Change search
ReferencesLink to record
Permanent link

Direct link
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
URN: urn:nbn:se:kth:diva-16944DOI: 10.1021/jp072560rISI: 000249329500004ScopusID: 2-s2.0-34848837627OAI: diva2:334987
QC 20100525Available from: 2010-08-05 Created: 2010-08-05Bibliographically approved

Open Access in DiVA

No full text

Other links

Publisher's full textScopus

Search in DiVA

By author/editor
Ågren, Hans
By organisation
Theoretical Chemistry
In the same journal
Journal of Physical Chemistry B

Search outside of DiVA

GoogleGoogle Scholar
The number of downloads is the sum of all downloads of full texts. It may include eg previous versions that are now no longer available

Altmetric score

Total: 18 hits
ReferencesLink to record
Permanent link

Direct link