Pfaller, Sebastian, PD Dr.-Ing. habil.
PD Dr.-Ing. habil. Sebastian Pfaller, Akad. ORat
Department of Mechanical Engineering
Institute of Applied Mechanics (LTM, Prof. Steinmann)
Egerlandstraße 5
91058 Erlangen
Deutschland
- Phone number: +49 9131 85-28507
- Fax number: +49 9131 85-28503
- Email: sebastian.pfaller@fau.de
- Website: https://www.ltm.tf.fau.de/person/dr-ing-sebastian-pfaller/
Sebastian Pfaller achieved his doctorate (degree Dr.-Ing.) in 2015 with the doctoral thesis entitled “Multiscale Simulation of Polymers”. He is head of the Capriccio group, which he established in 2018 at the Chair of Applied Mechanics at the Friedrich-Alexander-Universität Erlangen-Nürnberg. His research interests comprise multiscale simulation of polymers, continuum descriptions of particle-based systems, and interphase effects in polymer nanocomposites.
Discrete and Continuous Methods for Modelling and Simulation of Polymeric Materials
(Own Funds)
Project leader: Paul Steinmann, Sebastian Pfaller
Start date: 1. May 2008
Abstract:
Classical continuum approaches do not explicitly consider the specific atomistic or molecular structure of materials. Thus, they are not well suited to describe properly highly multiscale phenomena as for instance crack propagation or interphase effects in polymer materials. To integrate the atomistic level of resolution, the “Capriccio” method has been developed as a novel multiscale technique and is employed to study e.g. the impact of nano-scaled filler particles on the mechanical properties of polymer-nanocomposites. Further research activities focus on adaptive particle-based regions moving within the continuum, which is essential for multiscale simulation of crack propagation.
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), Article No.: 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), Article No.: 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), Article No.: 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), Article No.: 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), Article No.: 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), p. 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), Article No.: 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), p. 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), Article No.: 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), Article No.: 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), p. 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), p. 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), Article No.: 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 (Habilitation, 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), p. 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. January 2021 - 11. January 2021)
In: F. Chinesta, R. Abgrall, O. Allix, M. Kaliske (ed.): 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. January 2021 - 15. January 2021)
In: F. Chinesta, R. Abgrall, O. Allix and M. Kaliske (ed.): 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), p. 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, p. 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), Article No.: 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), p. 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), Article No.: 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), p. 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. June 2015 - 15. June 2015)
2014
- Pfaller S., Possart G., Steinmann P.:
Molecular dynamics and finite elements: an approach to couple different worlds
GAMM 2014 (Erlangen, Germany, 10. March 2014 - 14. March 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), p. 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. March 2013 - 7. March 2013)
In: Forschungszentrum Jülich GmbH, Zentralbibliothek (ed.): 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), p. 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), p. 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