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Title: Studies at the solution/air interface by experiment and molecular dynamics simulations
Author: Rousay, Esther R.
ISNI:       0000 0001 3538 3521
Awarding Body: University of Southampton
Current Institution: University of Southampton
Date of Award: 2005
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The behaviour of benzo-15-crown-5 and 4-nitrobenzo-15-crown-5 at the aqueous solution/air interface has been studied, as a function of bulk concentration, using surface tension measurements, second harmonic generation (SHG) spectroscopy and molecular dynamics (MD) computer simulations. From the surface tension measurements, the area occupied per molecule at the surface is derived over a bulk concentration range between 0 and 10 mM. This is used to set up a series of MD simulations, which enable investigation of the crown ethers on an atomistic scale. These simulations allow the calculation of parameters that influence the second harmonic response of the system, such as the angle of the molecule to the surface normal and the order parameters (PI), (P2) and (P3). An estimate of the interfacial refractive index, nint of the system may also be obtained. The conformations which may be adopted by the crown ethers at the surface are also examined, SHG analysis also relies upon several assumptions about the system under vestigation, and through the simulations, it is possible to examine the validity of these assumptions. The combination of these fr..ree tech..'1iques greatly increases the understanding of the systems investigated, and also allows a critical analysis of the limitations and assumptions used.
Supervisor: Not available Sponsor: Not available
Qualification Name: Thesis (Ph.D.) Qualification Level: Doctoral
EThOS ID:  DOI: Not available