Glasses belonging to the Na2O-CaO-P2O5-SiO2 system and modified by CaF2 substitution for CaO and Na2Oalternatively, were synthesized and characterized experimentally and computationally. The results of moleculardynamics simulations show that fluorine is almost exclusively bonded to modifier cations (Ca and Na) withcoordination number close to 4. A similar mean coordination number value is found in the crystal phasesobtained by means of thermal treatment at fixed temperature. Addition of fluorine increases the polymerizationof silicate tetrahedra by removing modifiers from the siliceous matrix. No appreciable amount of Si-F bondsare detected.

Elucidation of the Structural Role of Fluorine in Potentially Bioactive Glasses by Experimental and Computational Investigation / Lusvardi, Gigliola; Malavasi, Gianluca; M., Cortada; Menabue, Ledi; Menziani, Maria Cristina; Pedone, Alfonso; Segre, Ulderico. - In: JOURNAL OF PHYSICAL CHEMISTRY. B, CONDENSED MATTER, MATERIALS, SURFACES, INTERFACES & BIOPHYSICAL. - ISSN 1520-6106. - ELETTRONICO. - 112:40(2008), pp. 12730-12739. [10.1021/jp803031z]

Elucidation of the Structural Role of Fluorine in Potentially Bioactive Glasses by Experimental and Computational Investigation

LUSVARDI, Gigliola;MALAVASI, Gianluca;MENABUE, Ledi;MENZIANI, Maria Cristina;PEDONE, Alfonso;SEGRE, Ulderico
2008

Abstract

Glasses belonging to the Na2O-CaO-P2O5-SiO2 system and modified by CaF2 substitution for CaO and Na2Oalternatively, were synthesized and characterized experimentally and computationally. The results of moleculardynamics simulations show that fluorine is almost exclusively bonded to modifier cations (Ca and Na) withcoordination number close to 4. A similar mean coordination number value is found in the crystal phasesobtained by means of thermal treatment at fixed temperature. Addition of fluorine increases the polymerizationof silicate tetrahedra by removing modifiers from the siliceous matrix. No appreciable amount of Si-F bondsare detected.
2008
112
40
12730
12739
Elucidation of the Structural Role of Fluorine in Potentially Bioactive Glasses by Experimental and Computational Investigation / Lusvardi, Gigliola; Malavasi, Gianluca; M., Cortada; Menabue, Ledi; Menziani, Maria Cristina; Pedone, Alfonso; Segre, Ulderico. - In: JOURNAL OF PHYSICAL CHEMISTRY. B, CONDENSED MATTER, MATERIALS, SURFACES, INTERFACES & BIOPHYSICAL. - ISSN 1520-6106. - ELETTRONICO. - 112:40(2008), pp. 12730-12739. [10.1021/jp803031z]
Lusvardi, Gigliola; Malavasi, Gianluca; M., Cortada; Menabue, Ledi; Menziani, Maria Cristina; Pedone, Alfonso; Segre, Ulderico
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11380/612421
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