Doctoral students seminar (February 26, 2019)

Mozhdeh Abbasi on “Low-field NMR investigations of polymer immobilization in nanocomposites”
Fabio Müller on “Monte Carlo Simulation of the adsorption of P3HT to a Silver Substrate”

Location: UL, Linnéstr. 5, SR 221
Time: 3.30pm-5.00pm

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Low-field NMR investigations of polymer immobilization in nanocomposites

Mozhdeh Abbasi

Adding nanosized fillers into the polymer matrix alter their mechanical properties from the behavior of the pure state and results in polymer nanocomposites. We used low-resolution 1H NMR spectroscopy to study model filled samples consisting of a poly(ethylene oxide), partially mixed with spherical silica nanoparticles and also intercalated PEO/clay nanocomposites. It is well known that structure of nanocomposites are strongly affected by the particle properties, polymer molecular weight and structure and nature of the interactions between them while the detailed physical understanding of the macroscopic features on a molecular basis of nanocomposites is still under debate. Hence, in order to control and optimize the properties of polymer nanocomposites we need to know the structure and features of the filler/polymer interface and the resulting interfacial region between polymer and nanoparticles that form due to the attractive interaction between them.

Monte Carlo Simulation of the adsorption of P3HT to a Silver Substrate

Fabio Müller

We investigate the Adsorption of Poly-3-Hexyl-Thiophene (P3HT) on a Ag (111)  surface employing generalized ensemble Monte Carlo techniques.  The P3HT is modeled by the coarse-grained formulation by Huang et al. [1] and the interaction with the surface is modeled using the description by Steele [2].  In this framework we try to conciliate the coarse-grained description of the polymer and the atomistic type interaction with the surface.

[1] D.M. Huang, R. Faller, K. Do, A.J. Moule, J. Chem. Theory Comput. 6, 526 (2009).
[2] W. A. Steele, Surf. Sci. 36, 317 (1973).

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