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

    Structure of hydrated calcium carbonates: A first-principles study

    194259_194259.pdf (327.0Kb)
    Access Status
    Open access
    Authors
    Demichelis, Raffaella
    Raiteri, Paolo
    Gale, Julian
    Date
    2013
    Type
    Journal Article
    
    Metadata
    Show full item record
    Citation
    Demichelis, Raffaella and Raiteri, Paolo and Gale, Julian D. 2013. Structure of hydrated calcium carbonates: A first-principles study. Journal of Crystal Growth. 401: pp. 33-37.
    Source Title
    Journal of Crystal Growth
    DOI
    10.1016/j.jcrysgro.2013.10.064
    ISSN
    00220248
    Remarks

    NOTICE: This is the author’s version of a work that was accepted for publication in Journal of Crystal Growth. Changes resulting from the publishing process, such as peer review, editing, corrections, structural formatting and other quality control mechanisms may not be reflected in this document. Changes may have been made to this work since it was submitted for publication. A definitive version was subsequently published in Journal of Crystal Growth. 401: pp. 33-37. (2014). doi: 10.1016/j.jcrysgro.2013.10.064

    URI
    http://hdl.handle.net/20.500.11937/15752
    Collection
    • Curtin Research Publications
    Abstract

    The structures of both ikaite (CaCO3·6H2O) and monohydrocalcite (CaCO3·H2O) were computed at the PBE0 level of theory, using all electron Gaussian type basis sets. Correction for the long-range dispersion contribution was included for the oxygen–oxygen interactions by using an additive pairwise term with the atomic coefficients fitted against the calcite vs aragonite enthalpy difference. The potential chirality of monohydrocalcite is discussed, as well as the helical motifs created by the three-fold rototranslational axes parallel to the [001] direction. These elements represent a significant link between monohydrocalcite and vaterite, both appearing as intermediate species during CaCO3 crystallization from amorphous calcium carbonate. The hydrogen bond pattern, never fully discussed for monohydrocalcite, is here described and compared to the available experimental data. Both phases are characterized by the presence of hydrogen bonds of moderate to high strength. Water molecules in monohydrocalcite interact quite strongly with 2 View the MathML source units through such hydrogen bonds, whereas their interaction with each other is minor. On the contrary, water molecules in ikaite create a complex network of hydrogen bonds, where each water molecule is strongly hydrogen bonded to one View the MathML source anion and to one or two other water molecules.

    Related items

    Showing items related by title, author, creator and subject.

    • Formation and characteristics of glucose oligomers during the hydrolysis of cellulose in hot-compressed water
      Yu, Yun (2009)
      Energy production from fossil fuels results in significant carbon dioxide emission, which is a key contributor to global warming and the problems related to climate change. Biomass is recognized as an important part of ...
    • Modelling the effects of salt solutions on the hydration of calcium ions
      Di Tommaso, D.; Ruiz-Agudo, E.; de Leeuw, N.; Putnis, Andrew; Putnis, C. (2014)
      Classical molecular dynamics simulations of several aqueous alkali halide salt solutions have been used to determine the effect of electrolytes on the structure of water and the hydration properties of calcium ions. ...
    • Analysis of students’ diagrams of water molecules in snowflakes to reveal their conceptual understanding of hydrogen bonds
      Matovu, Henry ; Won, Mihye ; Treagust, David ; Mocerino, Mauro ; Ungu, Dewi ; Tsai, Chin-Chung; Tasker, Roy (2022)
      Recent studies have reported a growing trend of using student-generated diagrams for assessment in science teaching and research. However, many educators tend to use diagrams to explore students’ perceptions of scientists ...
    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.