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Computational design of polymer thin films for flexible sensor devices

Project Description

Ferroelectric (FE) materials offer many useful properties and are employed in various devices, including nonvolatile memory, capacitors, sensors and actuators. Organic FE materials have many advantages over ceramic FE materials including inexpensive processability, compatibility with a range of substrates, and flexibility. Poly(vinylidene difluoride), or PVDF, is the FE polymer with the highest known remnant polarization and also exhibits good solvent compatibility and thermal stability. PVDF has several crystalline polymorphs, of which the beta-phase has the optimal FE properties for electronic devices. However, the alpha phase, which is not FE, tends to crystallise under most conditions. The aim of this project is to use computer simulations to investigate the effect of a surface on the polymorph formation.

One of the key challenges in simulating these types of systems is the different length and time scales involved and this requires a multiscale modelling approach. This project will use a combination of quantum and classical molecular simulation techniques, and will involve collaboration with experimental groups. Research findings will be important for a wide range of applications using polymer thin films or polymer composites.

In addition to undertaking cutting edge research, students are also registered for the Postgraduate Certificate in Researcher Development (PGCert), which is a supplementary qualification that develops a student’s skills, networks and career prospects.

Information about the host department can be found by visiting:

Funding Notes

This PhD project is initially offered on a self-funding basis. It is open to applicants with their own funding, or those applying to funding sources. However, excellent candidates will be eligible to be considered for a University scholarship.

Students applying should have (or expect to achieve) a minimum 2.1 undergraduate degree in a relevant engineering/science discipline, and be highly motivated to undertake multidisciplinary research. Experience in a UNIX/Linux environment, and with electronic structure or molecular dynamics simulations, is desirable although not essential.

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