CRYSURFSIM

Crystal surface simulations

Coordinatore	THE CHANCELLOR, MASTERS AND SCHOLARS OF THE UNIVERSITY OF CAMBRIDGE    more  Organization address address: The Old Schools, Trinity Lane city: CAMBRIDGE postcode: CB2 1TN contact info Titolo: Ms. Nome: Renata Cognome: Schaeffer Email: send email Telefono: +44 1223 333543 Fax: +441233 332988
Nazionalità Coordinatore	United Kingdom [UK]
Totale costo	209˙092 €
EC contributo	209˙092 €
Programma	FP7-PEOPLE Specific programme "People" implementing the Seventh Framework Programme of the European Community for research, technological development and demonstration activities (2007 to 2013)
Code Call	FP7-PEOPLE-2010-IEF
Funding Scheme	MC-IEF
Anno di inizio	2012
Periodo (anno-mese-giorno)	2012-01-03   -   2014-01-02

 Partecipanti

#	participant	country	role	EC contrib. [€]
1	THE CHANCELLOR, MASTERS AND SCHOLARS OF THE UNIVERSITY OF CAMBRIDGE  Organization address address: The Old Schools, Trinity Lane city: CAMBRIDGE postcode: CB2 1TN contact info Titolo: Ms. Nome: Renata Cognome: Schaeffer Email: send email Telefono: +44 1223 333543 Fax: +441233 332988	UK (CAMBRIDGE)	coordinator	209˙092.80

Mappa

 Word cloud

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 Obiettivo del progetto (Objective)

'Crystals exhibit various external morphologies ranging from the dendritic forms of snow crystals, the needle shape of epsom salt or the cubic form of rock salt. Understanding, simulating and influencing the crystal morphology is a major concern in today´s crystal morphology engineering. A widespread problem in industry is the appearance of undesired crystal morphologies giving rise to problems in handling and product-quality, or to such issues concerning the blinding of filters and tubes. Moreover, the design of crystal morphologies has gained an increasing interest within “for example” the pharmaceutical industry or the application of nanotechnology, because influencing the crystal morphology enables the crystal engineer to prepare materials with tailored physical and chemical properties. The morphology of crystals is determined by many parameters, such as crystal structure, surface energy, supersaturation, temperature, pressure and the uptake of impurities. According to this, several methods exist to predict crystal morphologies favouring one of the driving parameters over the other. The aim of the proposed project CRYSURFSIM (crystal surface simulations) is to develop a unified crystal growth model that combines classical crystal growth theories with modern quantum mechanical simulations. Thus the bond valence deficiency model (BVD) developed by the applicant (Mutter, 2007), merging the geometrical crystal growth theories based on Bravais-Friedel-Donnay-Harker together with the bond valence approach of Brown (2002), will be extended by application of the Density Functional Theory (DFT), Molecular Dynamic Simulations (MDS), Lattice Dynamic Simulations (LDS) and Monte Carlo Simulations (MCS). This innovative approach to balance different crystal growth models with atomistic simulations will lead towards a harmonized model, by which crystal surface processes and crystal morphologies can be simulated satisfactorily.'

Introduzione (Teaser)

Crystals are the building blocks of materials in sectors such as pharmaceuticals, electronics, photovoltaics and catalysis. Scientists developed a model to quickly predict morphology for controlled engineering and optimised design.