Publications
2023
2022
- Badal R., Friedrich M., Seutter J.:
Existence of quasi-static crack evolution for atomistic systems
In: Forces in Mechanics 9 (2022), Art.Nr.: 100138
ISSN: 2666-3597
DOI: 10.1016/j.finmec.2022.100138
- 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
- Hiemer S., Moretti P., Zapperi S., Zaiser M.:
Predicting creep failure by machine learning - which features matter?
In: Forces in Mechanics 9 (2022), Art.Nr.: 100141
ISSN: 2666-3597
DOI: 10.1016/j.finmec.2022.100141
- Jadhav D., Phansalkar D., Leyendecker S.:
Finite Element Modeling of Osteoporotic Pelvic Ring and Extension of Project P9 into temporal adaptivity
conference, 2nd RTG Retreat of FRASCAL (Bad Windsheim, 5. Mai 2022 - 6. Mai 2022)
- 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., Moretti P., Zahn D.:
Molecular Simulations and Network Analyses of Surface/Interface Effects in Epoxy Resins: How Bonding Adapts to Boundary Conditions
In: Polymers 14 (2022), S. 4069
ISSN: 2073-4360
DOI: 10.3390/polym14194069
- 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)
- Kumar P., Steinmann P., Mergheim J.:
A graded interphase enhanced phase-field approach for modeling fracture in polymer composites
In: Forces in Mechanics 9 (2022), Art.Nr.: 100135
ISSN: 2666-3597
DOI: 10.1016/j.finmec.2022.100135
- Lakshmipathy T., Steinmann P., Bitzek E.:
LEFM is agnostic to geometrical nonlinearities arising at atomistic crack tips
In: Forces in Mechanics 9 (2022), S. 100127
ISSN: 2666-3597
DOI: 10.1016/j.finmec.2022.100127
- 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
- Laurien M., Javili A., Steinmann P.:
Peridynamic modeling of nonlocal degrading interfaces in composites
In: Forces in Mechanics (2022), S. 100124
ISSN: 2666-3597
DOI: 10.1016/j.finmec.2022.100124
- 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
- Qu M., Fang J., Mu C., Li Y., Huang S., Han L., Hiemer S., Xu W., Qin Y.:
A novel study on the sandwich‐structure strain sensor using ethylene‐vinyl acetate‐based hot‐melt adhesive mesh web: Fabrication, properties, and modeling
In: Journal of Applied Polymer Science (2022)
ISSN: 0021-8995
DOI: 10.1002/app.53209
- 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
- Ritter J., Shegufta S., Steinmann P., Zaiser M.:
An energetically consistent surface correction method for bond-based peridynamics
In: Forces in Mechanics 9 (2022), Art.Nr.: 100132
ISSN: 2666-3597
DOI: 10.1016/j.finmec.2022.100132
- Ritter J., Zaiser M.:
High Strain Rate Compressive Failure of Porous Brittle Snow Microstructures Simulated by Peridynamics
EGU General Assembly 2022 (Vienna, 23. Mai 2022 - 27. Mai 2022)
In: European Geosciences Union (EGU) (Hrsg.): EGU General Assembly 2022 2022
DOI: 10.5194/egusphere-egu22-12376
- Singh S., Pflug L., Mergheim J., Stingl M.:
Robust design optimization for enhancing delamination resistance of composites
In: International Journal for Numerical Methods in Engineering (2022)
ISSN: 0029-5981
DOI: 10.1002/nme.7168
- 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
- Spannraft L., Possart G., Steinmann P., Mergheim J.:
Generalized interfaces enabling macroscopic modeling of structural adhesives and their failure
In: Forces in Mechanics 9 (2022), Art.Nr.: 100137
ISSN: 2666-3597
DOI: 10.1016/j.finmec.2022.100137
- 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
- Wick C., Topraksal E., Smith DM., Smith AS.:
Evaluating the predictive character of the method of constrained geometries simulate external force with density functional theory
In: Forces in Mechanics 9 (2022), Art.Nr.: 100143
ISSN: 2666-3597
DOI: 10.1016/j.finmec.2022.100143
- 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.:
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., 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., 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 SA., 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 SA., 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
