Details
| Originalsprache | Englisch |
|---|---|
| Seiten (von - bis) | 8015-8027 |
| Seitenumfang | 13 |
| Fachzeitschrift | Journal of Physical Chemistry |
| Jahrgang | 129 |
| Ausgabenummer | 31 |
| Frühes Online-Datum | 25 Juli 2025 |
| Publikationsstatus | Veröffentlicht - 7 Aug. 2025 |
Abstract
Nonlinear optical polymer-based materials are promising candidates for future high-bandwidth data processing and other optically driven applications. This class of materials consists of noncentrosymmetrically aligned electro-optic (EO) active chromophores embedded in a polymer matrix. However, there are no experimental measurement methods available to directly investigate the molecular orientation of individual chromophore molecules in the polymer matrix. Therefore, a reliable simulation protocol was developed to fill this gap. This study extends previous work in the context of larger atomistic polymer models and a contemporary chromophore molecule. In contrast to earlier approaches, a quantum mechanical continuum solvation method is introduced to account for local field effects. The experimentally accessible EO tensor element r 33is calculated and contextualized with other studies; good agreement with experimental values is demonstrated. We provide a comprehensive molecular simulation protocol for the design, development, and analysis of novel materials.
ASJC Scopus Sachgebiete
- Werkstoffwissenschaften (insg.)
- Oberflächen, Beschichtungen und Folien
- Chemie (insg.)
- Physikalische und Theoretische Chemie
- Werkstoffwissenschaften (insg.)
- Werkstoffchemie
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in: Journal of Physical Chemistry, Jahrgang 129, Nr. 31, 07.08.2025, S. 8015-8027.
Publikation: Beitrag in Fachzeitschrift › Artikel › Forschung › Peer-Review
}
TY - JOUR
T1 - Molecular Dynamics Simulations of Electric Field Poled Poly(methyl methacrylate) Doped with Tricyanopyrroline Chromophores
AU - Denda, Nils Marvin
AU - Rohloff, Erik
AU - Kurth, Florens
AU - Zhao, Li
AU - Johannes, Hans-Hermann
AU - König, Carolin
AU - Kowalsky, Wolfgang
AU - Behrens, Peter
AU - Schneider, Andreas
N1 - Publisher Copyright: © 2025 The Authors. Published by American Chemical Society
PY - 2025/8/7
Y1 - 2025/8/7
N2 - Nonlinear optical polymer-based materials are promising candidates for future high-bandwidth data processing and other optically driven applications. This class of materials consists of noncentrosymmetrically aligned electro-optic (EO) active chromophores embedded in a polymer matrix. However, there are no experimental measurement methods available to directly investigate the molecular orientation of individual chromophore molecules in the polymer matrix. Therefore, a reliable simulation protocol was developed to fill this gap. This study extends previous work in the context of larger atomistic polymer models and a contemporary chromophore molecule. In contrast to earlier approaches, a quantum mechanical continuum solvation method is introduced to account for local field effects. The experimentally accessible EO tensor element r 33is calculated and contextualized with other studies; good agreement with experimental values is demonstrated. We provide a comprehensive molecular simulation protocol for the design, development, and analysis of novel materials.
AB - Nonlinear optical polymer-based materials are promising candidates for future high-bandwidth data processing and other optically driven applications. This class of materials consists of noncentrosymmetrically aligned electro-optic (EO) active chromophores embedded in a polymer matrix. However, there are no experimental measurement methods available to directly investigate the molecular orientation of individual chromophore molecules in the polymer matrix. Therefore, a reliable simulation protocol was developed to fill this gap. This study extends previous work in the context of larger atomistic polymer models and a contemporary chromophore molecule. In contrast to earlier approaches, a quantum mechanical continuum solvation method is introduced to account for local field effects. The experimentally accessible EO tensor element r 33is calculated and contextualized with other studies; good agreement with experimental values is demonstrated. We provide a comprehensive molecular simulation protocol for the design, development, and analysis of novel materials.
UR - http://www.scopus.com/inward/record.url?scp=105013157550&partnerID=8YFLogxK
U2 - 10.1021/acs.jpcb.5c02832
DO - 10.1021/acs.jpcb.5c02832
M3 - Article
VL - 129
SP - 8015
EP - 8027
JO - Journal of Physical Chemistry
JF - Journal of Physical Chemistry
SN - 0022-3654
IS - 31
ER -