Identifikation von Interphaseneigenschaften in Nanokompositen

• Antragsteller: Privatdozent Dr.-Ing. Sebastian Pfaller
• Fachliche Zuordnung: Mechanik ; Polymere und biogene Werkstoffe und darauf basierende Verbundwerkstoffe ; Polymermaterialien
• Förderung: Förderung von 2018 bis 2025
• Projektkennung: Deutsche Forschungsgemeinschaft (DFG) - Projektnummer 396414850

• Erstellungsjahr: 2025

Zusammenfassung der Projektergebnisse

Polymer-Nanokomposite (PNC) enthalten Füllstoffpartikel im Nanometerbereich, deren Größe vergleichbar ist mit den typischen Abmessungen der Polymerketten. Vor allem bei kleinen Füllstoffgehalten ist die Polymer-Partikel-Interaktion in der sog. Interphase von großer Bedeutung für das Materialverhalten. Da die Bestimmung der lokalen Interphaseneigenschaften experimentell kaum möglich ist, entwickelte das vorliegende Projekt eine numerische Methodik zur kontinuumsmechanischen Beschreibung basierend nur auf den atomaren Wechselwirkungen, und ermöglicht damit die Beantwortung ingenieurrelevanter Fragen. Der Ansatz wurde konsequent hergeleitet, validiert und seine Leistungsfähigkeit im Abgleich mit verfügbaren experimentellen Befunden demonstriert. Im Projekt wurde zudem ein numerisch effizientes, für mechanische Untersuchungen sehr gut geeignetes generisches Thermoplast-Modell in molekularer Auflösung umfassend ertüchtigt und validiert, das eine große Bandbreite an Polymeren erfassen kann. Aus dem Projekt und seinem Umfeld heraus entstanden rund 40 Veröffentlichungen inklusive Datenveröffentlichungen. Die zusammengefassten Projektergebnisse wurden in zwei Beiträgen in den hervorragend ausgewiesenen Fachzeitschriften Composites A und Composites B veröffentlicht.

Link zum Abschlussbericht

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

Projektbezogene Publikationen (Auswahl)

• 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