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Molecular Dynamics Study on the Photothermal Actuation of a Glassy Photoresponsive Polymer Reinforced with Gold Nanoparticles with Size Effect

Title
Molecular Dynamics Study on the Photothermal Actuation of a Glassy Photoresponsive Polymer Reinforced with Gold Nanoparticles with Size Effect
Author
최준명
Keywords
gold nanoparticle; molecular dynamics simulation; nanocomposites; photoresponsive polymer (PRP); photothermal actuation; size effect
Issue Date
2016-08
Publisher
AMER CHEMICAL SOC
Citation
ACS APPLIED MATERIALS & INTERFACES, v. 8, No. 36, Page. 24008-24024
Abstract
We investigated the optical and thermal actuation behavior of densely cross-linked photoresponsive polymer (PRP) and polymer nano composites containing gold nanoparticles (PRP/Au) using all-atom molecular dynamics (MD) simulations. The modeled molecular structures contain a large number of photoreactive mesogens with linear orientation. Flexible side chains are interconnected through covalent bonds under periodic boundary conditions. A switchable dihedral potential was applied on a diazene moiety to describe the photochemical trans-to-cis isomerization. To quantify the photoinduced molecular reorientation and its effect on the macroscopic actuation of the neat PRP and PRP/Au materials, we characterized the photostrain and other material properties including elastic stiffness and thermal stability according to the photoisomerization ratio of the reactive groups. We particularly examined the effect of nanoparticle size on the photothermal actuation by varying the diameter of the nanofiller (10-20 angstrom) under the same volume fraction of 1.62%. The results indicated that the insertion of the gold nanoparticles enlarges the photostrain of the material while enhancing its mechanical stiffness and thermal stability. When the diameter of the nanoparticle reaches a size similar to or smaller than the length of the mesogen, the interfacial energy between the nanofiller and the surrounding polymer matrix does not significantly affect the alignment of the mesogens, but rather the adsorption energy at the interface generates a stable interphase layer. Hence, these improvements were more effective as the size of the gold nanoparticle decreased. The present findings suggest a wider analysis of the nanofiller-reinforced PRP composites and could be a guide for the mechanical design of the PRP actuator system.
URI
https://pubs.acs.org/doi/abs/10.1021/acsami.6b04818https://repository.hanyang.ac.kr/handle/20.500.11754/105900
ISSN
1944-8244
DOI
10.1021/acsami.6b04818
Appears in Collections:
COLLEGE OF ENGINEERING SCIENCES[E](공학대학) > MECHANICAL ENGINEERING(기계공학과) > Articles
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