NETWORK on Complex Inorganic Materials: Crystal Growth, Inhibition and Dissolution - Linking Experiment and Theory
Lead Research Organisation:
University College London
Department Name: Chemistry
Abstract
The field of dissolution, growth and inhibition of inorganic solids, often containing complex molecular ionic species such as carbonates, sulphates, phosphates or nitrates, is currently one of the major areas of interest in solid state research. New opportunities are emerging in both theory and experiment that require extensive collaboration to be properly exploited. Various microscopic and spectroscopic experimental techniques are now capable of resolving surface structure at the atomic level, such as scanning tunnelling (STM) and atomic force microscopy (AFM), X-ray Absorption Fine Structure (EXAFS), X-ray Photoelectron Spectroscopy (XPS) and others, while the procurement of new high performance computing resources, such the EPSRC Teraflop facility to be available in January 2003, will afford the capability of modelling the complex large-scale processes necessary to simulate real systems. As a result, the solid state community is now making considerable progress in investigating and elucidating the fundamental processes underlying the macroscopic behaviour of these complex inorganic materials. We therefore propose to set up an interdisciplinary network encompassing both experimentalists and theoreticians, principally in the U K but with a strong input from international members.
Organisations
Publications
De Leeuw N
(2007)
Surface simulation studies of the hydration of white rust Fe(OH)2, goethite a-FeO(OH) and hematite a-Fe2O3
in Geochimica et Cosmochimica Acta
Downing CA
(2013)
The interaction of hydrogen with the {010} surfaces of Mg and Fe olivine as models for interstellar dust grains: a density functional theory study.
in Philosophical transactions. Series A, Mathematical, physical, and engineering sciences
Du Z
(2006)
Molecular dynamics simulations of hydration, dissolution and nucleation processes at the alpha-quartz (0001) surface in liquid water.
in Dalton transactions (Cambridge, England : 2003)
Grau-Crespo R
(2009)
Thermodynamics of hydrogen vacancies in MgH 2 from first-principles calculations and grand-canonical statistical mechanics
in Physical Review B
King H
(2010)
Computer simulations of water interactions with low-coordinated forsterite surface sites: Implications for the origin of water in the inner solar system
in Earth and Planetary Science Letters
Liu F.
(2009)
A computer simulation study of the effects of anions on nickel carbonate crystallization process
in Chinese Journal of Inorganic Chemistry
Liu F.
(2009)
A computer simulation study of the effects of anions on nickel carbonate crystallization process
in Chinese Journal of Inorganic Chemistry
Muralidharan K
(2008)
Origin of water in the inner Solar System: A kinetic Monte Carlo study of water adsorption on forsterite
in Icarus
Ruiz-Hernandez S
(2010)
Thermochemistry of strontium incorporation in aragonite from atomistic simulations
in Geochimica et Cosmochimica Acta
Description | The field of nucleation and growth of complex solids, such as pharmaceuticals, catalysts and minerals including carbonates, sulphates, phosphates or nitrates, is currently one of the major areas of interest in solid state research. New opportunities are emerging in both theory and experiment that require extensive collaboration to be properly exploited. Various microscopic and spectroscopic experimental techniques are now capable of resolving surface structure at the atomic level, such as scanning tunnelling (STM) and atomic force microscopy (AFM), X-ray Absorption Fine Structure (EXAFS), X-ray Photoelectron Spectroscopy (XPS) and others, while the procurement of new high performance computing resources, such the EPSRC Teraflop facilities HPCx and HECToR (available later this year), afford the capability of modelling the complex large-scale processes necessary to simulate "real" systems. As a result, the crystal growth community is now making considerable progress in investigating and elucidating the fundamental processes underlying the macroscopic behaviour of these complex materials. This Network has brought together experimental and computational scientists from a range of disciplines, both in the UK and abroad, including also a number of industrial researchers. A variety of activities have been organised to maximise interaction between the members, training of students and research exchanges of early career scientists. Two thematic issues have been published and a significant number of new collaborations have been initiated, including with overseas colleagues, directly resulting already in fifteen successful applications for research grants and fellowships. A full and comprehensive report was submitted to EPSRC upon completion of the grant. |
Exploitation Route | Outcomes from academic research could be taken up by industrial Network partners to improve and speed up drug and pharmaceuticals manufacturing. |
Sectors | Chemicals,Pharmaceuticals and Medical Biotechnology,Other |
Description | Peer-reviewed scientific publications, annual network meetings, student exchange visits, industrial workshops, international conference presentations, joint grant applications. |
First Year Of Impact | 2003 |
Sector | Chemicals,Pharmaceuticals and Medical Biotechnology,Other |
Impact Types | Economic |