Bauer, Christof, M.Sc.
Christof Bauer, M. Sc.
Teilprojekt P6 - Fracture in Thermoplastics: Discrete-to-Continuum
(Third Party Funds Group – Sub project)
Overall project: Fracture across Scales: Integrating Mechanics, Materials Science, Mathematics, Chemistry, and Physics (FRASCAL)
Project leader: ,
Project members: , , ,
Start date: 2. January 2019
End date: 30. June 2023
Extension Date: 31. December 2027
Acronym: GRK2423 - P6
Funding source: DFG / Graduiertenkolleg (GRK)
URL: https://www.frascal.research.fau.eu/home/research/p-6-fracture-in-thermoplastics-discrete-to-continuum/
Abstract:
Nanocomposites have great potential for various applications since their properties may be tailored to particular needs. One of the most challenging fields of research is the investigation of mechanisms in nanocomposites which improve for instance the fracture toughness even at very low filler contents. Several failure processes may occur like crack pinning, bi-furcation, deflections, and separations. Since the nanofiller size is comparable to the typical dimensions of the monomers of the polymer chains, processes at the level of atoms and molecules have to be considered to model the material behaviour properly. In contrast, a pure particle-based description becomes computationally prohibitive for system sizes relevant in engineering. To overcome this, only e.g. the crack tip shall be resolved to the level of atoms or superatoms in a coarse-graining (CG) approach.
Thus, this project aims to extend the recently developed multiscale Capriccio method to adaptive particle-based regions moving within the continuum. With such a tool at hand, only the vicinity of a crack tip propagating through the material has to be described at CG resolution, whereas the remaining parts may be treated continuously with significantly less computational effort.
Publications:
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
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2023
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
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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
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2022
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
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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
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2021
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
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