Abstract
An in-depth knowledge of the structure formation process and the resulting dependency of the morphology on the reaction mechanism is a key requirement in order to design application-oriented materials. For twin polymerization, the basic idea of the reaction process is established, and important structural properties of the final nanoporous hybrid materials are known. However, the effects of changing the reaction mechanism parameters on the final morphology is still an open issue. In this work, the dependence of the morphology on the reaction mechanism is investigated based on a previously introduced lattice-based Monte Carlo method, the reactive bond fluctuation model. We analyze the effects of the model parameters, such as movability, attraction, or reaction probabilities on structural properties, like the specific surface area, the radial distribution function, the local porosity distribution, or the total fraction of percolating elements. From these examinations, we can identify key factors to adapt structural properties to fulfill desired requirements for possible applications. Hereby, we point out which implications theses parameter changes have on the underlying chemical structure.
Highlights
In the last years, the design and development of simple process pathways for application-oriented materials has came up as an important field of research [1,2,3,4,5,6] in material science, chemistry, polymer engineering, and polymer technology
We kept the reaction mechanism and the basic composition of the twin monomer for our analysis as both can be recovered for many other twin monomers as well
We investigate various chemical and structural properties, that are directly or indirectly connected with the reaction mechanism, as the bond fractions, the specific surface area, the bulk and the local porosity, percolation effects and the radial distribution function for a wide range of possible parameter combinations
Summary
The design and development of simple process pathways for application-oriented materials has came up as an important field of research [1,2,3,4,5,6] in material science, chemistry, polymer engineering, and polymer technology. A reactive bond fluctuation model (rBFM) [9,18,19] has been derived which connects the structure formation process of the reaction mechanism with the macroscopic structural properties of the synthesized twin polymers. The main focus in this work will be the extraction of major influence factors on structural properties such as bond formation, phase separation, bulk and local porosity, specific surface area, radial distribution function and percolation of the final material This will be done for the organic–inorganic hybrid materials, as well as for the organic and the inorganic networks theirselves. A summary of the overall results and possible perspectives for further research are given
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