Journal
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume 17, Issue 5, Pages 3490-3496Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c4cp05235h
Keywords
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Funding
- Maersk Olie og Gas A/S
- Danish National Advanced Technology Foundation through the Nano-Chalk Venture
- Danish Center for Scientific Computing (DCSC)
- Engineering and Physical Sciences Research Council [EP/I001514/1]
- Materials Interface with Biology (MIB) Consortium
- EPSRC [EP/I001514/1] Funding Source: UKRI
- Engineering and Physical Sciences Research Council [EP/I001514/1] Funding Source: researchfish
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A clearer understanding of calcite interactions with organic molecules would contribute to a range of fields including harnessing the secrets of biomineralisation where organisms produce hard parts, increasing oil production from spent reservoirs, remediating contaminated soils and drinking water aquifers and improving manufacturing methods for industrial products such as pigments, soft abrasives, building materials and optical devices. Biomineralisation by some species of blue green algae produces beautifully elaborate platelets of calcite where the individual crystals are of nanometer scale. Controlling their growth requires complex polysaccharides. Polysaccharide activity depends on the functionality of OH groups, so to simplify the system in order to get closer to a molecular level understanding, we investigated the interaction of OH from a suite of alcohols with clean, freshly cleaved calcite surfaces. X-ray photoelectron spectroscopy (XPS) provided binding energies and revealed the extent of surface coverage. Molecular dynamics (MD) simulations supplemented with information about molecule ordering, orientation and packing density. The results show that all alcohols studied bond with the calcite surface through the OH group, with their carbon chains sticking away in a standing-up orientation. Alcohol molecules are closely packed and form a well-ordered monolayer on the surface.
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