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dc.contributor.authorSaxena, A.*
dc.contributor.authorKendrick, John*
dc.contributor.authorGrimsey, Ian M.*
dc.contributor.authorMackin, L.*
dc.date.accessioned2009-09-14T12:40:16Z
dc.date.available2009-09-14T12:40:16Z
dc.date.issued2007
dc.identifier.citationSaxena, A., Kendrick, J., Grimsey, I.M. and Mackin, L. Application of molecular modelling to determine the surface energy of mannitol. International Journal of Pharmaceutics. Vol. 343, No. 1-2, pp. 173-180.en
dc.identifier.urihttp://hdl.handle.net/10454/3441
dc.descriptionNoen
dc.description.abstractIn this paper, molecular modelling was used to investigate the nature of probe/surface interactions during the analysis of Dß-mannitol using inverse gas chromatography (IGC). IGC was used to experimentally measure the dispersive components of surface free energy () and the specific components of free energy of adsorption () of Dß-mannitol by calculating the retention time of non-polar (n-alkanes) and polar (tetrahydrofuran and chloroform) probes, respectively. The results showed that Dß-mannitol surface is acidic in nature because the basic probe had more interaction with the surface as compared to acidic probe. Cerius2 software package was used to model the two morphologically important surfaces, which showed the presence of surface hydroxyl groups. Molecular dynamics simulations were performed in Cerius2 to model the adsorption of the same probes (n-alkanes, tetrahydrofuran and chloroform) on the Dß-mannitol surfaces. The adsorption energies calculated from the simulation showed a close match to those determined experimentally. The calculated values are slightly higher for all probes except chloroform, but as a single perfect crystal was modelled without considering the effect of impurities, solvent and other physical factors this is not unexpected.en
dc.language.isoenen
dc.relation.isreferencedbyhttp://dx.doi.org/10.1016/j.ijpharm.2007.05.019en
dc.subjectInverse gas chromatographyen
dc.subjectSurface free energyen
dc.subjectMannitolen
dc.subjectCrystal surfaceen
dc.subjectMolecular modellingen
dc.titleApplication of molecular modelling to determine the surface energy of mannitol.en
dc.status.refereedYesen
dc.typeArticleen
dc.type.versionNo full-text available in the repositoryen


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