Publications

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
• Esfandiary N., Zaiser M., Moretti P.:
  Statistical aspects of interface adhesion and detachment of hierarchically patterned structures
  In: Journal of Statistical Mechanics-Theory and Experiment 2022 (2022)
  ISSN: 1742-5468
  DOI: 10.1088/1742-5468/ac52a4
• Font-Clos F., Zanchi M., Hiemer S., Bonfanti S., Guerra R., Zaiser M., Zapperi S.:
  Predicting the failure of two-dimensional silica glasses
  In: Nature Communications 13 (2022)
  ISSN: 2041-1723
  DOI: 10.1038/s41467-022-30530-1
• 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
• Kumar P., Phansalkar D., Mergheim J., Leyendecker S., Steinmann P.:
  Computational Fracture Modeling in Heterogeneous Materials - Recent Advances and Future Challenges
  conference, WCCM-APCOM 15th World Congress on Computational Mechanics & 8th Asian Pacific Congress on Computational Mechanics (Yokohama (online), 31. Juli 2022 - 5. August 2022)
• Laurien M., Javili A., Steinmann P.:
  A nonlocal interface approach to peridynamics exemplified by continuum‐kinematics‐inspired peridynamics
  In: International Journal for Numerical Methods in Engineering (2022)
  ISSN: 0029-5981
  DOI: 10.1002/nme.6975
• Phansalkar D., Weinberg K., Ortiz M., Leyendecker S.:
  A spatially adaptive phase-field model of fracture
  In: Computer Methods in Applied Mechanics and Engineering 395 (2022)
  ISSN: 0045-7825
  DOI: 10.1016/j.cma.2022.114880
• 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., 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
• Smith R., Lesueur M., Kelka U., Poulet T., Köhn D.:
  Using fractured outcrops to calculate permeability tensors: implications for geothermal fluid flow and the influence of seismic-scale faults
  In: Geological Magazine (2022)
  ISSN: 0016-7568
  DOI: 10.1017/S0016756822000309
• Trishin S., Müller T., Rolf D., Lotze C., Rietsch P., Eigler S., Meyer B., Franke KJ.:
  Resolution of Intramolecular Dipoles and a Push-Back Effect of Individual Molecules on a Metal Surface
  In: Journal of Physical Chemistry C (2022)
  ISSN: 1932-7447
  DOI: 10.1021/acs.jpcc.2c00334
• Wolf P., Wick C., Mehler J., Blaumeiser D., Schötz S., Bauer T., Libuda J., Smith D., Smith AS., Haumann M.:
  Improving the Performance of Supported Ionic Liquid Phase Catalysts for the Ultra-Low-Temperature Water Gas Shift Reaction Using Organic Salt Additives
  In: ACS Catalysis 12 (2022), S. 5661-5672
  ISSN: 2155-5435
  DOI: 10.1021/acscatal.1c05979

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
• Birang Oskouei S., Park HS., Smith AS., Steinmann P.:
  Atomistic configurational forces in crystalline fracture
  In: Forces in Mechanics 4 (2021), S. 100044
  ISSN: 2666-3597
  DOI: 10.1016/j.finmec.2021.100044
• Birang Oskouei S., Smith AS., Steinmann P.:
  Phonon-based thermal configurational forces: Definitions and applications in rupture of semiconductors
  In: Engineering Fracture Mechanics 257 (2021), Art.Nr.: 108014
  ISSN: 0013-7944
  DOI: 10.1016/j.engfracmech.2021.108014
• Birang Oskouei S., Smith AS., Steinmann P.:
  Configurational Forces in Bond Order Potentials
  In: Proceedings in Applied Mathematics and Mechanics 21 (2021)
  ISSN: 1617-7061
  DOI: 10.1002/pamm.202100160
• Birang Oskouei S., Steinmann P.:
  Discrete configurational mechanics for the computational study of atomistic fracture mechanics
  In: Forces in Mechanics 2 (2021), S. 100009
  ISSN: 2666-3597
  DOI: 10.1016/j.finmec.2020.100009
• Hiemer S., Zapperi S.:
  From mechanism-based to data-driven approaches in materials science
  In: Materials Theory 5 (2021), Art.Nr.: 4
  ISSN: 2509-8012
  DOI: 10.1186/s41313-021-00027-3
• Hosseini S., Moretti P., Konstantinidis D., Zaiser M.:
  Beam network model for fracture of materials with hierarchical microstructure
  In: International Journal of Fracture (2021)
  ISSN: 1573-2673
  DOI: 10.1007/s10704-020-00511-w
• Konrad J., Meißner RH., Bitzek E., Zahn D.:
  A Molecular Simulation Approach to Bond Reorganization in Epoxy Resins: From Curing to Deformation and Fracture
  In: ACS Polymers Au (2021), Art.Nr.: acspolymersau.1c00016
  ISSN: 2694-2453
  DOI: 10.1021/acspolymersau.1c00016
• Konrad J., Zahn D.:
  Assessing the mechanical properties of molecular materials from atomic simulation
  In: AIMS Materials Science 8 (2021), S. 867-880
  ISSN: 2372-0468
  DOI: 10.3934/matersci.2021053
• Kumar P., Mergheim J.:
  Size Effects in Computational Homogenization of Polymer Nano-Composites
  In: Proceedings in Applied Mathematics & Mechanics 2021
  DOI: 10.1002/pamm.202000047
  URL: https://onlinelibrary.wiley.com/doi/abs/10.1002/pamm.202000047
• Kumar P., Steinmann P., Mergheim J.:
  Enhanced computational homogenization techniques for modelling size effects in polymer composites
  In: Computational Mechanics (2021)
  ISSN: 0178-7675
  DOI: 10.1007/s00466-021-02037-x
• Livraghi M., Höllring K., Wick C., Smith DM., Smith AS.:
  An Exact Algorithm to Detect the Percolation Transition in Molecular Dynamics Simulations of Cross-Linking Polymer Networks
  In: Journal of Chemical Theory and Computation (2021), Art.Nr.: acs.jctc.1c00423
  ISSN: 1549-9618
  DOI: 10.1021/acs.jctc.1c00423
• Lorenz P., Wullschläger F., Rüter A., Meyer B., Hirsch A.:
  Tunable Photoswitching in Norbornadiene (NBD)/Quadricyclane (QC) – Fullerene Hybrids
  In: Chemistry - A European Journal (2021)
  ISSN: 0947-6539
  DOI: 10.1002/chem.202102109
• 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
• Schmidt I., Albert J., Ritthaler M., Papastavrou A., Steinmann P.:
  Bone fracture healing within a continuum bone remodelling framework
  In: Computer Methods in Biomechanics and Biomedical Engineering (2021)
  ISSN: 1025-5842
  DOI: 10.1080/10255842.2021.1998465
• Schmidt I., Papastavrou A., Steinmann P.:
  Concurrent consideration of cortical and cancellous bone within continuum bone remodelling
  In: Computer Methods in Biomechanics and Biomedical Engineering (2021)
  ISSN: 1025-5842
  DOI: 10.1080/10255842.2021.1880573
• Singh S., Pflug L., Stingl M.:
  Material optimization to enhance delamination resistance of composite structures using viscous regularization
  In: Computer Methods in Applied Mechanics and Engineering (2021)
  ISSN: 0045-7825
  DOI: 10.1016/j.cma.2021.113881
  URL: https://www.sciencedirect.com/science/article/pii/S0045782521002188
• Singh S., Stingl M.:
  Material optimization for controlling interfacial damage in composite structures
  In: Proceedings in Applied Mathematics and Mechanics 20 (2021)
  ISSN: 1617-7061
  DOI: 10.1002/pamm.202000344
• Steinmann P., Smith AS., Birang Oskouei S., Birang E., McBride A., Javili A.:
  Atomistic two-, three- and four-body potentials. Spatial and material settings
  In: Journal of the Mechanics and Physics of Solids 154 (2021), Art.Nr.: 104507
  ISSN: 0022-5096
  DOI: 10.1016/j.jmps.2021.104507
• Theil S., Fleischmann M., Gupta R., Rost F., Wullschläger F., Sharma S., Meyer B., Shallcross S.:
  General relation between stacking order and Chern index: A topological map of minimally twisted bilayer graphene
  In: Physical Review B 104 (2021)
  ISSN: 0163-1829
  DOI: 10.1103/PhysRevB.104.125412
• 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

• Colón Quintana JL., Hiemer S., Granda Duarte N., Osswald T.:
  Implementation of shear thinning behavior in the fused filament fabrication melting model: Analytical solution and experimental validation
  In: Additive Manufacturing (2020), Art.Nr.: 101687
  ISSN: 2214-7810
  DOI: 10.1016/j.addma.2020.101687
• Davydov D., Kronbichler M.:
  Algorithms and Data Structures for Matrix-Free Finite Element Operators with MPI-Parallel Sparse Multi-Vectors
  In: ACM Transactions on Parallel Computing 7 (2020), S. 1-30
  ISSN: 2329-4949
  DOI: 10.1145/3399736
• Esfandiary S., Safari A., Renner J., Moretti P., Muñoz MÁ.:
  Anomalous Lifshitz dimension in hierarchical networks of brain connectivity
  In: Physical Review Research 2 (2020), Art.Nr.: 043291
  ISSN: 2643-1564
  DOI: 10.1103/PhysRevResearch.2.043291
• Meißner RH., Konrad J., Boll B., Fiedler B., Zahn D.:
  Molecular Simulation of Thermosetting Polymer Hardening: Reactive Events Enabled by Controlled Topology Transfer
  In: Macromolecules (2020)
  ISSN: 0024-9297
  DOI: 10.1021/acs.macromol.0c02222
• Papastavrou A., Schmidt I., Deng K., Steinmann P.:
  On age-dependent bone remodeling
  In: Journal of Biomechanics (2020), Art.Nr.: 109701
  ISSN: 0021-9290
  DOI: 10.1016/j.jbiomech.2020.109701
• Papastavrou A., Schmidt I., Steinmann P.:
  On biological availability dependent bone remodeling
  In: Computer Methods in Biomechanics and Biomedical Engineering (2020)
  ISSN: 1025-5842
  DOI: 10.1080/10255842.2020.1736050
• 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
• Ritter J., Löwe H., Gaume J.:
  Microstructural controls of anticrack nucleation in highly porous brittle solids
  In: Scientific Reports 10 (2020), Art.Nr.: 12383
  ISSN: 2045-2322
  DOI: 10.1038/s41598-020-67926-2
• Spannraft L., Ekh M., Larsson F., Runesson K., Steinmann P.:
  Grain boundary interaction based on gradient crystal inelasticity and decohesion
  In: Computational Materials Science 178 (2020), Art.Nr.: 109604
  ISSN: 0927-0256
  DOI: 10.1016/j.commatsci.2020.109604

2019

• Hosseini S., Moretti P., Zaiser M.:
  A Beam Network Model Approach to Strength Optimization of Disordered Fibrous Materials
  In: Advanced Engineering Materials (2019), Art.Nr.: 1901013
  ISSN: 1438-1656
  DOI: 10.1002/adem.201901013
• 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
• Spannraft L., Mergheim J., Steinmann P.:
  Implementation of generalized mechanical interfaces
  In: Proceedings in Applied Mathematics and Mechanics 19 (2019)
  ISSN: 1617-7061
  DOI: 10.1002/pamm.201900031
• Topic N., Pöschel T.:
  Inelastic collapse of perfectly inelastic particles
  In: Communications Physics (2019)
  ISSN: 2399-3650
  DOI: 10.1038/s42005-019-0184-y