Bauer, Christof, M.Sc.
Christof Bauer, M. Sc.
Teilprojekt P6 - Fracture in Thermoplastics: Discrete-to-Continuum
(Drittmittelfinanzierte Gruppenförderung – Teilprojekt)Titel des Gesamtprojektes: Skalenübergreifende Bruchvorgänge: Integration von Mechanik, Materialwissenschaften, Mathematik, Chemie und Physik (FRASCAL)
Laufzeit: 2. Januar 2019 - 30. Juni 2023
Mittelgeber: DFG / Graduiertenkolleg (GRK)
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.
Accelerating molecular dynamics simulations by a hybrid molecular dynamics-continuum mechanical approach
In: Soft Materials (2022)
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Combined continuum mechanics and molecular dynamics approach for uniaxial deformation of a thermoplastic polymer
In: Proceedings in Applied Mathematics and Mechanics 20 (2021)