Science at ILL and ISIS facilities

1. Revealing
hidden
informa0on
in
materials
...
Neutrons for Science,
Neutrons for Society
Rome, 4th June 2014

2. • Uncharged,
subatomic
par0cles
found
in
atomic
nuclei
• Approx.
mass
of
neutron,
v
=
2.2
km/s
at
RT
• Wave-­‐par0cle
duality,
l =
0.18
nm
at
RT
Nuclear
reactor
(ILL)
Uranium
fission
reactor
235U
+
1n
=>
fission
fragments
+
2.4
1n
+
192.9
MeV
Neutrons

3. • Uncharged,
subatomic
par0cles
found
in
atomic
nuclei
• Approx.
mass
of
neutron,
v
=
2.2
km/s
at
RT
• Wave-­‐par0cle
duality,
l =
0.18
nm
at
RT
Neutrons
800MeV
accelerator
driven
source
16n/collision
and
20Mev/n
Pulsed
and
broad
energy
Spalla3on
(ISIS)

4. Neutrons
use
mainly
the
sca8ering
approach
Detect
change
in
direc0on
and
energy.
That
is
it!

5. Neutrons
An
ideal
probe
at
the
atomic
scale
• Like
X-­‐rays
thermal
neutrons
possess
the
right
wavelengths.
• In
addi0on
neutrons
possess
the
ideal
energies
for
spectroscopy
of
thermal
fluctua0ons.
From 1000 nm" Up to 0.001 nm"
Hot Neutrons"
Cold Neutrons"
5"

6. Neutrons
Neutrons
interact
with
Nuclei
•
are
sensi0ve
to
light
atoms,
par0cularly
hydrogen
•
can
exploit
isotopic
subs0tu0on,
especially
H/D
•
‘see‘
materials
differently
to
X-­‐rays,
complementary
D
000
H
X
-­‐
rays
neutrons
Cs
Zr
Mn
S
O
C
Li
Cs
Zr
Mn
S
O
Li
X
-­‐
rays
neutrons
DNA without H DNA with H

7. Neutrons
Neutrons
are
a
neutral
par0cle
•
are
highly
penetra0ng
•
can
be
used
as
non-­‐destruc0ve
probes,
•
can
be
used
to
study
samples
in
extreme
environments

8. •
study
microscopic
magne0c
structures
•
study
magne0c
fluctua0ons
,
and
•
develop
magne0c
materials
Neutrons
Neutrons
have
magne0c
moment
and
spin
•
formed
into
polarised
beams,
•
study
nuclear
(atomic)
orienta0on,
and
•
separate
coherent
from
incoherent
scadering

9. Neutrons
The
neutron
itself
• Neutrons
for
nuclear
and
par0cle
physics
• Cold
(meV)
and
ultracold
(<
250
neV)
neutrons
as
a
tool
to
study
the
neutron
itself:
– Does
it
have
an
electric
dipole
moment
?
Predic0on
of
the
standard
model
that
its
edm
is
equivalent
to
e-­‐
and
H+
separated
by
d(Earth)
– How
long
does
it
live
when
free
outside
the
nucleus
?
Jenke et al., Nature Physics 2011,
Abele und Rauch, New J. Phys. 2012"
Quantum Bouncers"
The neutron as a
very sensitive probe
of the gravitational
field chasing
theories of dark
matter and dark
energy."

10. European
Photon
&
Neutron
Science
Campus
ILL
is
leading
the
world
of
neutron
science
since
40
years
ESRF
ILL
Neutrons!
X-Rays!

11. ILL member countries
Germany:25 %
UK: 25 %
France: 25 %
Spain
Italy
Switzerland
India
Poland
CENI (Austria, Czech Republic,
Hungary, Slovakia)
TRANSNI (Belgium, Sweden,
Denmark)
Europa from its best side."

12. ILL
Community
• 500
staff
• 4500
users
• 1400
proposals
• 2000
user
visits
• 800
experiments
• 200
reactor
days
• 27
instruments
• 600
refereed
papers

13. !
Italy
@
ILL
•
Italy
joins
ILL
in
1997.
•
Italy
receives
5-­‐6%
of
ILL
beam
0me.
•
Italy
operates
2
CRG’s
(BRISP
and
IN13).
• ILL
profits
from
a
large
number
of
Italian
staff.
• Italy
is
by
far
the
strongest
contributor
to
ILL’s
student
popula0on.
IN13"
BRISP"

14. 14"
Millennium
upgrade
A
performance
gain
of
25
for
<10%
of
the
running
budget
The
Endurance
Program
will
perpetuate
this
success
LADI"
IN12"
Transformative
capabilities"
D33"
IN16B"
Lagrange"IN12"
IN5"
WASP"

15. Harwell
Science
&
Innova3on
Campus
ISIS
–
Neutrons
and
Muons
Diamond
–X
Rays
Neutrons!
X-Rays!
Muons!
Harwell
Science
and
Innova3on
Campus
Diamond
ISIS

16. ~
1200
users/yr
~450
publica0ons/yr
(130
high
impact)
~700
experiments/yr
150
days
running
(50
industry)
World
leading
exper0se
and
instrumenta0on
in
the
applica0on
of
neutrons
to
condensed
mader
science
ISIS
Staff
131
invited
talks
65
external
commidee
memberships
37
scien0fic
or
technical
mee0ngs
organised
21
visi0ng
appointments
at
universi0es
30
external
grants
50
PhD
students
co-­‐supervised

17. Structure
(&
morphology):
• powder
diffractometers
• liquid
diffractometers
• small
angle
scadering
• reflectometers
• imaging/tomography
Dynamics:
• neutron
spectrometers
(inelas0c
&
quasi-­‐elas0c)
• muon
spectrometers
Others:
• support
laboratories
• irradia0on
facility
• test
facili0es

18. Target
Sta0on
2
–
Phase
2
Instruments
IMAT
ZOOM
LARMOR
CHIPIR
Spectroscopy
MAPS
LET
MARI
MERLIN
HET
Molecular
Spectroscopy
IRIS
OSIRIS
TOSCA
VESUVIO
Diffrac0on
HRPD
SXD
POLARIS
GEM
WISH
PEARL
INES
Disordered
Materials
SANDALS
NIMROD
Engineering
ENGIN-­‐X
Large
Scale
Structures
SANS2D
OFFSPEC
POLREF
INTER
CRISP
SURF
LOQ
Muons
EMU
MuSR
HIFI
ARGUS
30
Neutron
and
Muon
Instruments

19. Agreements
with
CNR
signed
in
1985,
renewed
in
1990,
1993,
1996,
2002,
2014
Major
Science
Programme
Italy
@
ISIS
Strong
Involvement
in
Instrumenta0on
Strong
Involvement
in
technique
development

20. Scien0fic
Applica0ons
•
Energy/environment
•
Engineering
•
Cultural
Heritage
•
Healthcare
•
Physics
•
Food
Security
•
Materials

21. Molecular surgery
• Modern chemistry allows us performing physics via spectroscopy
in a nano-lab accessing unprecedented guest-host conditions.
• Neutron spectroscopy can be performed on tiny samples (100 mg)
over a large energy range (1 µeV to 200 meV) complementing
optic spectroscopy and NMR.
Beduz et al, PNAS 109 (2012)
12894-12898
Transition is in principle forbidden.
Cages deformed?
Ferroelectric phase?
H. Schober - 2014

22. Quantum molecular dynamics of H2@C60
A.J. Horsewill (Univ. Nottingham) et al.
m ~ 100 mg
A. J. Horsewill et al., PRB 85, 205440 (2012)
IN4
Cu220
m~100mg
t~2h
M. Jimenez
22
Lagrange

23. The successful marriage of
chemistry and magnetism
Barker et al. Nature Physics 2012
(Q-ω) resolved scattering intensity is
converted directly into spin dynamics in
time
Cr8
0.24 g von Cr8F8[(O2CC(CD3)3]16
• Modern chemistry allows custom
designing molecular magnets.
• Knowing how their magnetic
moments evolve in time would help
designing applications.
• Single crystal experiments provide
the desired information.
0.2 ps
H. Schober - 2014

24. Quantum fluctuations in
Helium:
The quest for the full picture
J. Ollivier 1, J. Bossy 2 , H. Glyde 3 H. Schober 1
• Single crystal time-of-flight
measurements allow
determining the full
S(Q,w).
• With the help of
sophisticated software
(Horace, ISIS) you can
travel throug 4-dimensional
S(Q,w).
H. Schober - 2014

25. Understanding
crystalline structure:
Cubic Ice
W. Kuhs. et al, PNAS 2012
Cubic
Hexagonal
K-layer with local
inversion symmetry
H-layer with local
mirror symmetry
H. Schober - 2014

26. A contribution to
climate models
• Exact monitoring of transition
dynamics from cubic to hexagonal
ice including size and surface quality
of crystallites.
• Results constitute important input
into models of:
• ice formation (including
clathrates),
• radiation balance in the
atmosphere,
• chemistry of the atmosphere.
W. Kuhs. et al, PNAS 2012
H. Schober - 2014

27. Harvesting energy from heat
Thermoelectric materials
The quest: low thermal conductivity in a
good electrical conductor.
Solution: Creation of localised “rattling
modes” via tri-vacancy clusters in
Na0.8CoO2. Castep DFT Calculations
Na0.8CoO2
NaCoO2
IXS
Voneshen et al. Nature Materials 2013
400x400x20 μm3
H. Schober - 2014

28. Harvesting energy from heat
Thermoelectric materials
28
• Complementarity of inelastic X-ray and neutron data.
• IN8 data allow determining phonon lifetime τ of rattling modes.
• Simple model permits to calculate thermal conductivity κ from τ.
• Rattlers in non-stochiometric Na0.8CoO2 are key for reducing κ.
• Road open for designing low-κ materials via vacancy patterns.
Voneshen et al. Nature Materials 2013
35x10x3 mm3
H. Schober - 2014

29. This
research
was
funded
by
the
EPSRC
and
the
ERC
and
is
part
of
a
Collaboration
between
The
Universities
of
Nottingham,
Charles
and
California,
The
Institute
of
Physics
ASCR,
Berkeley,
Universidad
Compluense
de
Madrid,
ORNL,
STFC
and
the
Hitachi
Cambridge
Laboratory.
The
WISH
instrument
has
given
unique
informa0on
on
the
structure
of
a
new
an0ferromagne0c
spintronic
material,
tetragonal
CuMnAs.
This
material
could
be
used
in
spintronic
Devices
to
sa0sfy
the
world’s
desire
for
ever
more
processing
power,
at
ever
diminishing
energy
costs,
in
even
0nier
devices.
Spinning out the future of
our electronic devices

30. Patterning thin films with light
Him Cheng Wong et al.,Advanced Materials (2012)
— Fullerenes are known to stabilize polymer films, e.g. against
dewetting.
— It is found that the effect can be enhanced by irradiation with light.
— Using masks this allows patterning of thin films.
H. Schober - 2014

31. Patterning thin films with light
Him Cheng Wong et al.,Advanced Materials (2012)
— Neutron reflectometry shows homogeneous C60 distribution.
— No C60 interface layer is detected.
— Light illumination does not change the scattering length profile.
⇒ We are dealing with a bulk effect.
Conclusion: Stabilization is due to photo-induced oxidation.
H. Schober - 2014

32. (1)
Objec0ve:
Improve
loading
efficiency
with
IPM
addi0ve.
3-­‐
fold
increase
in
lipid
dynamics
correlated
to
3-­‐fold
increase
in
amount
of
drug
released.
(2)
Objec0ve:
Improve
stability
with
addi0on
of
chitosan.
S0ffening
of
the
lipid
molecules,
especially
the
headgroup
region.
Lipid-­‐complexes
as
nanovectors
for
low
solubility
drug
encapsula0on.
Efficacy
measured
indirectly
from
dynamics
(IRIS
Spectrometer)
ISIS,
U
Parma,
ILL
[Gerelli
et
al,
Chem
Phys
345,
239
(2008)]
[Gerelli
et
al,
Soy
Mader,
7,
3929
(2011)
]
Enhancing the stability of drug
Delivery vectors

33. Helping drug designers find the
right track
Paolo Monini, Cecilia Sgadari, Elena Toschi, Giovanni Barillari Barbara Ensoli
Nature Reviews Cancer 4, 861-875 (November 2004)
The HIV life cycle
• HIV protease cleaves
peptide bonds in newly
synthesized polyproteins
at the appropriate sites.
• If its function is inhibited
then the virion cannot
develop its infectious
property.
• Neutron diffraction helps
improving the design of
drugs that do so.
H. Schober - 2014

34. Helping drug designers find the
right track
• All H(D) atomic positions determined.
• This neutron structure suggests that H bonding of the inhibitor to Protease
contributes less to its affinity than was inferred from the X-ray structures,
which may be valuable information for the design of new Protease
Inhibitors with improved H bonds.
• Concrete avenues are proposed: additional fluorine atom, water
displacement etc.
Weber et al. Journal of Medical Chemistry 2013
Protease Inhibitor
Aprenavir
LADI-III
H. Schober - 2014

35. Structured
peaks
from
as
cast
bronzes
dendrites
Neutron
Metallography
at
the
service
of
cultural
heritage
microstructure
analysis
of
ancient
bronzes
Composi0onal
varia0on
/
microstrain
broadening
strain
lines
S. Siano CNR Florence Pioneer of neutron applications in
cultural heritage
Intensity
varia0on
due
to
texture
worked
grains
S.
Siano
et
al.,
Archaeometry
48
(2006)77

36. I hope you enjoyed the
scenery