Dear Colleagues,

I Append details of 7 EU Early Stage training Fellowships 
that are available in Southampton from October this year.

Potential applicants should e-mail

Prof.John Dyke ([log in to unmask]) or Prof Mark Weller
([log in to unmask]) for further information.

I would be grateful if you would bring these vacancies to the attention of
any potential applicants.

   Many thanks


    John Dyke




The Structural and Materials Research Section has available 7 Ph.D.
Fellowships starting either in February/March 2006 or October 2006 with
funding under the EU Marie Curie Actions Early Stage Training Fellowships
scheme. This prestigious program, SEARCHERS, is being undertaken by a
dynamic team of researchers at the forefront of this subject area providing
the highest quality training for Early Stage Fellows in Structural
Chemistry.  Applicants for the Fellowships should be Nationals of a EU
country or associated state but not UK.

Each PhD Fellow will have

Þ	Access to world leading facilities, both in Southampton and other
European centres, for structure determination and modeling
Þ	Comprehensive training in (a) scientific knowledge through dedicated
lectures and courses and (b) generic skills in scientific project
management, safety and presentation of knowledge
Þ	A research project at the forefront of structural chemistry supervised by
world renown scientists
Þ	Opportunities to collaborate on interdisciplinary projects within the
University and with key, associated European research centres
Þ	A structured series of milestones to be reached that leads to the award
of the PhD degree for successful researchers

In addition to an attractive supporting stipend PhD Fellows will have
available generous travel, mobility and training allowances.   

Specific projects titles and supervisors are available as detailed below. 

For further information please visit the Structural and Materials Section
website at
http://www.chem.soton.ac.uk/index.htm?http://www.chem.soton.ac.uk/research/i
ndex.htm and the School's postgraduate pages at
http://www.chem.soton.ac.uk/index.htm?http://www.chem.soton.ac.uk/pg/index.htm

Applicants should contact Jill Queen, [log in to unmask], for details on
applying for these positions. Applications for a February/March 2006 start
should be made by 15th January 2006 while those for an October start should
be made by 30th April 2006.

Project Details.

Project 1 Structures of Functional Hydrogen Containing Materials. Prof Mark
Weller. 
Hydrogen is a key element whose functionality in inorganic material systems
stretches from useful geochemical materials (e.g. hydrates, clay minerals),
through key inorganic compounds (e.g. catalysts) and materials (hydrogen
storage media, fuel cell components, ferroelectrics) to supramolecular and
framework systems (e.g aluminosilicates and clathrates). At present there
is no method for determining accurately hydrogen positions in such
inorganic materials The aim of this project is to develop the methodologies
and to exploit state-of-the art neutron instrumentation to allow routine
determination of hydrogen positions from small volumes of polycrystalline
materials. This will involve the design and installation of new equipment
specifically for studying hydrogenous materials and the implementation of
novel data collection and analysis strategies. Once these techniques and
methodologies are in place we will apply them to key materials where
structural information is urgently required to allow the design of improved
compounds - particularly hydrogen storage materials, important geochemical
hydrates, protonic ferroelectrics and solvated framework structures such as
supramoleculars, zeolites and pharmaceuticals. The project will involve a 3
month placement at the ILL Grenoble. 

Project 2 Title: Study of the Electronic Structure and Reactivity of
Reactive Intermediates of Atmospheric Importance. Prof. John Dyke.
Reactive intermediates, while present in low partial pressures in
environments such as flames and the earth's atmosphere, make a major
contribution to determining the chemistry of that environment. This project
involves carrying out photoionization studies in Southampton, where the
spectrometer will be developed and optimised, test experiments performed
and reaction conditions optimised for the production of a selected reactive
intermediate, in preparation for photoionization studies at the Elettra
synchrotron, Trieste. These measurements will allow the behaviour of
reactive intermediates in the upper atmosphere to be understood, where they
are exposed to vacuum ultraviolet radiation. 
This project will also involve the study of selected reactive intermediates
of importance in combustion, plasmas or atmospheric processes using a range
of photoionisation methods. The main objective will be to characterise
neutral states and low-lying ionic states of short-lived molecules. Some
studies will also be made of the reactivity of key reactive intermediates
(e.g. ClO, OH, O3 and NO3) with selected atmospheric constituents (e.g.
DMS, TME) to study their roles in the atmosphere. Rate constants and
branching ratios will be measured. This experimental programme will be
supported by state-of-the-art molecular orbital calculations. The project
will have a 3 month placement at the Elettra Synchrotron, Trieste.

Project 3 Title: A Knowledge-based Approach to Understanding Crystal
Structure Assembly. Prof Mike Hursthouse. 
The objective of this project will be to obtain structural data on solid
state structures of specific classes of functionalised organic compounds,
and identify patterns in intermolecular interactions that support crystal
structure development, with particular reference to pharmaceutical solid
forms. The availability and use of highly efficient measuring and
characterisation equipment results in huge volumes of data and derived
knowledge. This provides an opportunity to learn much more about crystal
structure assemblies, and understand the topics of crystal growth and
polymorphism of particular importance in the production of pharmaceutical
solid forms and solid-state devices. To achieve this, it is planned to
synthesize extensive families of related compounds, and determine their
structures and physical properties. The work will be facilitated by the
development of novel automated, high throughput procedures - both in data
collecting equipment and software. The latter will be directed at both
structural pattern identification, and property calculations. The ultimate
objective is to create a knowledge-based structure-property design and
prediction capability. This project involves a 3-month placement at the
University of Cagliari.

Project 4 Title: Structural characterisation of alloy catalysts for thermal
and electrochemical catalysis. Prof John Evans. 
This project will have two objectives: (i) to develop synthetic methods for
the synthesis of non-segregated alloy catalysts and (ii) to establish
structure-activity correlations for these under operating conditions. This
will involve detailed investigations of a series of mixed metal catalysts,
which are all viable subjects for energy dispersive EXAFS studies -
methodology will be based on high throughput techniques. All are based upon
a 5d noble metal, platinum or gold, and a second metal that may either be
studied simultaneously or involve a metal that would be differentiable by
EXAFS analysis: e.g. Pt/Re, Pt/Mo, Pt/Ru and Au/Ru. The second metal is
more oxophilic and there is a strong likelihood of variable surface
composition. Two inorganic supports will be utilised: carbon for
electrocatalysis and alumina for thermal catalysis. The target reactions
will be fuel cell electrocatalysis using H2/O2, methanol/O2 and hydrocarbon
reforming. Thermal catalysis based upon exhaust gas remediation using
removal of CO, NO and hydrocarbons under oxidising conditions will be used.
This project has a 3-month placement at the University of Lyon.

Project 5. Title: Development of nanoscale X-ray laser systems for single
molecule X-ray scattering. Dr Jeremy Frey 
The primary objective in this project is to develop a nanoscale ultrafast
laser system in the X-ray region for single molecule shape determination of
bio-molecule assembles and nanostructures. X-ray scattering owing to its
generality is one of the most powerful tools available for structural
studies. The major limitation however is the necessity of producing
suitable crystalline samples, which is a big drawback for most
biotechnologies. Although the improvements in both sources and detectors
have made a strong impact in this area and have reduced the required sample
sizes by orders of magnitude, the fundamental bottleneck remains the need
for macroscopic crystalline samples. To completely circumvent this
requirement short-pulse X-ray sources will be focussed down to nanometer
dimensions capable of single-molecule single-shot ultrafast diffraction.
The ultimate aim will be to observe scattering from single isolated
molecules and molecular events in solution, for example a single enzyme
molecule or an isolated quantum well. This project has a 3-month placement
at the University of Saclay.

Project 6: Title Molybdenum nitride nanoparticles on amorphous silicon
nitride for heterogeneous catalysis. Dr Andrew Hector 
The aim of this project is to produce aerogels of silicon nitride
containing nanoparticles of metal nitrides such as Mo2N.  Mo2N is an active
hydrogen transfer catalyst and such supported forms would be expected to
exhibit high activities but also selectivity due to the pore structure and
basic catalytic activity of the silicon nitride support. This project would
use nonoxidic sol-gel chemistry and characterisation of supported metal
nitride nanoparticle catalysts would make use of national and European
synchrotron facilities; high-throughput methodologies will be used where
appropriate.  The aim will be to cause gelation of a silicon amide solution
while leaving a metal amide solution mostly in the pores. Templating of
similar gel systems using amines to form micro-/meso-porous structures will
be studied as a means of increasing the selectivity of catalytic systems.
This project has a 3-month placement at the (Ecole Nationale Superieure de
Chimie de Paris) ENSCP.

Project 7:Title The gas phase kinetics and mechanisms of halogenated
organic compounds.  Dr Steve Ogden/Prof John Dyke.
The aim of this project is to determine the fate of halogenated organic
compounds in different environments. Employing established and novel
kinetic techniques for the determination of gas phase rate coefficients,
the reaction rates of halogenated organic compounds with specific radicals,
such as OH, F, Cl, and Br will be measured. 'Absolute' measurements will
employ a discharge flow method combined with photoelectron spectroscopy and
resonance fluorescence. A separate complementary static system, "smog
chamber", will be employed to study similar reaction systems but at
atmospheric pressure. Further analysis methods include gas chromatography
coupled with FID, ECD, MS and HPLC employing derivatisation methods.
Infrared matrix isolation spectroscopy will be used to investigate reaction
intermediates. Reaction pathways relevant to explicit environments, e.g.
the atmosphere, low temperature combustion chambers, and open combustion
systems (fires) will be studied. Further work will use computer simulation
packages, FACSIMILIE, to model key processes in the observed environment.
This project has a 3-month placement at the Vrije Universiteit Amsterdam.

Project 8. Structure and Properties of Anion Exchange Materials.  Prof Mark
Weller. 
The aim of this project will be to develop and understand materials that
can be used for the trapping of anions. Such materials are key to the
selective removal of undesirable anionic species from effluents and
industrial waste. The Fellow will investigate structure types that can be
used to trap anions and develop through structural studies an understanding
of how they operate and selectivity arises. A variety of X-ray and neutron
crystallography methods will be employed. The project will involve a 3
month placement at the University of Helsinki (R.Harjula) 











Prof. John M. Dyke,
Dept. of Chemistry,
The University,
Southampton SO17 1BJ UK

Fax: +44 (0)2380 593781
Tel: +44 (0)2380 593590
Email: [log in to unmask]
http://www.soton.ac.uk/~physchem/pes.htm

To join or leave the molecular-dynamics-news email list, go to:
http://www.jiscmail.ac.uk/lists/molecular-dynamics-news.html