Research Profile - Department of Materials Science and Metallurgy ...

James Elliott
Lecturer
MA University of Cambridge
PhD University of Bristol
+44 (0) 1223 335987
jae1001@cam.ac.uk
www.elliotts.org.uk
Materials Modelling
With modern computational techniques, it is now possible to
predict the properties of novel materials from first principles
using advanced simulation techniques. This has the advantages
of being both quicker and cheaper than a trial-and-error
experimentation process, and also yields detailed structural
and dynamical information that can provide a stringent test of
theoretical models. Often, the phenomena of interest in industrial
processes occur over much larger length and time scales than
those at the underlying molecular level, requiring the use of a
multi-scale modelling approach, which is a theme that unifies my
research in several diverse materials systems.
Pharmaceutical materials science
The essence of pharmaceutical materials science is the
application of fundamental concepts in the physical sciences to
the challenges of understanding the behaviour of soft, mostly
organic, crystalline, and amorphous materials of relevance to the
pharmaceutical industry. My work focuses on the simulation of
powder compaction using discrete and finite-element modelling,
coupled with use of novel imaging techniques, such as X-ray
microtomography, to validate these models.
Polymeric membranes for fuel-cell applications
The archetypal perfluorosulfonic acid membrane (PFSA) Nafion,
manufactured by DuPont and utilized as an electrolyte in a wide
range of fuel-cell and other redox applications, has been known
since the mid-1960s, but continues to elude a self-consistent
structural description from the molecular to the macroscopic
level. My work involves simulating the morphology and iontransport
properties of PFSA membranes, with the aim of
developing novel polymers with improved properties for use in
fuel cells.
Nanotubes and composite materials
Nanoparticulates, such as carbon nanotubes, can imbue
thermoplastic polymers with greatly improved mechanical
and electrical properties for use in functional materials. Using
molecular and mesoscale modelling techniques, the theoretical
properties of novel structures can be investigated and used to
inform exploratory experimental studies, and to test hypotheses
about interaction of matrix and filler.
JA Elliott, JKW Sandler, AH Windle, RJ Young & MSP Shaffer, “Collapse of
single-wall carbon nanotubes is diameter dependent” Phys. Rev. Lett. 92,
095501 (2004).
CY Wu, O Ruddy, AC Bentham, BC Hancock, SM Best & JA Elliott,
“Modelling the mechanical behaviour of powders during compaction”
Powder Technol. 152, 107–117 (2005).
SJ Paddison & JA Elliott, “Molecular modeling of the short-side-chain
perfluorosulfonic acid membrane” J. Phys. Chem. A 109, 7583–7593
(2005).
SS Rahatekar, M Hamm, MSP Shaffer & JA Elliott, “Mesoscale modelling
of electrical percolation in fibre-filled systems” J. Chem. Phys. 123, 134702
(2005).
Schematic of a hydrogen fuel cell (left), showing enlarged sections
of the membrane electrode assembly (middle) and atomic structure
of polymer electrolyte membrane (right) generated using molecular
dynamics and electronic density functional calculations, respectively
Research Profile 19