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- W1614252589 abstract "Crystals grown in organic or biological environmentsoften show more complex morphologies than those generatedusing more conventional methods. For this reason techniquesallowing control of the size and shape of crystal growth inorganic solutions are of current industrial and academicimportance. However, there still remains uncertainty overthe exact mechanisms by which these processes progress.Computer modelling provides one route to improving ourunderstanding of these processes.In this work we report initial results modelling theinteraction between alcohol solutions and the (10.4) surface ofcalcite, which dominates the morphology of conventionallygrown crystals, expanding on previous studies undertaken inthis area. The DL_POLY 2 molecular dynamics packagehas been used to simulate several alcohol-calcite systems.These simulations, and subsequent analysis, suggest that anincrease in the carbon chain length of the alcohol results in adecrease of the interfacial energy, which infers that the longerchain alcohols are therefore less tightly bound to the calcitesurface.Analysis of the radial distribution functions (RDF),demonstrates that the distance between the surface Ca ions andthe alochol oxygen in the adsorption layer is approximately1.5 A and the separation between the CO3 oxygen and the –OH hydrogen to be around 2.5 A, demonstrating that thestrong interations exist between the molecules and the surface.This is further demonstrated when the density profileperpendicular to the surface is considered, where a highlyordered adsorption layer is observed together with less welldefined secondary layers further from the surface.Future work will extend this study to consider theinterface between stepped calcite surfaces and alcohol and willalso consider the co-adsoption of water and alcohol at thesurface." @default.
- W1614252589 created "2016-06-24" @default.
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- W1614252589 date "2009-06-01" @default.
- W1614252589 modified "2023-09-23" @default.
- W1614252589 title "Computer modelling of the interfacebetween alcohols and the (10.4)calcite surface" @default.
- W1614252589 hasPublicationYear "2009" @default.
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