Nanoparticle-induced geometric confinement of plastic activity and its constitutive implications in glassy polymer nanocomposites

This dataset contains public data for the publication "Nanoparticle-induced geometric confinement of plastic activity and its constitutive implications in glassy polymer nanocomposites" [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 using LAMMPS[2], version 20211027. The force field of coarse-grained silica polystyrene (PSSI) is identified by Refs. [3,4]. The folder "02_MD_PBC_equilibration_PSSI" contains data after equilibration, cooling, and further equilibration. The folder "10_data_deformation_MD" contains data after deformation simulations. The folder "20_data_processed" contains the processed data. The atomic strain and Dmin2 are generated by Ovito [5] [1] Z. Shi, W. Zhao. Nanoparticle-induced geometric confinement of plastic activity and its constitutive implications in glassy polymer nanocomposites. Mechanics of Materials, 2026, 105690. DOI: 10.1016/j.mechmat.2026.105690 [2] 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. [3] 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. [4] T. V. M. Ndoro, M. C. Böhm, F. Müller-Plathe, Interface and interphase dynamics of polystyrene chains near grafted and ungrafted silica nanoparticles, Macromolecules, 2008, 45 (1), 171-179. [5] A. Stukowski. Visualization and analysis of atomistic simulation data with OVITO–the Open Visualization Tool. Modelling and Simulation in Materials Science and Engineering, 2009, 18, 015012.