Materials Research Interest Group

1. Theoretical Chemistry: group D. Frenkel
Experiment and theory to design, synthesize and investigate:
• Structure-property relationships of materials over different length scales: surfaces,
interfaces, nanomaterials, porous materials, polymer and biomaterials, ceramics...
• New materials with novel function via self-assembly
• Energy materials: (photo)catalysts, batteries and fuel cells
• Polymers, pharmaceutical and biomaterials
Materials Chemistry Research
Head: Jonathan R. Nitschke

2. 1. Protein assemblies with functional properties
Protein engineering
Protein
Assembly
Computational design
Electronics
Adhesives
20nm
Suzi Jarvis
UCD
David Wales
Protein Materials Engineering
Paul Barker
2. Solid state recognition by proteins and templated growth by peptide materials

3. Functional Self-assembling Materials
Jonathan R. Nitschke
• New polymers with counterintuitive properties
J. Am. Chem. Soc.
2011, 133, 3158
• Transformation of ‘old’
molecules’ properties
Science, 2009, 324, 1697
P4 is rendered
air-stable via
encapsulation

4. Molecular structure of biological materials
Melinda J Duer
Understanding tissue ageing and consequences of e.g. cancer for tissue
function and disease progression
Comparison of tissues at molecular and
nanoscopic lengthscales for tissue engineering
and verified in vitro models for drug screening
• Vascular calcification: what
molecules promote it and how can it
be inhibited?
• How can we modify tumour matrix
to stop cancer cells moving out of it,
i.e. prevent invasion and metastasis?
• What are the most damaging
molecular changes in degenerated
tissues in e.g. ageing, and how can
we reverse or cover them?
Molecular
fingerprinting
by NMR
Nanoscale
imaging by
SEM, AFM

5. We investigate the relationship between crystal structure and drug performance.
Most drug products involve crystalline solids. In addition to computational methods
we have a strong experimental program developing new solid forms of the drug
with improved properties.
An example is a new form of
acetaminophen with superior
mechanical properties.
Pharmaceutical materials science
Bill Jones
We also are pioneering the use of
electron microscopy and AFM to probe how
surfaces and defects influence dissolution and
stability of a formulation.
Dislocations in
a drug crystal
Improved tablet formation
by cocrystallisation
Pure cocrystal
TEM image of drug crystal

6. New nanostructured materials and devices
Andrew Wheatley
Pb Sn
Photoactive nanocomposites Nanoscale, 2016, 8, 2727
Magnetic nanoparticles Nanoscale, 2013, 5, 5765
5 n m5 n m
5 nm5 nm d = 0.234 nmd = 0.234 nm
Catalyst recyclability Catal. Sci. Technol., 2016, 6, 5801
Data storage Nano Lett., 2015, 15, 2716
Unprotected
FePt sinters
during
annealing
Protected
FePt remains
stable 20 nm50 nm
400 nm

7. Porous and magnetic materials
Paul Wood
Architectural motifs incorporating odd-sided
polygons; triangles-templated by hydroxide and
pentagons-templated by pentacyano
cyclopentadienyl (with Dominic Wright) are used to
construct new materials. These shapes encourage
porosity and give rise to unusual magnetic behaviour
due to spin frustration.
Freezing of the spins in this iron
oxalate kagome antiferromagnet
mimics structural freezing in sea ice
Using dehydrated
[Co3(OH)2(NC5H3(CO2)2)2] as
stationary phase allows separation
of light gases

8. Sprayable Solution Deposition of Photocatalytic Films
Dominic Wright
Bulk or Nanoparticles of TiO2(M)
H2O
Key Points
• Maintenance of stoichiometry
• Spin-coating of photoactive films
• Metal Cages are monodispersed nanoparticles themselves
• Methodology adaptable to a range of materials (e.g., BiVO4)

9. Energy Storage and Conversion
Clare P. Grey
Time
NMR
Spectrometer
:
External
Battery cycler
NMR Magnet
Electrochemistry
NMR spectra
Plastic
battery
In situ NMR studies of function of
batteries, supercapacitors and
fuel cells
• Determine structural
transformations and dynamics
• Capture metastable
intermediates
Sn
Sn
Sn
Sn
Ba
Sn
Sn
Sn
Sn
a
b
c
Ba
Zr/Y
O
Sn
Sn
Sn
Sn
Ba
Sn
Y
Y
Sn
a
b
c
Ba
Zr/Y
O
OH
H
OH
H
Conduction
mechanisms in
oxygen and proton
conductors for fuel
cells
Synchrotron
studies of
(battery)
electrode
processes
Batteries and supercapacitors – critical components in portable electronics – but
significant advances needed for transport and grid storage

10. increasing
CO2 levels
Fossil cycle Closed cycle
CO2 + H2O CO + H2
CnH2n+2
H2
Gradual transition
crude oil
CnH2n+2CnH2n+2
(i) sunlight –
energy storage
(ii) Fischer -
Tropsch process
(iv) combustion
energy release
(iii) distribution of
renewable fuels
(i) extraction of
fossil fuel
(ii) Oil refining
(iii) distribution
of liquid fuel
(iv) combustion
energy release CnH2n+2
H2
Solar Fuels & Chemicals
Erwin Reisner
Christian Doppler Laboratory

11. Colour without Pigments
Silvia Vignolini
FROM NATURE
TO APPLICATIONS:
Cellulose-based Pigments
Large area bio-compa9ble sensors
CELLULOSE is
SUSTAINABLE,
BIOCOMPATIBLE and
EDIBLE
Plant cell
Cell wall
Cellulose Fibril
Elementary fibril
Cellulose liner chain
Melville Laboratory for Polymer Synthesis

12. Paints and Coatings!
Melville Laboratory for Polymer Synthesis
Release technology: !
‘Smart’ microcapsules !
wet!
dry!
Sensing and Energy platforms!
CB[7]-Au NP assemblies"
Sensing via !
CB[8]-immobilisation on Au"
Biological localised delivery:!
Hydrogels!
CB[n] host-guest building block!
can be stored for
>12 months
N N
N N
O
CH2
CH2
HH
O
8
|||
CB[8]
N N
X X
OH
Wood conservation!
Exploiting supramolecular chemistry at interfaces
Oren A. Scherman