Identification of interphase properties in nanocomposites

• Applicant: Privatdozent Dr.-Ing. Sebastian Pfaller
• Subject Area: Mechanics ; Polymeric and Biogenic Materials and Derived Composites ; Polymer Materials
• Term: from 2018 to 2025
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 396414850

• Final Report Year: 2025

Final Report Abstract

Polymer nanocomposites (PNC) contain filler particles in the range of nanometers with their size comparable to the typical dimensions of the polymer chains. Particularly for low filler contents, the particle-polymer interaction in the so-called interphase is of great importance for the material behaviour. Since it is experimentally barely possible to obtain local interphase properties, the present project developed a numerical methodology for a continuum mechanical description based only on the atomic interactions. By this, it enables to answer questions relevant for engineering. This approach has been consequently derived, validated and compared to available experimental results in order to demonstrate its capabilities. In addition, the project enhanced and validated a numerically efficient generic thermoplastic model at molecular resolution in a sophisticated manner, which is able to cover a wide range of polymers. Eventually, around 40 publications resulted from the project including data publications. The summarised project results have been published in two contributions in the outstanding scientific journals Composites A and Composites B.

Link to the final report

https://oa.tib.eu/renate/handle/123456789/20584

Publications

• Extensive CGMD Simulations of Atactic PS Providing Pseudo Experimental Data to Calibrate Nonlinear Inelastic Continuum Mechanical Constitutive Laws. Polymers, 11(11), 1824.
  Ries, Maximilian; Possart, Gunnar; Steinmann, Paul & Pfaller, Sebastian
  
• Investigation of the Mechanical Behavior of Polystyrene using Molecular Dynamics. PAMM, 19(1).
  Ries, Maximilian; Steinmann, Paul & Pfaller, Sebastian
  
• Optimisation of the Capriccio Method to Couple Particle- and Continuum-Based Simulations of Polymers. Multiscale Science and Engineering, 1(4), 318-333.
  Pfaller, Sebastian; Kergaßner, Andreas & Steinmann, Paul
  
• Characterization of Polystyrene Under Shear Deformation Using Molecular Dynamics. Advanced Structured Materials, 219-229. Springer International Publishing.
  Ries, Maximilian; Steinmann, Paul & Pfaller, Sebastian
  
• A coupled MD-FE methodology to characterize mechanical interphases in polymeric nanocomposites. International Journal of Mechanical Sciences, 204, 106564.
  Ries, Maximilian; Possart, Gunnar; Steinmann, Paul & Pfaller, Sebastian
  
• A coupled MD-FE methodology to characterize mechanical interphases in polymeric nanocomposites: pseudo-experimental data, dataset
  Ries et al.
  
• A particle‐continuum coupling method for multiscale simulations of viscoelastic–viscoplastic amorphous glassy polymers. International Journal for Numerical Methods in Engineering, 122(24), 7431-7451.
  Zhao, Wuyang; Steinmann, Paul & Pfaller, Sebastian
  
• A viscoelastic-viscoplastic constitutive model for glassy polymers informed by molecular dynamics simulations. International Journal of Solids and Structures, 226-227, 111071.
  Zhao, Wuyang; Ries, Maximilian; Steinmann, Paul & Pfaller, Sebastian
  
• An MD-FE coupling simulation method applied to fracture of viscoelastic-viscoplastic glassy polymers.. 16th edition of the International Conference on Computational Plasticity. CIMNE.
  Zhao, W. & Pfaller, S.
  
• Combined continuum mechanics and molecular dynamics approach for uniaxial deformation of a thermoplastic polymer. PAMM, 20(1).
  Bauer, Christof & Pfaller, Sebastian
  
• Discrete and Continuous Methods for Modelling and Simulation of Polymer Materials. Habilitationsschrift
  Pfaller
  
• Multiscale FE-MD Coupling: Influence of the Chain Length on the Mechanical Behavior of Coarse-Grained Polystyrene. 14th WCCM-ECCOMAS Congress. CIMNE.
  Ries, M.; Weber, F.; Striegel, M.; Steinmann, P. & Pfaller, S.
  
• Revised Boundary Conditions for FE-MD Multiscale Coupling of Amorphous Polymers. VIII Conference on Mechanical Response of Composites. CIMNE.
  Ries, M.; Jain, Y.; Steinmann, P. & Pfaller, S.
  
• The Capriccio method: a scale bridging approach for polymers extended towards inelasticity. PAMM, 20(1).
  Zhao, Wuyang & Pfaller, Sebastian
  
• The Hybrid Capriccio Method: A 1D Study for Further Advancement. 14th WCCM-ECCOMAS Congress. CIMNE.
  Ries, M.; Steinmann, P. & Pfaller, S.
  
• The hybrid Capriccio method: A 1D study for further advancement. software
  Ries et al.
  
• A quantitative interphase model for polymer nanocomposites: Verification, validation, and consequences regarding size effects. Composites Part A: Applied Science and Manufacturing, 161, 107094.
  Ries, Maximilian; Weber, Felix; Possart, Gunnar; Steinmann, Paul & Pfaller, Sebastian
  
• A quantitative interphase model for polymer nanocomposites: Verification, validation, and consequences regarding size effects: dataset
  Ries et al.
  
• A self-avoiding random walk algorithm (SARW) for generic thermoplastic polymers and nanocomposites. dataset
  Ries et al.
  
• Accelerating molecular dynamics simulations by a hybrid molecular dynamics-continuum mechanical approach. Soft Materials, 20(4), 428-443.
  Bauer, Christof; Ries, Maximilian & Pfaller, Sebastian
  
• Addressing Surface Effects at the Particle-Continuum Interface in a Molecular Dynamics and Finite Elements Coupled Multiscale Simulation Technique. Journal of Chemical Theory and Computation, 18(4), 2375-2387.
  Jain, Yash; Ries, Maximilian; Pfaller, Sebastian & Müller-Plathe, Florian
  
• Applying a generic and fast coarse-grained molecular dynamics model to extensively study the mechanical behavior of polymer nanocomposites. Express Polymer Letters, 16(12), 1304-1321.
  Ries, Maximilian; Seibert, Jakob; Steinmann, Paul & Pfaller, Sebastian
  
• Applying a generic and fast coarse-grained molecular dynamics model to extensively study the mechanical behavior of polymer nanocomposites: supplementary information and dataset
  Ries et al.
  
• Characterization of the material behavior and identification of effective elastic moduli based on molecular dynamics simulations of coarse-grained silica. Mathematics and Mechanics of Solids, 28(5), 1216-1231.
  Ries, Maximilian; Bauer, Christof; Weber, Felix; Steinmann, Paul & Pfaller, Sebastian
  
• Characterization of the material behavior and identification of effective elastic moduli based on molecular dynamics simulations of coarse-grained silica: dataset
  Ries et al.
  
• A particle‐continuum coupling method for amorphous polymers with multiple particle‐based domains. PAMM, 22(1).
  Torres Huamani, David; Zhao, Wuyang & Pfaller, Sebastian
  
• Characterization and modeling of polymer nanocomposites across the scales - A comprehensive approach covering the mechanical behavior of matrix, filler, and interphase. Dissertationsschrift
  Ries
  
• Extending a generic and fast coarse-grained molecular dynamics model to examine the mechanical behavior of grafted polymer nanocomposites. Forces in Mechanics, 12, 100207.
  Ries, Maximilian; Reber, Sebastian; Steinmann, Paul & Pfaller, Sebastian
  
• Investigation of the influence of nano-sized particles on the entanglement distribution of a generic polymer nanocomposite using molecular dynamics. Mathematics and Mechanics of Solids, 29(3), 596-611.
  Seibert, Jakob; Pfaller, Sebastian & Ries, Maximilian
  
• Multiscale modeling of the fracture behavior of glassy polymers across the atomistic and continuum scale. Dissertationsschrift
  Zhao, Wuyang
  
• On equilibrating non-periodic molecular dynamics samples for coupled particle-continuum simulations of amorphous polymers. Forces in Mechanics, 10, 100159.
  Weber, Felix; Ries, Maximilian; Bauer, Christof; Wick, Christian R. & Pfaller, Sebastian
  
• On equilibrating non-periodic molecular dynamics samples for coupled particle-continuum simulations of amorphous polymers: dataset
  Weber & al.
  
• Studying the mechanical behavior of a generic thermoplastic by means of a fast coarse-grained molecular dynamics model. Polymers and Polymer Composites, 31.
  Dötschel, Vincent; Pfaller, Sebastian & Ries, Maximilian
  
• Evaluating the impact of filler size and filler content on the stiffness, strength, and toughness of polymer nanocomposites using coarse-grained molecular dynamics. Engineering Fracture Mechanics, 307, 110270.
  Weber, Felix; Dötschel, Vincent; Steinmann, Paul; Pfaller, Sebastian & Ries, Maximilian
  
• Evaluating the impact of filler size and filler content on the stiffness, strength, and toughness of polymer nanocomposites using coarse-grained molecular dynamics: dataset
  Weber et al.
  
• Impact of the unimodal molar mass distribution on the mechanical behavior of polymer nanocomposites below the glass transition temperature: A generic, coarse-grained molecular dynamics study. European Journal of Mechanics - A/Solids, 107, 105379.
  Ries, Maximilian; Laubert, Lukas; Steinmann, Paul & Pfaller, Sebastian
  
• Investigating fracture mechanisms in glassy polymers using coupled particle-continuum simulations. Journal of the Mechanics and Physics of Solids, 193, 105884.
  Zhao, Wuyang; Jain, Yash; Müller-Plathe, Florian; Steinmann, Paul & Pfaller, Sebastian
  
• Modeling steady state rate- and temperature-dependent strain hardening behavior of glassy polymers. Mechanics of Materials, 195, 105044.
  Zhao, Wuyang; Steinmann, Paul & Pfaller, Sebastian
  
• Revealing the percolation–agglomeration transition in polymer nanocomposites via MD-informed continuum RVEs with elastoplastic interphases. Composites Part B: Engineering, 281, 111477.
  Richter, Eva Maria; Possart, Gunnar; Steinmann, Paul; Pfaller, Sebastian & Ries, Maximilian
  
• Time–temperature correlations of amorphous thermoplastics at large strains based on molecular dynamics simulations. Mechanics of Materials, 190, 104926.
  Zhao, Wuyang; Xiao, Rui; Steinmann, Paul & Pfaller, Sebastian