Document Detail

Elucidation of the structural role of fluorine in potentially bioactive glasses by experimental and computational investigation.
MedLine Citation:
PMID:  18783268     Owner:  NLM     Status:  MEDLINE    
Glasses belonging to the Na(2)O-CaO-P(2)O(5)-SiO(2) system and modified by CaF(2) substitution for CaO and Na(2)O alternatively, were synthesized and characterized experimentally and computationally. The results of molecular dynamics simulations show that fluorine is almost exclusively bonded to modifier cations (Ca and Na) with coordination number close to 4. A similar mean coordination number value is found in the crystal phases obtained by means of thermal treatment at fixed temperature. Addition of fluorine increases the polymerization of silicate tetrahedra by removing modifiers from the siliceous matrix. No appreciable amount of Si-F bonds are detected.
G Lusvardi; G Malavasi; M Cortada; L Menabue; M C Menziani; A Pedone; U Segre
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Publication Detail:
Type:  Journal Article; Research Support, Non-U.S. Gov't     Date:  2008-09-11
Journal Detail:
Title:  The journal of physical chemistry. B     Volume:  112     ISSN:  1520-6106     ISO Abbreviation:  J Phys Chem B     Publication Date:  2008 Oct 
Date Detail:
Created Date:  2008-10-06     Completed Date:  2008-10-31     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  101157530     Medline TA:  J Phys Chem B     Country:  United States    
Other Details:
Languages:  eng     Pagination:  12730-9     Citation Subset:  IM    
Department of Chemistry and SCS Center, University of Modena and Reggio Emilia, Via G. Campi 183, Modena, Italy.
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MeSH Terms
Computer Simulation
Fluorine / chemistry*
Fluorine Compounds / chemistry
Ions / chemistry
Models, Molecular
Molecular Conformation
X-Ray Diffraction
Reg. No./Substance:
0/Fluorine Compounds; 0/Ions; 7782-41-4/Fluorine

From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine

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