UCL Discovery
UCL home » Library Services » Electronic resources » UCL Discovery

Computational studies of phosphate clusters and bioglasses

Tang, E.; (2011) Computational studies of phosphate clusters and bioglasses. Doctoral thesis , UCL (University College London). Green open access

[thumbnail of 1322997.pdf]
Preview
PDF
1322997.pdf

Download (17MB)

Abstract

The aim of this PhD research project is to investigate the aqueous behaviours of phosphate species and the structure of bioactive phosphate glasses via computational modelling. Density functional theory has been employed as the core methodology throughout the project. The molecular structures of bioactive ternary phosphate-based glasses with compositions (P2O5)0.45(CaO)x(Na2O)0.55-x, where x = 0.30, 0.35 and 0.45, have been explored by a range of Car-Parrinello molecular simulations. Careful structure analysis has been carried out in order to provide an accurate description of the local structure and properties of these important materials for biomedical applications. This is followed by the Car–Parrinello molecular dynamics simulations of the first hydration shell structures. Extensive simulations provide new insights into hydrogen transfer and intermolecular and hydration properties of these important aqueous species. Apart from ab-initio molecular dynamics calculations, first principles density functional theory calculations with a cluster-continuum solvation model have been used to evaluate the relative energetic stabilities of various phosphate oligomers in an aqueous environment. As a result, an illustrative picture of different aspects of phosphate species related to the dissolution behaviour of bioactive phosphate glasses was built up from various angles, which will form a solid foundation for further computational studies of bioactive phosphate glasses in the future.

Type: Thesis (Doctoral)
Title: Computational studies of phosphate clusters and bioglasses
Open access status: An open access version is available from UCL Discovery
Language: English
UCL classification: UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Chemistry
URI: https://discovery.ucl.ac.uk/id/eprint/1322997
Downloads since deposit
814Downloads
Download activity - last month
Download activity - last 12 months
Downloads by country - last 12 months

Archive Staff Only

View Item View Item