Grid-based dynamic electronic publication: A case study using combined experiment and simulation studies of crown ethers at the air/water interface.
Esther R Rousay, Hongchen Fu, Jamie M Robinson, Jeremy G Frey, Jonathan W Essex
School of Chemistry, University of Southampton,
Highfield, Southampton, SO17 1BJ, UK

Abstract The Publication@Source Paradigm and Challenges Body Molecular Dynamics Simulations Comparisons and Conclusions Acknowledgements Appendix:The TriScapeRDF browser References Glossary Search
Case Study Crown ether molecules at the water/air interface Introduction Benzo-15-Crown-5 UV Spectrum of Benzo-15-Crown-5 Surface Tension Measurements Second Harmonic Generation SHG Isotherm SHG Isotherm .2 Polarisation Dependence Polarisation Dependance Analysis The molecular hyperpolarisability and molecular orientation The molecular hyperpolarisability and molecular orientation .2 Analysis

Polarisation Dependence

The SHG signal was recorded at fourteen input polarisations for each of three output polarisations at several aqueous concentrations of the crown ether. This allows the determination of the orientation of the crown ether at the interface. A typical set of results at a concentration of 4 mM is presented in figure 7:

Figure 7. Typical set of polarisation data for benzo-15-crown-5 at a concentration of 4 mM. Information on the fitted curves and the experimental data behind each plotted data point is available via links on each point or curve.

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