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

Case Study Crown ether molecules at the water/air interface

We present the results of some initial work on a combined experimental and computational approach to the investigation of the behaviour of a crown ether molecule at the air/water interface, using both interfacial second harmonic generation and molecular dynamics simulations. A benzo-crown ether was used to provide a suitable chromophore for resonant second harmonic generation. This choice exemplifies some of the difficulties involved in combing experimental and theoretical approaches as while this choice simplified the experiment it did lead to a more complex simulation.
Section Contents Next

Select Theme :