| EPSRC Reference: |
GR/L32477/02 |
| Title: |
SIMULATIONS OF LIQUID-LIQUID INTERFACES: NON-LINEAR OPTICAL EFFECTS AND THE ROLE OF POLARIZATION |
| Principal Investigator: |
Tildesley, Professor D |
| Other Investigators: |
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| Department: |
Sch of Chemistry |
| Organisation: |
University of Southampton |
| Scheme: |
Standard Research (Pre-FEC) |
| Starts: |
01 January 1998 |
Ends: |
31 December 1998 |
Value (£): |
53,870
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| No relevance to Underpinning Sectors |
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Summary on Grant Application Form |
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The liquid/liquid interface between two partially miscible liquids creates a symmetry breaking field that causes orientation ordering of the molecule in surface region. This orientation ordering results in an electric field, a non-linear optical susceptibility and unusual molecular dynamics in the interfacial region. In this application, we are proposing to extend the Dl-Poly package to handle induced non-linear polarisation explicitly. We will reparameterise the polarisable model of water and hexane and will use the extended lagrangian method to estimate the non-linear susceptibility at the interface. The hyperpolarisability of the flexible surfactant molecules will follow directly from the extended lagrangian model without resource to a group contribution method and we will study the effect of ionic and non-ionic surfactants on surface structure, surface fields and surface non-linear susceptibility.
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Key Findings |
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This information can now be found on Gateway to Research (GtR) http://gtr.rcuk.ac.uk
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Potential use in non-academic contexts |
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This information can now be found on Gateway to Research (GtR) http://gtr.rcuk.ac.uk
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Impacts |
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| Description |
This information can now be found on Gateway to Research (GtR) http://gtr.rcuk.ac.uk |
| Summary |
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| Date Materialised |
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Sectors submitted by the Researcher |
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This information can now be found on Gateway to Research (GtR) http://gtr.rcuk.ac.uk
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| Project URL: |
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| Further Information: |
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| Organisation Website: |
http://www.soton.ac.uk |