Ab Initio Modelling of the Structure and Properties of Crystalline Calcium Carbonate
MetadataShow full item record
Many biominerals occur as crystalline materials, and their formation often involves steps where metastable crystalline phases appear. The latter can correspond either to intermediate species that then transform into more stable phases or to the final mineral crystal. Because of their instability and rare occurrence, the structure and properties of such intermediate metastable phases may not always be fully understood from experiment alone. Vaterite (CaCO3) is one such phase, and recent advances in understanding its complex structure were achieved through ab initio modelling techniques. This chapter will highlight the importance of achieving a comprehensive understanding of the atomic details of the crystalline phases involved in biomineralisation. Examples will be focused on calcium carbonate, and especially on vaterite, and ab initio methods based on density functional theory (DFT) will be proposed as the main tool to undertake this kind of investigation, together with more traditional techniques such as spectroscopic methods, microscopies and X-ray and neutron diffraction.
Showing items related by title, author, creator and subject.
Effect of cellulose crystallinity on the formation of a liquid intermediate and on product distribution during pyrolysisWang, Zhouhong; McDonald, Armando; Westerhof, Roel; Kersten, Sascha; Cuba-Torres, Christian; Ha, Su; Pecha, Brennan; Garcia-Perez, Manuel (2013)The effect of cellulose crystallinity on the formation of a liquid intermediate and on its thermal degradation was studied thermogravimetrically and by Py-GC/MS using a control cellulose (Avicel, crystallinity at 60.5%) ...
Influence of particle size and tunable interactions on isotropic–nematic transition of block copolymer single crystal platelet suspensionsJiang, Chunbo; Huang, Haiying; Ma, Cungui; He, Tianbai; Zhang, Fajun (2013)We have studied the influence of the particle size and the tunable lateral interactions on the isotropic–nematic (I–N) phase transition of a plate-like colloidal system. The particles are single crystals of a block copolymer ...
Effect of vanadium ion implantation on the crystallization kinetics and phase transformation of electrospun TiO2 nanofibersAlbetran, H.; O Connor, B.; Prida, V.; Low, It Meng (2015)The influence of V ion implantation on the thermal response of electrospun amorphous TiO2 nanofibers was studied with reference to structural phase transformation behavior, using in situ synchrotron radiation diffraction ...