Portfolio Partnership meeting on "Synthesis, Design and Function in New Materials Chemistry"

Meeting report : Paul McMillan

This two-day meeting was co-sponsored by the Royal Society of Chemistry, the Portfolio Partnership (an EPSRC award held jointly by Professors C.R.A. Catlow and P.F. McMillan (UCL and RI) and Paul Barnes (Birkbeck IndustMay 12, 2006 the Materials Chemistry Centre. It was attended by approximately eighty participants, including senior scientists, post-doctoral researchers and PhD students in materials chemistry from around the UK, Germany, France and the USA.

The meeting opened with a lecture by Professor Matt Rosseinsky (Liverpool) on "Design of Multifunctional Materials", that was followed by presentations on "Mesoporous Transition Metal Oxides" and "Surface Dependence of CO on Ceria", by J. Feng from St. Andrews and G. Watson (Trinity College, Dublin). The next session turned to high-hardness materials and pressure-induced phase transitions in nanoparticles. Dr. Natalia Dubrovinskaia (Bayreuth) gave an invited lecture on synthesis and properties characterisation of new superhard materials in the boron-carbon system, Dr. Olga Shebanova (UCL/RI) described her recent work on high-hardness nitrides, and B. Morgan (Dublin) presented results of molecular dynamics simulations on pressure-induced phase transitions in nanocrystals. The evening session consisted of poster presentations that included all of the symposium topics: the posters were all of very high quality, and lively discussions ensued around the presentations.

On the following morning, Professor Gerard Ferey (Institut Lavoisier, Versailles) gave an inspired talk on the importance of "breathing" behaviour in inorganic solids and hybrid organic-inorganic materials. Then Professor Gopinathan Sankar (RI and Daresbury Lab.) spoke on new developments in synchrotron techniques for developing and studying novel microporous solids and catalytic materials. The session closed with a presentation by J. Williams (Engineering School, Exeter) on the unusual elastic properties of zeolites. After the break, the session resumed with a tour by Professor Paul Barnes (Birkbeck IMG and Materials Chemistry Centre) of newly-developed techniques using synchrotron X-ray diffraction and imaging tomography to study materials synthesis and processing. This was followed by a scientifically fascinating tour, with occasionally slightly political overtones, through the field of ionic liquids and surfactant chemistry, by Professor Gordon Tiddy (UMIST). The session closed with a talk by K. Pile (IMG/MCC) on the use of X-ray tomographic imaging to visualise mixing in pharmaceutical synthesis batch reactors.

The afternoon session began with a series of presentations on the role of computational simulations in materials chemistry and design. Professor Richard Catlow (UCL/RI) gave an overview of predictive studies ranging from catalysis through bulk solids and surfaces to nanoparticles. This was followed by a presentation from D. Spagnoli (Bath) on simulation of the calcite-water interface, and then by a comprehensive discussion and presentation of recent simulation results on the atomistic modelling and defect formation energetics in hydroxy-apatatite by Dr. Nora de Leeuw (Birkbeck IMG and UCL-MCC), relevant to the materials chemistry of bones and teeth. The session closed with a lecture by P. Martin (Bath) on modelling of CeO2 nanotubes. The focus then turned to ceramic materials. Professor William Petuskey (Arizona State University, USA) described recent work on design and characterisation of layered solids used as fracture-toughening agents in ceramic composites, and La-phosphate-aluminate glass ceramics being developed for new thermal boundary materials. Peter Hutchins (UCL) spoke on his work designing in situ experiments to probe the formation of semiconductor clathrates via synchrotron X-ray diffraction, and Dimitri Strusevich (Birkbeck IMG/MCC) described new results on negative thermal expansion behaviour in microporous solids. After a full day of presentations and discussions, the conference dinner was held in the Ronald Nyholm room of the Christopher Ingold building at UCL, where discussions were continued late into the evening.

The final scientific session was held on Thursday morning. Professor F. Illas (Barcelona) gave a masterly presentation of the use of first principles methods in developing effective Hamiltonians for use in materials computation, and discussed recent results for superconducting phases. Dr. D. Coombes (RI-DFRL) followed with a beautiful display of crystallisation morphologies compared with calculated growth habits among pharmaceutical crystals. Dr. A. Tilocca (UCL) closed the sequence of talks with a discussion of structure and energetics among bioactive silicate-derived glasses, using molecular dynamics simulation techniques. After a short break, the focus was directed at exploratory materials synthesis, with a combination of experimental and theoretical techniques. Professor Martin Jansen (Max-Planck Institute for Solid-State Research, Stuttgart) presented his views on design principles among solid state inorganic compounds with specifically targeted properties, using a combination of experimental synthesis, ab initio calculations, thermodynamic principles, and new methodologies for exploring the metastable phase space. Dr. S. Woodley (RI-DFRL) spoke on computer-based methods for exploring the synthesis of new microporous solids and nanoparticles. The meeting closed with a lecture by Professor Paul F. McMillan, who described the role of high pressure synthesis and in situ studies for the design and characterisation of new materials and solid state chemistry, including a brief extension into high-pressure biology.

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