Publications

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.:
  Characterization and modeling of polymer nanocomposites across the scales - A comprehensive approach covering the mechanical behavior of matrix, filler, and interphase (Dissertation, 2023)
  DOI: 10.25593/opus4-fau-23638
• 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
• Zhao W.:
  Multiscale modeling of the fracture behavior of glassy polymers across the atomistic and continuum scale (Dissertation, 2023)
  DOI: 10.25593/open-fau-401

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.:
  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