Pfaller, Sebastian, PD Dr.-Ing. habil.
PD Dr.-Ing. habil. Sebastian Pfaller, Akad. ORat
Department Maschinenbau (MB)
Lehrstuhl für Technische Mechanik (LTM, Prof. Steinmann)
Egerlandstr. 5
91058 Erlangen
- Telefon: +49 9131 85-28507
- Faxnummer: +49 9131 85-28503
- E-Mail: sebastian.pfaller@fau.de
- Webseite: https://www.ltm.tf.fau.de/person/dr-ing-sebastian-pfaller/
Sebastian Pfaller wurde 2015 mit der Arbeit „Multiskalensimulation von Polymeren“ zum Doktor der Ingenieurwissenschaften (Dr.-Ing.) promoviert. Er leitet die Capriccio-Gruppe, die er im Jahr 2018 am Lehrstuhl für Technische Mechanik and der Friedrich-Alexander-Universität Erlangen-Nürnberg gründete. Seine Forschungsinteressen sind Multiskalensimulation von Polymeren, kontinuumsmechanische Beschreibungen teilchenbasierter Systeme und Interphaseneigenschaften in Polymer-Nanokompositen.
Diskrete und kontinuierliche Methoden für die Modellierung und Simulation von Polymermaterialien
(Projekt aus Eigenmitteln)
Projektleitung: Paul Steinmann, Sebastian Pfaller
Projektstart: 1. Mai 2008
Abstract:
Klassische kontinuierliche Ansätze berücksichtigen die besondere atomare oder molekulare Struktur von Materialien nicht explizit. Somit sind sie für die korrekte Beschreibung hochgradig multiskaliger Phänomene wie beispielsweise Rissausbreitung oder Interphaseneffekte in Polymerwerkstoffen nicht gut geeignet. Um die atomare Auflösungsebene zu integrieren, wurde die „Capriccio“-Methode als eine neuartige Multiskalentechnik entwickelt. Sie wird z.B. für die Untersuchung des Einflusses nanoskaliger Füllstoffpartikel auf die mechanischen Eigenschaften von Polymer-Nanokompositen eingesetzt. Weitere Forschungsaktivitäten konzentrieren sich auf adaptive teilchenbasierte Regionen, die sich im Kontinuum bewegen und somit die Grundlage für die multiskalige Simulation von Rissausbreitung sind.
2025
- Laubert L., Weber F., Pfaller S.:
Assessing the Capriccio method via one-dimensional systems for coupled continuum-particle simulations in various uniaxial load cases using a novel interdimensional comparison approach; Assessing the Capriccio Method via Coupled One-dimensional Systems
In: Computer Methods in Applied Mechanics and Engineering 439 (2025), Art.Nr.: 117817
ISSN: 0045-7825
DOI: 10.1016/j.cma.2025.117817
2024
- Richter E., Possart G., Steinmann P., Pfaller S., Ries M.:
Revealing the percolation–agglomeration transition in polymer nanocomposites via MD-informed continuum RVEs with elastoplastic interphases
In: Composites Part B-Engineering 281 (2024), Art.Nr.: 111477
ISSN: 1359-8368
DOI: 10.1016/j.compositesb.2024.111477 - Ries M., Laubert L., Steinmann P., Pfaller S.:
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
In: European Journal of Mechanics A-Solids 107 (2024), Art.Nr.: 105379
ISSN: 0997-7538
DOI: 10.1016/j.euromechsol.2024.105379 - Weber F., Steinmann P., Pfaller S., Ries M., Dötschel V.:
Evaluating the impact of filler size and filler content on the stiffness, strength, and toughness of polymer nanocomposites using coarse-grained molecular dynamics
In: Engineering Fracture Mechanics 307 (2024), Art.Nr.: 110270
ISSN: 0013-7944
DOI: 10.1016/j.engfracmech.2024.110270 - Zhao W., Jain Y., Müller-Plathe F., Steinmann P., Pfaller S.:
Investigating fracture mechanisms in glassy polymers using coupled particle-continuum simulations
In: Journal of the Mechanics and Physics of Solids 193 (2024), Art.Nr.: 105884
ISSN: 0022-5096
DOI: 10.1016/j.jmps.2024.105884 - Zhao W., Steinmann P., Pfaller S.:
Modeling steady state rate- and temperature-dependent strain hardening behavior of glassy polymers
In: Mechanics of Materials 195 (2024), Art.Nr.: 105044
ISSN: 0167-6636
DOI: 10.1016/j.mechmat.2024.105044 - Zhao W., Xiao R., Steinmann P., Pfaller S.:
Time–temperature correlations of amorphous thermoplastics at large strains based on molecular dynamics simulations
In: Mechanics of Materials 190 (2024), S. 104926
ISSN: 0167-6636
DOI: 10.1016/j.mechmat.2024.104926
2023
- Dötschel V., Pfaller S., Ries M.:
Studying the mechanical behavior of a generic thermoplastic by means of a fast coarse-grained molecular dynamics model
In: Polymers and Polymer Composites 31 (2023)
ISSN: 1478-2391
DOI: 10.1177/09673911231208590 - Ries M., Bauer C., Weber F., Steinmann P., Pfaller S.:
Characterization of the material behavior and identification of effective elastic moduli based on molecular dynamics simulations of coarse-grained silica
In: Mathematics and Mechanics of Solids 28 (2023)
ISSN: 1081-2865
DOI: 10.1177/10812865221108099 - Ries M., Reber S., Steinmann P., Pfaller S.:
Extending a generic and fast coarse-grained molecular dynamics model to examine the mechanical behavior of grafted polymer nanocomposites
In: Forces in Mechanics 12 (2023), Art.Nr.: 100207
ISSN: 2666-3597
DOI: 10.1016/j.finmec.2023.100207 - Seibert J., Pfaller S., Ries M.:
Investigation of the influence of nano-sized particles on the entanglement distribution of a generic polymer nanocomposite using molecular dynamics
In: Mathematics and Mechanics of Solids 29 (2023), S. 596-611
ISSN: 1081-2865
DOI: 10.1177/10812865231206547 - Torres Huamani D., Zhao W., Pfaller S.:
A particle‐continuum coupling method for amorphous polymers with multiple particle‐based domains
In: Proceedings in Applied Mathematics and Mechanics 22 (2023), Art.Nr.: e202200245
ISSN: 1617-7061
DOI: 10.1002/pamm.202200245 - Weber F., Ries M., Bauer C., Wick C., Pfaller S.:
On equilibrating non-periodic molecular dynamics samples for coupled particle-continuum simulations of amorphous polymers
In: Forces in Mechanics 10 (2023), Art.Nr.: 100159
ISSN: 2666-3597
DOI: 10.1016/j.finmec.2022.100159
URL: https://nbn-resolving.org/urn:nbn:de:bvb:29-opus4-200639
2022
- Bauer C., Ries M., Pfaller S.:
Accelerating molecular dynamics simulations by a hybrid molecular dynamics-continuum mechanical approach
In: Soft Materials (2022)
ISSN: 1539-445X
DOI: 10.1080/1539445X.2022.2061513 - Jain Y., Ries M., Pfaller S., Müller-Plathe F.:
Addressing Surface Effects at the Particle-Continuum Interface in a Molecular Dynamics and Finite Elements Coupled Multiscale Simulation Technique
In: Journal of Chemical Theory and Computation 18 (2022), S. 2375--2387
ISSN: 1549-9618
DOI: 10.1021/acs.jctc.1c00940 - Konrad J., Pfaller S., Zahn D.:
Multi-Scale Modelling of Plastic Deformation, Damage and Relaxation in Epoxy Resins
In: Polymers 14 (2022)
ISSN: 2073-4360
DOI: 10.3390/polym14163240 - Ries M., Bauer C., Weber F., Steinmann P., Pfaller S.:
Characterization of the material behavior and identification of effective elastic moduli based on molecular dynamics simulations of coarse-grained silica
In: Mathematics and Mechanics of Solids (2022)
ISSN: 1081-2865
DOI: 10.1177/10812865221108099 - Ries M., Seibert J., Steinmann P., Pfaller S.:
Applying a generic and fast coarse-grained molecular dynamics model to extensively study the mechanical behavior of polymer nanocomposites
In: eXPRESS Polymer Letters 16 (2022), S. 1304-1321
ISSN: 1788-618X
DOI: 10.3144/expresspolymlett.2022.94 - Ries M., Weber F., Possart G., Steinmann P., Pfaller S.:
A quantitative interphase model for polymer nanocomposites: Verification, validation, and consequences regarding size effects
In: Composites Part A-Applied Science and Manufacturing 161 (2022), Art.Nr.: 107094
ISSN: 1359-835X
DOI: 10.1016/j.compositesa.2022.107094
2021
- Bauer C., Pfaller S.:
Combined continuum mechanics and molecular dynamics approach for uniaxial deformation of a thermoplastic polymer
In: Proceedings in Applied Mathematics and Mechanics 20 (2021)
ISSN: 1617-7061
DOI: 10.1002/pamm.202000149 - Pfaller S.:
Discrete and Continuous Methods for Modelling and Simulation of Polymer Materials (Habilitationsschrift, 2021)
DOI: 10.25593/opus4-fau-18036 - Ries M., Jain Y., Steinmann P., Pfaller S.:
Revised Boundary Conditions for FE-MD Multiscale Coupling of Amorphous Polymers
VIII Conference on Mechanical Response of Composites (Online, 22. September 2021 - 24. September 2021)
DOI: 10.23967/composites.2021.014
URL: https://www.scipedia.com/public/Ries_et_al_2021c - Ries M., Possart G., Steinmann P., Pfaller S.:
A coupled MD-FE methodology to characterize mechanical interphases in polymeric nanocomposites
In: International Journal of Mechanical Sciences (2021), S. 106564
ISSN: 0020-7403
DOI: 10.1016/j.ijmecsci.2021.106564 - Ries M., Steinmann P., Pfaller S.:
The Hybrid Capriccio Method: A 1D Study for Further Advancement
14th World Congress on Computational Mechanics (WCCM) (, 11. Januar 2021 - 11. Januar 2021)
In: F. Chinesta, R. Abgrall, O. Allix, M. Kaliske (Hrsg.): Multiscale and Multiphysics Systems, 2021 2021
DOI: 10.23967/wccm-eccomas.2020.335 - Ries M., Weber F., Striegel M., Steinmann P., Pfaller S.:
Multiscale FE-MD Coupling: Influence of the Chain Length on the Mechanical Behavior of Coarse-Grained Polystyrene
14th World Congress on Computational Mechanics (WCCM) (, 11. Januar 2021 - 15. Januar 2021)
In: F. Chinesta, R. Abgrall, O. Allix and M. Kaliske (Hrsg.): Multiscale and Multiphysics Systems, 2021 2021
DOI: 10.23967/wccm-eccomas.2020.214 - Zhao W., Pfaller S.:
A CONCURRENT MD-FE COUPLING METHOD TOWARDS SIMULATIONS OF FRACTURE OF THERMOPLASTIC POLYMERS
16th International Conference on Computational Plasticity: Fundamentals and Applications, COMPLAS 2021 (Barcelona, ESP, 7. September 2021 - 10. September 2021)
In: COMPLAS 2021 - 16th International Conference on Computational Plasticity: Fundamentals and Applications 2021 - Zhao W., Pfaller S.:
An MD-FE coupling simulation method applied to fracture of viscoelastic-viscoplastic glassy polymers.
16th International Conference on Computational Plasticity (COMPLAS 2021)
In: Presentations and videos to 16th International Conference on Computational Plasticity (COMPLAS 2021) 2021
DOI: 10.23967/complas.2021.010 - Zhao W., Pfaller S.:
The Capriccio method: a scale bridging approach for polymers extended towards inelasticity
In: Proceedings in Applied Mathematics and Mechanics 20 (2021)
ISSN: 1617-7061
DOI: 10.1002/pamm.202000301 - Zhao W., Ries M., Steinmann P., Pfaller S.:
A viscoelastic-viscoplastic constitutive model for glassy polymers informed by molecular dynamics simulations
In: International Journal of Solids and Structures (2021), S. 111071
ISSN: 0020-7683
DOI: 10.1016/j.ijsolstr.2021.111071 - Zhao W., Steinmann P., Pfaller S.:
A particle‐continuum coupling method for multiscale simulations of viscoelastic‐viscoplastic amorphous glassy polymers
In: International Journal for Numerical Methods in Engineering (2021)
ISSN: 0029-5981
DOI: 10.1002/nme.6836
2020
- Ries M., Steinmann P., Pfaller S.:
Characterization of Polystyrene Under Shear Deformation Using Molecular Dynamics
In: Developments and Novel Approaches in Nonlinear Solid Body Mechanics, Springer, Cham, 2020, S. 219-229
ISBN: 9783030504595
DOI: 10.1007/978-3-030-50460-1_14
2019
- Pfaller S., Kergaßner A., Steinmann P.:
Optimisation of the Capriccio Method to Couple Particle- and Continuum-Based Simulations of Polymers
In: Multiscale Science and Engineering (2019)
ISSN: 2524-4523
DOI: 10.1007/s42493-019-00028-y - Ries M., Possart G., Steinmann P., Pfaller S.:
Extensive CGMD simulations of atactic PS providing pseudo experimental data to calibrate nonlinear inelastic continuum mechanical constitutive laws
In: Polymers 11 (2019), Art.Nr.: 1824
ISSN: 2073-4360
DOI: 10.3390/polym11111824 - Ries M., Steinmann P., Pfaller S.:
Investigation of the Mechanical Behavior of Polystyrene using Molecular Dynamics
In: Proceedings in Applied Mathematics and Mechanics 19 (2019)
ISSN: 1617-7061
DOI: 10.1002/pamm.201900015
2016
- Liu S., Pfaller S., Rahimi M., Possart G., Steinmann P., Böhm MC., Müller-Plathe F.:
Uniaxial deformation of polystyrene–silica nanocomposites studied by hybrid molecular dynamics–finite element simulations
In: Computational Materials Science 129 (2016), S. 1-12
ISSN: 0927-0256
DOI: 10.1016/j.commatsci.2016.11.031 - Pfaller S., Possart G., Steinmann P., Rahimi M., Müller-Plathe F., Böhm MC.:
Investigation of interphase effects in silica-polystyrene nanocomposites based on a hybrid molecular-dynamics-finite-element simulation framework
In: Physical Review E - Statistical, Nonlinear, and Soft Matter Physics 93 (2016), Art.Nr.: 052505
ISSN: 1550-2376
DOI: 10.1103/PhysRevE.93.052505
2015
- Friederich J., Pfaller S., Steinmann P.:
A web-based tool for the interactive visualization of stresses in an infinite plate with an elliptical hole under simple tension: www.ltm.fau.de/plate .
In: Archive of Applied Mechanics (2015), S. 1-9
ISSN: 0939-1533
DOI: 10.1007/s00419-015-1049-9 - Pfaller S.:
Multiscale Simulation of Polymers - Coupling of Continuum Mechanics and Particle-Based Modelling (Dissertation, 2015)
DOI: 10.25593/opus4-fau-18062 - Pfaller S., Steinmann P.:
The Capriccio Method: An Arlequin‐Based Approach to Couple Molecular Dynamics and Finite Element Simulations of Polymers
GDR Polynano 3661 - Scientific Workshop on multiscale modeling, experimental characterization and simulations of nanocomposites (Université Paris‐Est Marne‐la‐Vallée, 15. Juni 2015 - 15. Juni 2015)
2014
- Pfaller S., Possart G., Steinmann P.:
Molecular dynamics and finite elements: an approach to couple different worlds
GAMM 2014 (Erlangen, Germany, 10. März 2014 - 14. März 2014)
In: PAMM, Erlangen, Germany: 2014
DOI: 10.1002/pamm.201410272
2013
- Pfaller S., Rahimi M., Possart G., Steinmann P., Müller-Plathe F., Böhm MC.:
An Arlequin-based method to couple molecular dynamics and finite element simulations of amorphous polymers nanocomposites
In: Computer Methods in Applied Mechanics and Engineering 260 (2013), S. 109-129
ISSN: 0045-7825
DOI: 10.1016/j.cma.2013.03.006
URL: https://doi.org/10.25593/opus4-fau-17862 - Steinmann P., Pfaller S., Possart G., Müller-Plathe F., Rahimi M., Böhm MC.:
Molecular dynamics meets finite elements: An approach for coupled simulations of nanocomposites
Hybrid Particle-Continuum Methods in Computational Materials Physics (Juelich, Germany, 4. März 2013 - 7. März 2013)
In: Forschungszentrum Jülich GmbH, Zentralbibliothek (Hrsg.): NIC Series, Jülich: 2013
2011
- Pfaller S., Possart G., Steinmann P., Rahimi M., Müller-Plathe F., Böhm MC.:
A comparison of staggered solution schemes for coupled particle-continuum systems modeled with the Arlequin method
In: Computational Mechanics 49 (2011), S. 565
ISSN: 0178-7675
DOI: 10.1007/s00466-011-0657-7
URL: https://doi.org/10.25593/opus4-fau-17828 - Rahimi M., Karimi-Varzaneh HA., Böhm MC., Müller-Plathe F., Pfaller S., Possart G., Steinmann P.:
Nonperiodic stochastic boundary conditions for molecular dynamics simulations of materials embedded into a continuum mechanics domain
In: Journal of Chemical Physics 134 (2011), S. 154108
ISSN: 0021-9606
DOI: 10.1063/1.3576122
2010
- Pfaller S., Steinmann P.:
On bridging domain methods to couple particle- and finite-element-based simulations
80. GAMM-Jahrestagung (Gdansk, Polen)
In: Proceedings of the 80th Annual Meeting of the International Association of Applied Mathematics and Mechanics, Weinheim: 2010
DOI: 10.1002/pamm.200910193