Curtin University Homepage
  • Library
  • Help
    • Admin

    espace - Curtin’s institutional repository

    JavaScript is disabled for your browser. Some features of this site may not work without it.
    View Item 
    • espace Home
    • espace
    • Curtin Research Publications
    • View Item
    • espace Home
    • espace
    • Curtin Research Publications
    • View Item

    Ab Initio Modelling of the Structure and Properties of Crystalline Calcium Carbonate

    Access Status
    Fulltext not available
    Authors
    Demichelis, Raffaella
    Raiteri, Paolo
    Gale, Julian
    Date
    2016
    Type
    Book Chapter
    
    Metadata
    Show full item record
    Citation
    Demichelis, R. and Raiteri, P. and Gale, J. 2016. Ab Initio Modelling of the Structure and Properties of Crystalline Calcium Carbonate. In New perspectives on mineral nucleation and growth: From solution precursors to solid materials, 113-135. Switzerland: Springer.
    Source Title
    New perspectives on mineral nucleation and growth: From solution precursors to solid materials
    DOI
    10.1007/978-3-319-45669-0_6
    School
    Department of Chemistry
    URI
    http://hdl.handle.net/20.500.11937/51325
    Collection
    • Curtin Research Publications
    Abstract

    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.

    Related items

    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 pyrolysis
      Wang, 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 suspensions
      Jiang, 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 ...
    • Determination of the structure of y-alumina using empirical and first principle calculations combined with supporting experiments
      Paglia, Gianluca (2004)
      Aluminas have had some form of chemical and industrial use throughout history. For little over a century corundum (α-Al2O3) has been the most widely used and known of the aluminas. The emerging metastable aluminas, including ...
    Advanced search

    Browse

    Communities & CollectionsIssue DateAuthorTitleSubjectDocument TypeThis CollectionIssue DateAuthorTitleSubjectDocument Type

    My Account

    Admin

    Statistics

    Most Popular ItemsStatistics by CountryMost Popular Authors

    Follow Curtin

    • 
    • 
    • 
    • 
    • 

    CRICOS Provider Code: 00301JABN: 99 143 842 569TEQSA: PRV12158

    Copyright | Disclaimer | Privacy statement | Accessibility

    Curtin would like to pay respect to the Aboriginal and Torres Strait Islander members of our community by acknowledging the traditional owners of the land on which the Perth campus is located, the Whadjuk people of the Nyungar Nation; and on our Kalgoorlie campus, the Wongutha people of the North-Eastern Goldfields.