Grid-based dynamic electronic publication: a case study using combined experiment and simulation studies of crown ethers at the air/water interface.

Abstract

Conventional paper-based scientific publications are limited in the amount of data and interaction they can provide. Simply placing an electronic copy of such a publication on the web makes for easier distribution, but more can be achieved by making use of the technology to navigate through the paper, to show the links between calculated parameters and the data, and provide access to the chain of calculated results all the way back to the raw data and ultimately the laboratory notebook. While the paper version of this publication is in a relatively conventional form, an interactive demonstrator version (available at http://epaper.combe.chem.soton.ac.uk and as an installable package) illustrates the concepts of publication@source, whereby all the figures and data presented in the paper are linked back to the original raw data together with a description of the processes by which the raw data were analysed. This level of interactivity is achieved using semantic technologies, which have the additional advantage of making the final document subsequently available and navigable by automated techniques. We present the combined information from experimental studies of surface tension and second harmonic generation (SHG) on the behaviour of benzo-15-crown-5 at the solution/air interface, together with a molecular dynamics computer simulation, to demonstrate how the simulation aids the interpretation of the SHG experiment. The adsorption isotherm was determined using SHG and fitted to a Langmuir isotherm giving Delta ads G0=26 kJ mol-1.