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Molecular dynamics simulations of polycarbonate doped with Lemke chromophores
KTH, School of Biotechnology (BIO), Theoretical Chemistry.ORCID iD: 0000-0002-1763-9383
2007 (English)In: Journal of Physical Chemistry B, ISSN 1520-6106, E-ISSN 1520-5207, Vol. 111, no 36, 10645-10650 p.Article in journal (Refereed) Published
Abstract [en]

In the search for optimal electro-optical modulating materials we report in this work molecular dynamics simulations of polycarbonate doped with Lemke chromophores which is a promising candidate system for materials with such functionality. The simulations cover the electric field poling effects on the chromophore order at a temperature above the glass transition temperature (T-g) of the material, the cooling procedure from liquid state to the glass state in the presence of the poling field, and the back relaxation of the system after removal of the field. Our study shows that electric field poling results in a higher chromophore order and that the order is also maintained during the cooling procedure with the poling field applied. In the liquid state, the applied poling field has little effect on the structure of the material. However, after the cooling procedure, the structure changes significantly because the polymer matrix tends to become closely packed. Our study thus indicates that for the bulk material, the structure of the host matrix is very important in determining the performance of the material.

Place, publisher, year, edition, pages
2007. Vol. 111, no 36, 10645-10650 p.
Keyword [en]
poled guest-host, particle mesh ewald, thermal-stability, field, polymer, systems, relaxation
Identifiers
URN: urn:nbn:se:kth:diva-16944DOI: 10.1021/jp072560rISI: 000249329500004Scopus ID: 2-s2.0-34848837627OAI: oai:DiVA.org:kth-16944DiVA: diva2:334987
Note
QC 20100525Available from: 2010-08-05 Created: 2010-08-05 Last updated: 2017-12-12Bibliographically approved

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Ågren, Hans

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