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  • Journal of Materials Chemistrywww.rsc.org/materials

    RSC Publishing is a not-for-profit publisher and a division of the Royal Society of Chemistry. Any surplus made is used to support charitable activitiesaimed at advancing the chemical sciences. Full details are available from www.rsc.org

    IN THIS ISSUE

    ISSN 0959-9428 CODEN JMACEP 16(20) 18732012 (2006)

    CoverSee Kafui Tay and FernandoBresme, pp. 19561962.Molecular dynamics computersimulation snapshot of thehydrogen bond structure ofinterfacial water around apassivated gold metalnanoparticle of 3 nm diameter.Image reproduced bypermission of Fernando Bresmefrom J. Mater. Chem., 2006, 16,1956.

    Inside coverCover Text Two

    EDITORIAL

    1883

    High performance computing in materials chemistry

    This issue of Journal of Materials Chemistry focuses on recentdevelopments in the use of high performance computing forcontemporary modelling studies in materials chemistry.Richard Catlow and Scott M. Woodley, Guest Editors,introduce the issue and highlight the key aspects of the field.

    FEATURE ARTICLES

    1885

    Terascale materials modelling on high performancesystem HPCx

    M. Plummer,* J. Hein, M. F. Guest, K. J. DMellow,I. J. Bush, K. Refson, G. J. Pringle, L. Smith and A. Trew

    The HPCx UoE Ltd national computing resource HPCxterascaling team works in collaboration with scientists andcode developers to optimize and develop materials chemistrycodes (for example, GAMESS-UK shown here) to achieveefficient exploitation of large-scale computational resourcesand thus facilitate new science.

    This journal is The Royal Society of Chemistry 2006 J. Mater. Chem., 2006, 16, 18751882 | 1875

  • FEATURE ARTICLES

    1894

    Planar nucleic acid base super-structures

    R. E. A. Kelly* and L. N. Kantorovich

    We review a method relying on assembling super-structuresmade of DNA bases and stabilised by hydrogen bonding usingthe knowledge of how the individual molecules form dimers.

    PAPERS

    1906

    Ab initio studies of aluminium fluoride surfaces

    A. Wander, C. L. Bailey, S. Mukhopadhyay, B. G. Searleand N. M. Harrison

    Aluminium fluorides have great potential as strong Lewis acidcatalysts in a number of industrial processes such as Cl/Fexchange reactions.

    1911

    DL_POLY_3: new dimensions in molecular dynamicssimulations via massive parallelism

    Ilian T. Todorov,* William Smith, Kostya Trachenko andMartin T. Dove

    Massive parallelism with excellent speed-up and highlyoptimised memory usage; cutting edge numerical algorithmsand methodologies; excellent portabilitythe ultimate generalpurpose MD simulation package for large scale simulations.

    1919

    QM/MM modelling of the TS-1 catalyst using HPCx

    Judy To, Paul Sherwood, Alexey A. Sokol, Ian J. Bush,C. Richard A. Catlow, Huub J. J. van Dam,Samuel A. French and Martyn F. Guest

    Mixed quantum/classical modelling studies reveal that activetitanium sites in TS-1 adopt a stable tripodal configuration,which can be formed from the hydrolysis and inversion oftetrahedral sites in Ti-silicalite.

    This journal is The Royal Society of Chemistry 2006 J. Mater. Chem., 2006, 16, 18751882 | 1877

  • PAPERS

    1927

    Properties of small TiO2, ZrO2 and HfO2 nanoparticles

    S. M. Woodley,* S. Hamad, J. A. Mejas andC. R. A. Catlow

    Ground state structures, based on DFT, and infrared spectraare predicted and compared for (MO2)n, where n = 1 to 8 andM is one of three isovalent cations.

    1934

    Polydispersity in oligomeric low dosage gas hydrateinhibitors

    Robert W. Hawtin and P. Mark Rodger*

    This paper presents the first molecular-level study of theinfluence of tacticity and conformation on the activity of lowdosage hydrate inhibitors. PDMAEMA is shown to promotenucleation, with linear conformations generating slowernucleation and growth than helical forms.

    1943

    The effect of cation coordination on the properties ofoxygen vacancies in FeSbO4

    Ricardo Grau-Crespo,* Iberio de P. R. Moreira,Francesc Illas, Nora H. de Leeuw andC. Richard A. Catlow

    We investigate the dependence of the oxygen vacancyproperties on the cation coordination of the removed oxygenatom in iron antimonate FeSbO4, an important catalyst for theselective oxidation of hydrocarbons.

    1950

    Structural and electronic properties of modified sodiumand soda-lime silicate glasses by CarParrinellomolecular dynamics

    Antonio Tilocca* and Nora H. de Leeuw

    CarParrinello molecular dynamics simulations elucidatedstructural and electronic properties of modified silicate glasses,relevant to the technological applications of these materials; inparticular, the local environment of Na and Ca ions has beendetermined with high accuracy.

    1878 | J. Mater. Chem., 2006, 16, 18751882 This journal is The Royal Society of Chemistry 2006

  • PAPERS

    1956

    Hydrogen bond structure and vibrational spectrum ofwater at a passivated metal nanoparticle

    Kafui Tay and Fernando Bresme*

    Molecular Dynamics computer simulations show that goldpassivated nanoparticles (y3 nm diameter) in water exhibitweak dewetting, similar to that observed in extendedhydrophobic surfaces. The nanoparticlewater interface ischaracterised by a reduction in the number of hydrogenbonds compared to bulk water and by the existence of OHdangling bonds.

    1963

    Parallel multi-band k?p code for electronic structure ofzinc blend semiconductor quantum dots

    Stanko Tomic,* Andrew G. Sunderland and Ian J. Bush

    A parallel implementation of the multi-band k?p code has beendeveloped for the electronic structure and optical propertiescalculation of conventional and dilute nitrogen zinc blendsemiconductor quantum dots.

    1973

    Li sites and phase stability in TiO2-anatase and Zr-dopedTiO2-anatase

    Marina V. Koudriachova* and N. M. Harrison

    Doping anatase TiO2 with zirconium decreases itsintercalation potential.

    1978

    Calculations on the adsorption of Au to MgO surfacesusing SIESTA

    Rudy Coquet, Graham J. Hutchings, Stuart H. Taylor andDavid J. Willock*

    Aun (n = 1, 2, and 10) on MgO is stabilised at defect sites.The adsorption of these species at point and extended defects iscompared.

    This journal is The Royal Society of Chemistry 2006 J. Mater. Chem., 2006, 16, 18751882 | 1879

  • PAPERS

    1989

    Hydrogen adsorption and diffusion on Pt {111} and PtSn{111}

    Joanne Fearon and Graeme W. Watson*

    Addition of Sn to the Pt {111} surface results in substantialdifferences for the mobility of H on the surface. Nudged elasticband calculations show H follows a path that avoidsinteraction with the Sn atoms.

    1997

    Molecular dynamics simulations of the interactionbetween the surfaces of polar solids and aqueous solutions

    Dino Spagnoli, David J. Cooke, Sebastien Kerisit andStephen C. Parker*

    Atomistic simulation techniques allow the speciation of metalion complexes at mineral/electrolyte interfaces to be explored.

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    * Indicates the author for correspondence: see article fordetails.

    Electronic supplementary information (ESI) is availablevia the online article (see http://www.rsc.org/esi for generalinformation about ESI).

    1880 | J. Mater. Chem., 2006, 16, 18751882 This journal is The Royal Society of Chemistry 2006

  • AUTHOR INDEX

    Bailey, C. L., 1906Bresme, Fernando, 1956Bush, Ian J., 1885, 1919, 1963Catlow, C. Richard A., 1919,

    1927, 1943Cooke, David J., 1997Coquet, Rudy, 1978de Leeuw, Nora H., 1943, 1950DMellow, K. J., 1885Dove, Martin T., 1911Fearon, Joanne, 1989French, Samuel A., 1919Grau-Crespo, Ricardo, 1943

    Guest, Martyn F., 1885, 1919Hamad, S., 1927Harrison, N. M., 1906, 1973Hawtin, Robert W., 1934Hein, J., 1885Hutchings, Graham J., 1978Illas, Francesc, 1943Kantorovich, L. N., 1894Kelly, R. E. A., 1894Kerisit, Sebastien, 1997Koudriachova, Marina V., 1973Mejas, J. A., 1927Moreira, Iberio de P. R., 1943

    Mukhopadhyay, S., 1906Parker, Stephen C., 1997Plummer, M., 1885Pringle, G. J., 1885Refson, K., 1885Rodger, P. Mark, 1934Searle, B. G., 1906Sherwood, Paul, 1919Smith, L., 1885Smith, William, 1911Sokol, Alexey A., 1919Spagnoli, Dino, 1997Sunderland, Andrew G., 1963

    Tay, Kafui, 1956Taylor, Stuart H., 1978Tilocca, Antonio, 1950To, Judy, 1919Todorov, Ilian T., 1911Tomic, Stanko, 1963Trachenko, Kostya, 1911Trew, A., 1885van Dam, Huub J. J., 1919Wander, A., 1906Watson, Graeme W., 1989Willock, David J., 1978Woodley, S. M., 1927

    This journal is The Royal Society of Chemistry 2006 J. Mater. Chem., 2006, 16, 18751882 | 1881

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