A density functional theory study of poly(vinylidene difluoride) crystalline phases

Francesco Pelizza; Karen Johnston

doi:10.1016/j.polymer.2019.121585

A density functional theory study of poly(vinylidene difluoride) crystalline phases

Francesco Pelizza, Karen Johnston

Chemical And Process Engineering

Research output: Contribution to journal › Article › peer-review

16 Citations (Scopus)

257 Downloads (Pure)

Abstract

The structure and energetics of crystalline phases of poly(vinylidene difluoride) were investigated using density functional theory (DFT). In particular, we present data on non-polar analogues of the β and γ phases that have not yet been experimentally characterised. The results from a variety of exchange and correlation functionals were compared and it was found that van der Waals (vdW) interactions have an important effect on the calculated crystal structures. While the relative phase energies were not strongly dependent on the functional, the cohesive energies were significantly affected.

Original language	English
Article number	121585
Number of pages	6
Journal	Polymer
Volume	179
Early online date	26 Jun 2019
DOIs	https://doi.org/10.1016/j.polymer.2019.121585
Publication status	Published - 28 Sept 2019

UN SDGs

This output contributes to the following UN Sustainable Development Goals (SDGs)

SDG 9 Industry, Innovation, and Infrastructure

Keywords

polymers
polymorphs
polarisation

Access to Document

10.1016/j.polymer.2019.121585

Pelizza-Johnston-Polymer-2019-A-density-functional-theory-study-of-poly-vinylidene-difluoride-crystallineAccepted author manuscript, 3.56 MB

Multiscale modelling of hybrid materials: ferroelectric polymer thin films
Johnston, K. (Principal Investigator) & Pelizza, F. (Post Grad Student)
1/10/14 → 30/09/17
Project: Research Studentship - Internally Allocated

Data for: "A density functional theory study of PVDF crystalline phases."
Pelizza, F. (Creator) & Johnston, K. (Creator), University of Strathclyde, 17 Jun 2019
DOI: 10.15129/1108dcba-bc75-42ef-a0ce-b95a89284e01
Dataset

ARCHIE-WeSt (UOSHPC)
Martin, R. (Manager)
University Of Strathclyde
Facility/equipment: Facility

A van der Waals density functional theory study of poly(vinylidene difluoride) crystalline phases
Pelizza, F., Smith, B. & Johnston, K., 31 Oct 2016, In: European Physical Journal - Special Topics. 225, 8, p. 1733-1742 10 p.
Research output: Contribution to journal › Article › peer-review

Open Access
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12 Link opens in a new tab Citations (Scopus)

143 Downloads (Pure)

Cite this

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title = "A density functional theory study of poly(vinylidene difluoride) crystalline phases",

abstract = "The structure and energetics of crystalline phases of poly(vinylidene difluoride) were investigated using density functional theory (DFT). In particular, we present data on non-polar analogues of the β and γ phases that have not yet been experimentally characterised. The results from a variety of exchange and correlation functionals were compared and it was found that van der Waals (vdW) interactions have an important effect on the calculated crystal structures. While the relative phase energies were not strongly dependent on the functional, the cohesive energies were significantly affected.",

keywords = "polymers, polymorphs, polarisation",

author = "Francesco Pelizza and Karen Johnston",

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doi = "10.1016/j.polymer.2019.121585",

language = "English",

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journal = "Polymer",

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T1 - A density functional theory study of poly(vinylidene difluoride) crystalline phases

AU - Pelizza, Francesco

AU - Johnston, Karen

PY - 2019/9/28

Y1 - 2019/9/28

N2 - The structure and energetics of crystalline phases of poly(vinylidene difluoride) were investigated using density functional theory (DFT). In particular, we present data on non-polar analogues of the β and γ phases that have not yet been experimentally characterised. The results from a variety of exchange and correlation functionals were compared and it was found that van der Waals (vdW) interactions have an important effect on the calculated crystal structures. While the relative phase energies were not strongly dependent on the functional, the cohesive energies were significantly affected.

AB - The structure and energetics of crystalline phases of poly(vinylidene difluoride) were investigated using density functional theory (DFT). In particular, we present data on non-polar analogues of the β and γ phases that have not yet been experimentally characterised. The results from a variety of exchange and correlation functionals were compared and it was found that van der Waals (vdW) interactions have an important effect on the calculated crystal structures. While the relative phase energies were not strongly dependent on the functional, the cohesive energies were significantly affected.

KW - polymers

KW - polymorphs

KW - polarisation

U2 - 10.1016/j.polymer.2019.121585

DO - 10.1016/j.polymer.2019.121585

M3 - Article

SN - 0032-3861

VL - 179

JO - Polymer

JF - Polymer

M1 - 121585

ER -

A density functional theory study of poly(vinylidene difluoride) crystalline phases

Abstract

UN SDGs

Keywords

Access to Document

Fingerprint

Projects

Multiscale modelling of hybrid materials: ferroelectric polymer thin films

Datasets

Data for: "A density functional theory study of PVDF crystalline phases."

Equipment

ARCHIE-WeSt (UOSHPC)

Research output

A van der Waals density functional theory study of poly(vinylidene difluoride) crystalline phases

Cite this