On equilibrating non-periodic molecular dynamics samples for coupled particle-continuum simulations of amorphous polymers: dataset
Collection of different types
2023
Subject: Molecular dynamics; Finite element method; Multiscale modeling; Particle-continuum coupling; Simulation of polymers
DOI: 10.5281/zenodo.6868243
Details
Description
In the context of fracture simulations of polymers, the molecular mechanisms in the vicinity of the crack tip are of particular interest. Nevertheless, to keep the computational cost to a minimum, a coarser resolution must be used in the remaining regions of the numerical sample. For the specific case of amorphous polymers, the Capriccio method bridges the gap between the length and time scales involved at the different levels of resolution by concurrently coupling molecular dynamics (MD) with the finite element method (FEM). Within the scope of the Capriccio approach, the coupling to the molecular MD region introduces non-periodic, so-called stochastic boundary conditions (SBC). In
similarity to typical simulations under periodic boundary conditions (PBC), the SBC MD simulations must reach an equilibrium state before mechanical loads are exerted on the coupled systems. In this contribution, we hence extensively study the equilibration properties of non-periodic MD samples using the Capriccio method. We demonstrate that the relaxation behavior of an MD-FE coupled MD domain utilizing non-periodic boundary conditions is rather insensitive to the specific coupling parameters of the method chosen to implement the boundary conditions. The behavior of an exemplary
system equilibrated with the parameter set considered as optimal is further studied under uniaxial tension and we observe some peculiarities in view of creep and relaxation phenomena. This raises important questions to be addressed in the further development of the Capriccio method.
Publication Date: Jan. 1, 2023
Creators/Owners
Projects
Debug: Alles
Autoren: Pfaller S, Weber F, Wick C, Bauer C, Ries M
Datum: Jan. 1, 2023
Year: 2023
Beschreibung: In the context of fracture simulations of polymers, the molecular mechanisms in the vicinity of the crack tip are of particular interest. Nevertheless, to keep the computational cost to a minimum, a coarser resolution must be used in the remaining regions of the numerical sample. For the specific case of amorphous polymers, the Capriccio method bridges the gap between the length and time scales involved at the different levels of resolution by concurrently coupling molecular dynamics (MD) with the finite element method (FEM). Within the scope of the Capriccio approach, the coupling to the molecular MD region introduces non-periodic, so-called stochastic boundary conditions (SBC). In
similarity to typical simulations under periodic boundary conditions (PBC), the SBC MD simulations must reach an equilibrium state before mechanical loads are exerted on the coupled systems. In this contribution, we hence extensively study the equilibration properties of non-periodic MD samples using the Capriccio method. We demonstrate that the relaxation behavior of an MD-FE coupled MD domain utilizing non-periodic boundary conditions is rather insensitive to the specific coupling parameters of the method chosen to implement the boundary conditions. The behavior of an exemplary
system equilibrated with the parameter set considered as optimal is further studied under uniaxial tension and we observe some peculiarities in view of creep and relaxation phenomena. This raises important questions to be addressed in the further development of the Capriccio method.
Subject: Molecular dynamics; Finite element method; Multiscale modeling; Particle-continuum coupling; Simulation of polymers
Verf: 320704969
Publ-Datum: Jan. 1, 2023
Datentyp: 272444612
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Projects: <QuerySet [<Project: Fracture across Scales: Integrating Mechanics, Materials Science, Mathematics, Chemistry, and Physics (FRASCAL) (GRK 2423 FRASCAL), GRK 2423 FRASCAL, https://www.frascal.research.fau.eu/, , <p>The RTG aims to improve understanding of fracture in brittle heterogeneous materials by developing simulation methods able to capture the multiscale nature of failure. With i) its rooting in different scientific disciplines, ii) its focus on the influence of heterogeneities on fracture at different length and time scales as well as iii) its integration of highly specialised approaches into a “holistic” concept, the RTG addresses a truly challenging cross-sectional topic in mechanics of materials. Although various simulation approaches describing fracture exist for particular types of materials and specific time and length scales, an integrated and overarching approach that is able to capture fracture processes in different – and in particular heterogeneous – materials at various length and time resolutions is still lacking. Thus, we propose an RTG consisting of interdisciplinary experts from mechanics, materials science, mathematics, chemistry, and physics that will develop the necessary methodology to investigate the mechanisms underlying brittle fracture and how they are influenced by heterogeneities in various materials. The insights obtained together with the methodological framework will allow tailoring and optimising materials against fracture. The RTG will cover a representative spectrum of brittle materials and their composites, together with granular and porous materials. We will study these at length and time scales relevant to science and engineering, ranging from sub-atomic via atomic and molecular over mesoscale to macroscopic dimensions. Our modelling approaches and simulation tools are based on concepts from quantum mechanics, molecular mechanics, mesoscopic approaches, and continuum mechanics. These will be integrated into an overall framework which will represent an important step towards a virtual laboratory eventually complementing and minimising extensive and expensive experimental testing of materials and components. Within the RTG, young researchers under the supervision of experienced PAs will perform cutting-edge research on challenging scientific aspects of fracture. The RTG will foster synergies in research and advanced education and is intended to become a key element in FAU‘s interdisciplinary research areas “New Materials and Processes” and “Modelling–Simulation–Optimisation”.<br /></p>, <p>The RTG (Research Training Group) aims to improve understanding
of fracture in brittle heterogeneous materials by developing simulation
methods that are able to capture the multiscale nature of failure.
With i) its rooting in different scientific disciplines, ii) its focus
on the influence of heterogeneities on fracture at different length and
time scales as well as iii) its integration of highly specialised
approaches into a “holistic” concept, the RTG addresses a truly
challenging cross-disciplinary topic in mechanics of materials.</p>, 2019-01-01, 2023-06-30, 2027-12-31, 2027-12-31, Third Party Funds Group - Overall project, True>]>
