K and strain rate of 0.01/ns, the output trajectories and the Z1 data are also included. In other deformation simulations, the raw data are not contained but can be reproduced according to the input parameter files. The Z1 data are generated using the Z1+ code [4]. The folder "04_processed_data" contains the processed data. The folder "05_constitutive_model" contains the constitutive scripts written in Matlab. The MD simulations are conducted using LAMMPS [5], version 20211027. [1] W. Zhao, R. Xiao, S. Pfaller, P. Steinmann. Modeling strain hardening in glassy polymers based on the microscopic mechanisms revealed by molecular dynamic simulations. Journal of the Mechanics and Physics of Solids, 2025, 106384 [2] H.-J. Qian, P. Carbone, X. Chen, H. A. Karimi-Varzaneh, C. C. Liew, F. Müller-Plathe. Temperature-transferable coarse-grained potentials for ethylbenzene, polystyrene, and their mixtures. Macromolecules, 2008, 41 (24), 9919–9929. [3] H. A. Karimi-Varzaneh, H.-J. Qian, X. Chen, P. Carbone, F. Müller-Plathe. IBIsCO: A molecular dynamics simulation package for coarse-grained simulation. Journal of Computational Chemistry, 2011, 32 (7), 1475-1487. [4] M. Kröger, J. D. Dietz, R. S. Hoy, C. Luap. The Z1+ package: Shortest multiple disconnected path for the analysis of entanglements in macromolecular systems. Computer Physics Communications, 2023, 283, 108567. [5] A. P. Thompson, H. M. Aktulga, R. Berger, D. S. Bolintineanu, W. M. Brown, P. S. Crozier, P. J. in ’t Veld, A. Kohlmeyer, S. G. Moore, T. D. Nguyen, R. Shan, M. J. Stevens, J. Tranchida, C. Trott, S. J. Plimpton. LAMMPS - a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales. Computer Physics Communications, 2022, 271, 108171.