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Title [sv]
Flerskalig modellering av polymer
Title [en]
Multiscale modelling of polymer-metal interfaces
Abstract [sv]

Om projektet

Det huvudsakliga syftet med projektet är att utveckla och implementera en fysikaliskt-baserad flernivåmodell för att förutse de mekaniska egenskaperna hos gränsskikt mellan polymer- och metallfilmer. Den föreslagna modellen kommer att förlita sig på konstitutiva data från atombaserad Monte Carlo och molekyldynamik modellering som ger insikt i hur tillverkningsprocessen påverkar atomernas ordning vid gränsskiktet och dess vidhäftning.Sådan information kommer att användas för att formulera en kohesiv zon modell som beskriver gränsskiktets hållfasthetsegenskaper och kan implementeras i ett finita element program. I projektet studeras specifikt gränsskikt mellan tunna aluminium- och polyetylenfilmer som finns i dryckesförpackningar som barriärer för att förhindra läckage och säkerställa innehållets kvalitet.

Resultatet av projektet förväntas vara ett robust och tillförlitlig flerskaligt modelleringsverktyg som används för att beräkna vidhäftningen i polymer-metalliska gränsskiktet samt att optimera produktionsinställningar för att kunna uppnå önskad vidhäftning. Projektet genomförs genom en två-årig deltidsvistelse vid Tetra Pak.

Abstract [en]

About the project

The main objective is to develop and implement a physically well-founded multiscale modelling approach for predicting the strength of polymer-metal interfaces. The suggested approach relies on results from atomistic Monte Carlo and molecular dynamics modelling that will be used to investigate how production process related state variables (e.g. pressure and thermal cycles) affect the atomic arrangements at the interfaces, as well as the interfacial strength and fracture properties.

Such data will be translated into a cohesive zone model that describes the interfacial fracture properties and can be implemented in finite element software. To validate the predictability of the cohesive zone model we will conduct experimental peel tests. The modelling target of the project corresponds to interfaces between thin aluminium and polyethylene foils that act as barriers in beverage containers to ensure their integrity and the quality of the content.

The expected outcome is a reliable multiscale modelling approach that can be used to predict the interfacial strength of polymer-metal interfaces and to optimize the manufacturing settings to obtain desired interfacial properties. The project is performed in the form of a part-time affiliation at Tetra Pak.

Publications (1 of 1) Show all publications
Frostenson, C. M., Granhed, E. J., Shukla, V., Olsson, P. A., Schröder, E. & Hyldgaard, P. (2022). Hard and soft materials: putting consistent van der Waals density functionals to work. Electronic Structure, 4(1), Article ID 014001.
Open this publication in new window or tab >>Hard and soft materials: putting consistent van der Waals density functionals to work
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2022 (English)In: Electronic Structure, E-ISSN 2516-1075, Vol. 4, no 1, article id 014001Article in journal (Refereed) Published
Abstract [en]

We present the idea and illustrate potential benefits of having a tool chain of closely related regular, unscreened and screened hybrid exchange–correlation (XC) functionals, all within the consistent formulation of the van der Waals density functional (vdW-DF) method (Hyldgaard et al (2020 J. Phys.: Condens. Matter 32 393001)). Use of this chain of nonempirical XC functionals allows us to map when the inclusion of truly nonlocal exchange and of truly nonlocal correlation is important. Here we begin the mapping by addressing hard and soft material challenges: magnetic elements, perovskites, and biomolecular problems. We also predict the structure and polarization for a ferroelectric polymer. To facilitate this work and future broader explorations, we present a stress formulation for spin vdW-DF and illustrate the use of a simple stability-modeling scheme. The modeling supplements density functional theory (DFT) (with a specific XC functional) by asserting whether the finding of a soft mode (an imaginary-frequency vibrational mode, ubiquitous in perovskites and soft matter) implies an actual DFT-based prediction of a low-temperature transformation.
Place, publisher, year, edition, pages
Institute of Physics Publishing (IOPP), 2022
Keywords
range-separated hybrid, spin vdW-DF, stress, stabillity modeling, perovskites, ferroelectric polymers
National Category
Condensed Matter Physics
Identifiers
urn:nbn:se:mau:diva-49517 (URN)10.1088/2516-1075/ac4468 (DOI)000775157800001 ()2-s2.0-85123706580 (Scopus ID)
Funder
Swedish Foundation for Strategic Research, IMF17-0324 SM17-0020Swedish Research Council, 2016-04162Swedish Research Council, 2018-03964Swedish Research Council, 2020-04997Swedish Foundation for Strategic Research, SM17-0020Vinnova, 2020-05179
Available from: 2022-01-20 Created: 2022-01-20 Last updated: 2024-06-04Bibliographically approved
Co-InvestigatorOlsson, Pär A T
Coordinating organisation
Malmö University, Faculty of Technology and Society (TS), Department of Materials Science and Applied Mathematics (MTM)
Funder
Period
2018-04-01 － 2020-03-31
National Category
Materials Engineering
Identifiers
DiVA, id: project:2489

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