The post you are reporting:
'I reckon the answer lies in perpetual motion. '
Must tell son to give up PHd in Physics (Imperial).
Research Achievements
Increasing the power conversion efficiency of organic solar cells will require new materials.
The current lack of understanding of the relationship between chemical structure
and device performance limits rational material design. My research is developing computational
modelling methods to understand this relationship, and to apply these novel
methods to the development of new materials.
I have developed a quantum chemical technique to accurately predict the electron
acceptor energies of fullerene adducts. These methods also allow an explicit calculation
of the implicit energetic disorder in isomeric mixes, which is believed to be a major factor
limiting the electron mobility in higher adduct acceptors and thus solar cell performance.
Initially validating the calculations against existing materials, I built an experimental
setup for differential pulse voltammetry. This was used to investigate the effect
of isomeric disorder on higher adduct fullerenes, including an alternative acceptor synthesised
by Plextronics and used in state of the art efficiency devices. The measurements
went beyond those currently published in the literature.
I then extended the calculations to a combinatorial sift through hypothesised structures,
adapting and developing computational combinatorial chemistry techniques in their
first application to organic electronic materials. Over 500 candidate fullerene based adducts
were assessed, identifying a promising chemical family that was chosen for synthesis by
the Heeney group in the chemistry department at Imperial College. Only analytic quantities
of the material have so far been produced, but experimental voltammetry indicates
that they indeed display the increased acceptor energy level predicted by calculation.
Other promising candidates and being synthesised by collaborators in SCUT in
Guangzhou.
I have developed new empirical force fields to describe interactions between the polyfluorene
family of semiconducting polymers based on detailed quantum chemical calculations.
This family of polymers displays large variations in behaviour which have been
linked to micro-phase morphologies. In particular, a set of side-chain substituted polymers
made by Sumitomo Chemical Co. Ltd display large orders of magnitude increase
in electrical conductivity upon small structural changes. Molecular Dynamics studies of
these materials have directly informed on the nature of this structural relationship, and
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offer direct assistance in the design or improvement of new organic polymers.
In a recent and ongoing collaboration with Konarka and Cardiff University I have been
working on modelling methods to explain variations in crystal structure and solar cell
performance of a high mobility bridge dithiophene polymer upon a single heteroatom
substitution. Understanding this effect will suggest possible chemical modifications in
other materials which may increase their performance.
Research Plan
I plan to extend my methods of design and development of new fullerenes. This will
consist of extending the methods to analyse solubility, exciton splitting energy and electron
mobility through molecular dynamics and charge transfer simulations. Validation of
these simulations will be achieved by collaborations with experimental groups and companies
with novel fullerenes. I will extend my combinatorial sift to look at a greater range
of more exotic chemistries, and disseminate this knowledge through talks, papers and by
fostering collaborations with synthetic chemistry groups to look at promising new materials.
I will publish these methods as an open source code for use by other research groups
and companies and as a graphically friendly teaching tool for out reach.
I will contribute to a tool to simulate X-ray diffraction spectra used to aid solution
of organic electronic polymer structures with Cardiff University. Additional validation
of molecular dynamics simulations will be made against neutrino scattering data from a
collaboration with Universidad Politecnico de Cartagena.
I will extend my molecular dynamics work on the Polyfluorene copolymers and bridged
dithiophene polymers to explain the observed effects of side chain structure on mobility.
This will lead to suggested side chain modifications for other organic electronic materials
to optimise packing and charge transfer performance.
Research Skills & Abilities
I have written simulation codes in C and C++. Based on the large and complex GROMACS codebase,
I have written significant molecular dynamics analysis tools and simulation set up
tools. I have written my own tools for the creation, monitoring, manipulation and analysis
of quantum chemical calculations. I have supervised new students in the use of quantum
chemical and molecular dynamics packages and methods.
Languages C, C++, Python, BASH scripting, R, PHP, make
Packages GROMACS, Gaussian 03/09, Turbomole, TINKER
Systems Linux (Desktop, Server, High Performance Computing Clusters), SGI Altix
Experimental Differential Pulse Voltammetry experimental setup & use,
Time of Flight sample preparation, experimental setup & preamp construction
Clean Room, Glove Box, Class 4 Laser user
Polarised light microscopy, varying temperature microscopy
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Public Engagement
As a member of the Thomas Young Centre for materials simulation I gave a winning lay
audience talk for the student day in December 2009. Following this, I have been interviewed
by the BBC's Gareth Mitchell for the Imperial podcast discussing organic electronics.
I am currently collaborating with the Naked Scientists on a future special web & radio
programme on photovoltaics.
Research Collaborations
Plextronics Inc. Calculations and voltammetry on novel electron acceptors. Research conducted 2010-
on new materials provided by the company under MTA.
Konarka GmBH Investigating relationship between structure and molecular packing of bridged 2009-
dithiophenes. Part of a formal collaboration funded by Konarka and the Carbon Trust.
Universidad Politecnico de Cartagena Neutron Scattering modelling 2009-
Cardiff University Modelling polymers for X-ray structure solution 2009-
ECUST, Shanghai, China Design of novel fullerenes. Chemical structures provided for synthetic 2008-
effort.
ICIQ, Tarragona, Spain Modelling of novel fullerene acceptor. Research and measurement on ma- 2008-
terial provided.
MPIP Mainz Empirical force fields through quantum chemical calculations, included a two week 2007-
visit funded by MPIP.
Sumitomo Chemical Co. Ltd Polyfluorene derivatives for organic laser applications. Research 2007-
conducted on new materials provided to Imperial under MTA.
Bath University Method development for charge transfer simulations in polymers 2005-2007
Grants & awards
Award for best presentation, Thomas Young Centre student day 2009
EPSRC DTA Studentship (50%) supplemented by research scholarship from BP Solar 2007-2010
Scholarship for UROP research project. Funded via research grant from BP Solar to Jenny 2005
Nelson and Donal Bradley.
Publications
I have so far published 7 peer reviewed papers. According to a Web of Science citation
report, my papers have been cited 24 times so far in 2010 and 25 times in 2009. Overall I
have been cited 66 times, with an h-index of 5. A full list of publications appears below.
In Preparation
These are based on chapters in my PhD thesis
Apart from that he has been doing bugger all as far as I can understand?
(Oh. N.B. The Open source code bit. Way to go!)