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Polyvinyl fluoride: Predicting polarization in a complex soft matter system

Frostenson, Carl ; Olsson, Pär LU and Hyldgaard, Per (2024) In Physical Review Materials 8.
Abstract
We use first-principle density functional theory (DFT) to predict properties for semicrystalline polyvinyl fluoride (PVF) and compare with polyvinylidiene fluoride. We note that the crystalline regions of PVF are complex in the sense that we lack a complete experimental characterization of the detailed atomic organization. We therefore turn to DFT to predict both the structure and associated materials properties, illustrating a possible work flow for complex soft-matter modeling. We rely on the nonempirical consistent-exchange van der Waals density functional version [K. Berland and P. Hyldgaard, Phys. Rev. B 89, 035412 (2014)] and identify plausible ground-state and excited-state motifs. From there we predict the elastic response of the... (More)
We use first-principle density functional theory (DFT) to predict properties for semicrystalline polyvinyl fluoride (PVF) and compare with polyvinylidiene fluoride. We note that the crystalline regions of PVF are complex in the sense that we lack a complete experimental characterization of the detailed atomic organization. We therefore turn to DFT to predict both the structure and associated materials properties, illustrating a possible work flow for complex soft-matter modeling. We rely on the nonempirical consistent-exchange van der Waals density functional version [K. Berland and P. Hyldgaard, Phys. Rev. B 89, 035412 (2014)] and identify plausible ground-state and excited-state motifs. From there we predict the elastic response of the crystalline motifs, and an upper limit estimate of the PVF polarization at room temperature. (Less)
Please use this url to cite or link to this publication:
author
; and
organization
publishing date
type
Contribution to journal
publication status
published
subject
in
Physical Review Materials
volume
8
article number
115603
pages
14 pages
publisher
American Physical Society
external identifiers
  • scopus:85208663084
ISSN
2475-9953
DOI
10.1103/PhysRevMaterials.8.115603
language
English
LU publication?
yes
id
6f295073-65dd-416f-8451-651ee45c6d5c
date added to LUP
2024-11-06 06:46:35
date last changed
2025-04-04 13:54:28
@article{6f295073-65dd-416f-8451-651ee45c6d5c,
  abstract     = {{We use first-principle density functional theory (DFT) to predict properties for semicrystalline polyvinyl fluoride (PVF) and compare with polyvinylidiene fluoride. We note that the crystalline regions of PVF are complex in the sense that we lack a complete experimental characterization of the detailed atomic organization. We therefore turn to DFT to predict both the structure and associated materials properties, illustrating a possible work flow for complex soft-matter modeling. We rely on the nonempirical consistent-exchange van der Waals density functional version [K. Berland and P. Hyldgaard, Phys. Rev. B 89, 035412 (2014)] and identify plausible ground-state and excited-state motifs. From there we predict the elastic response of the crystalline motifs, and an upper limit estimate of the PVF polarization at room temperature.}},
  author       = {{Frostenson, Carl and Olsson, Pär and Hyldgaard, Per}},
  issn         = {{2475-9953}},
  language     = {{eng}},
  month        = {{11}},
  publisher    = {{American Physical Society}},
  series       = {{Physical Review Materials}},
  title        = {{Polyvinyl fluoride: Predicting polarization in a complex soft matter system}},
  url          = {{https://lup.lub.lu.se/search/files/199139036/Frostenson_2024.pdf}},
  doi          = {{10.1103/PhysRevMaterials.8.115603}},
  volume       = {{8}},
  year         = {{2024}},
}