Calcium Phosphate Prenucleation Complexes in Water by Means of ab Initio Molecular Dynamics Simulations

被引：39

作者：

Mancardi, Giulia ^{[1
]}

Terranova, Umberto ^{[1
,2
]}

de Leeuw, Nora H. ^{[1
,2
]}

机构：

[1] UCL, Dept Chem, 20 Gordon St, London WC1H 0AJ, England

[2] Cardiff Univ, Sch Chem, Main Bldg,Pk Place, Cardiff CF10 3XQ, S Glam, Wales

来源：

CRYSTAL GROWTH & DESIGN | 2016年 / 16卷 / 06期

基金：

英国工程与自然科学研究理事会;

关键词：

SPACE GAUSSIAN PSEUDOPOTENTIALS; DENSITY-FUNCTIONAL THEORY; LIQUID WATER; K-EDGE; NUCLEATION; HYDROXYAPATITE; CLUSTERS; PRINCIPLES;

D O I：

10.1021/acs.cgd.6b00327

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The nucleation of calcium phosphates, the main inorganic component of bone and tooth tissues, is thought to proceed by aggregation of prenucleation clusters recently identified as calcium triphosphate complexes. We have performed ab initio molecular dynamics simulations to elucidate their: structures and stabilities in aqueous solution. We find the calcium to be seven-coordinated by two water molecules, two bidentate phosphates, and one monodentate phosphate. Free energy results obtained using umbrella sampling simulations show that the complex with a Ca/P ratio of 1:3 is the most energetically favored and more thermodynamically stable than the free ions.

引用

页码：3353 / 3358

页数：6

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