The initial stages of bioglass dissolution: a Car-Parrinello molecular-dynamics study of the glass-water interface

被引：37

作者：

Tilocca, Antonio ^{[1
,2
]}

Cormack, Alastair N. ^{[3
]}

机构：

[1] UCL, Dept Chem, London WC1H 0AJ, England

[2] UCL, Thomas Young Ctr Theory & Simulat Mat, London WC1H 0AJ, England

[3] Alfred Univ, New York State Coll Ceram, Alfred, NY 14802 USA

来源：

PROCEEDINGS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES | 2011年 / 467卷 / 2131期

基金：

英国工程与自然科学研究理事会;

关键词：

bioglass; molecular-dynamics simulations; dissolution; ANATASE TIO2(101); BIOACTIVE GLASSES; AMORPHOUS SILICA; SIMULATIONS; ADSORPTION; REACTIVITY; SURFACES; LAYERS;

D O I：

10.1098/rspa.2010.0519

中图分类号：

O [数理科学和化学]; P [天文学、地球科学]; Q [生物科学]; N [自然科学总论];

学科分类号：

07 ; 0710 ; 09 ;

摘要：

The initial dissolution stages following implantation of a biomaterial in a physiological environment are critical for its bioactive properties. Car-Parrinello molecular-dynamics (CPMD) simulations of the interface between the 45S5 bioglass surface and liquid water have been carried out to investigate these processes. The analysis of a 40 ps CPMD trajectory has highlighted the potential mechanism of Na(+)/H(+) exchange, leading to formation of surface silanols through water dissociation. Moreover, by comparing the properties of water layers arranged at different distances from the glass surface, we discuss the way in which the particular structure and composition of the bioglass surface affects the hydrogen-bond network and orientation of water in its close proximity.

引用

页码：2102 / 2111

页数：10

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