Molecular simulations of poly(3-alkylthiophene)s : thermochromism and transport behaviour of dopants
Citation:
Hongwei Xie, 'Molecular simulations of poly(3-alkylthiophene)s : thermochromism and transport behaviour of dopants', [thesis], Trinity College (Dublin, Ireland). School of Chemistry, 2001, pp 239Download Item:
Xie TCD THESIS 6326 Molecular simulations.pdf (PDF) 176.5Mb
Abstract:
The solubility, processability, environmental stability and thermochromism of poly(3-alkylthiophenes) (P3ATs) in comparison with other π-conjugated conducting
polymers make these materials attractive choices for both theoretical and experimental investigations of polymers with electrical and optical activity. In the work reported here the thermochromic phenomena and dopant transport behavior in these materials are studied on an atomic level by using molecular mechanics (MM) and molecular dynamics (MD) simulations.
Author: Xie, Hongwei
Advisor:
Morton-Blake, TonyQualification name:
Doctor of Philosophy (Ph.D.)Publisher:
Trinity College (Dublin, Ireland). School of ChemistryNote:
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Full text availableKeywords:
Chemistry, Ph.D., Ph.D. Trinity College DublinLicences: