Document Detail


Engineering microporous architectures: combining evolutionary algorithms with predefined exclusion zones.
MedLine Citation:
PMID:  17311149     Owner:  NLM     Status:  MEDLINE    
Abstract/OtherAbstract:
A global optimisation technique, based on the principles of evolution, has been refined for the prediction of plausible crystal framework structures from the knowledge of only the unit cell dimensions, constituent atoms and by defining exclusion zones--regions within the unit cell, from where the constituent atoms are repelled. The technique developed can be applied generally in generating new feasible framework structures with predefined microporous architectures. During the search, all trial, or candidate, structures are immediately relaxed by minimising the internal energy, which is based on the Born, or rigid ion, model of a solid. We present details of the implementation within the computational package GULP. Application to generating various microporous silicate framework structures, without imposing any symmetry constraints on the ionic positions, is described.
Authors:
Scott M Woodley
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Publication Detail:
Type:  Journal Article; Research Support, Non-U.S. Gov't     Date:  2006-12-14
Journal Detail:
Title:  Physical chemistry chemical physics : PCCP     Volume:  9     ISSN:  1463-9076     ISO Abbreviation:  Phys Chem Chem Phys     Publication Date:  2007 Mar 
Date Detail:
Created Date:  2007-02-21     Completed Date:  2007-05-31     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  100888160     Medline TA:  Phys Chem Chem Phys     Country:  England    
Other Details:
Languages:  eng     Pagination:  1070-7     Citation Subset:  IM    
Affiliation:
Davy Faraday Laboratory, The Royal Institution of Great Britain, 21 Albemarle Street, London, UKW1S 4BS.
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MeSH Terms
Descriptor/Qualifier:
Algorithms*
Computer Simulation*
Models, Chemical*
Porosity
Silicates / chemistry*
Chemical
Reg. No./Substance:
0/Silicates

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