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
Introduction Introduction - Compute Facility Figures Density Profiles Orientational Distribution


Figure 10

The figure shows the initial arrangement of the molecules in the simulation cell. Identical crown ether molecules are placed at each interface of the air/water interfaces of the water slab. The z-axis spacing of the cell is in total 300 ? (the depth of the slab, 60 ?, and then twice that on either side). Snapshots of the subsequent simulation showing flat and bent crown ether configurations are shown.

A snapshot of the crown ether in a flat conformation

A snapshot of the crown ether in a bent conformation

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