I am currently investigating if polymer-based nanocomposites with nanoscaled ceramic-particlefillers could be processed into filaments for the FDM printing technology.

Before conducting any experiments I want to evaluate the adsorption behaviour between...

(A) surface-treated ceramic nanoparticles for PMMA/PS blends.

(B) non-surface-treated ceramic nanoparticles for PMMA/PS blends.

The surface treatment was done with the ligands:

Ethyl 3,4-dihydroxycinnamate

allyl malonic acid

3-(Trimethoxysilyl)propylmethacrylat

First I modelled a single molecule of each ligand. Then I repeated the process for 5 repetition units for the polymers. Then I imported a zirconia cubic cell, cleaved it (100-plane, as an example, not mandatory) and defined the plane with 10 x 5 ängström.

The evaluation was performed in Materials studio 2022 with the forcite option geometry optimization (COMPASS III) for all single components to obtain the Energie of Ligands/the zirconia surface.

After that I performed the forctite option quench (COMPASS III) at room temperature to optain the total energy, which includes all binding as well as non-binding interactions between the zirconia surface/ligand or polymer.

After that I calculated the adsorption energy with

Energy (Adsorption) = Energy (total) - [Energy (Ligand or Polymer) + Energy (zirconia surface)]

The results showed that a surface treatment with the mentioned ligands could indicate a stronger bond between zirconia/ligand/polymer then zirconia/polymer. In order to verify this I need experimental referenc data to similar material systems.