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 Dependance Analysis

The polarization data has been analysed using two different approaches. The equations relating the intensity and the input polarisation angle are 21

Is = |C sin 2γ |2(3)

Ip = |A cos2γ + B sin2γ |2(4)

I45 = |A cos2γ + B sin2γ +C sin 2γ|2 (5)

Where:

A = a2 χxzx+ a3 χzxx+ a4 χzzz(6)

B = a5 χzxx (7)

C = a1 χxzx (8)

The ai coefficients are combinations of Fresnel factors, which using a 3-layer model (air, interface and water) take into account the dependence on the refractive indices of the phases and the angle of incidence of the fundamental and ?reflected angle? of the second harmonic wavelength22. The parameters used in this work are given in table 2. At this stage the value of the interfacial refractive index, nint, was assumed to be the average value of the bulk media refractive indices, nair and nwater. This gives a value of nint=1.167.

n a1 a2 a3 a4 a5 a6

1.167

0.25

-0.22

0.12

0.15

0.19

0.25

Table 2: The ai coefficients derived for benzo-15-crown-5


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