Modeling the structure formation process of twin polymerization

Hoffmann, Karl Heinz; Prehl, Janett

doi:10.1007/s11144-017-1303-y

Cited by 4 publications

(9 citation statements)

References 29 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…As shown in Figure 3 1 twin polymerizes to a phenolic resin ( 2 ) and silica network ( 3 ). From experimental [6,7,8,10,29,30] and theoretical [8,14,15,16,17,18] investigations it is known, that the acid catalyzed reaction mechanism is a reaction in a melt [8]. It can be characterized by three main reaction steps.…”

Section: Numerical Model Materials and Methodsmentioning

confidence: 99%

“…First, the methylene bonds open (ring opening process), second, the organic network formation via organic bond formations starts, and third, somehow later the inorganic network formation starts by opening the aryl bonds and forming the siloxane bonds at the same time. For further details to the reaction mechanism we refer the reader to [17,18,19].…”

Section: Numerical Model Materials and Methodsmentioning

confidence: 99%

“…Important questions like: “Which elements of the twin monomer structure need to be changed to obtain an nanoporous hybrid materials with a desired pore size distribution?” or “Where to tune the reaction mechanism to generate a specific application based material with desired specific surface area?” are still difficult to answer. To bridge this gap, in the last years several theoretical approaches [9,14,15,16,17,18,19] at different levels of detail have been established. From these investigations, we gain important insights into the reaction mechanism of the thermal, acid- and base-induced twin polymerization.…”

Section: Introductionmentioning

confidence: 99%

“…From these investigations, we gain important insights into the reaction mechanism of the thermal, acid- and base-induced twin polymerization. Furthermore, 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. It showed that important structural properties of the twin polymers, i.e., the pore size distribution [9], are reproduce in very good agreement with experiments.…”

Section: Introductionmentioning

confidence: 99%

“…The rBFM [9,18,19] is an extended lattice-based bond fluctuation model [20,21,22]. It opens up the possibility to systematically investigate the effects of all reaction relevant parameters and to evaluate their impact on the final morphology.…”

Section: Introductionmentioning

confidence: 99%

See 4 more Smart Citations

Morphology on Reaction Mechanism Dependency for Twin Polymerization

Prehl

Huster

2019

Polymers

Self Cite

View full text Add to dashboard Cite

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.

show abstract

Section: Numerical Model Materials and Methodsmentioning

confidence: 99%

Section: Numerical Model Materials and Methodsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 3 more Smart Citations

Morphology on Reaction Mechanism Dependency for Twin Polymerization

Prehl

Huster

2019

Polymers

Self Cite

View full text Add to dashboard Cite

show abstract

Twin Polymerization: A Unique Strategy towards Versatile Functional Materials

Scharf,

Notz,

Lang

2023

Eur J Inorg Chem

View full text Add to dashboard Cite

Twin polymerization (=TP), a non‐aqueous synthetic methodology for the preparation of inorganic‐organic hybrid materials, by using, for example, salicylic‐ or furfurylic‐functionalized main‐group elements and/or transition metal‐based twin monomers, results in the formation of interpenetrating phase (nano)domains in a single step. The chemical, analytical and physical properties including theoretical studies of the (co)polymerization process of the respective twin monomers, polymers and the as‐generated hybrid and composite materials are described. Furthermore, the synthesis of hierarchical materials such as carbon hollow spheres as well as the encapsulation of nanoparticles (=NPs) within them by applying TP is envisaged. TP gives access to a wide range of applications (e. g., coatings for a variety of substrates, textile functionalization, carbon materials for Li−S or redox‐flow batteries) which will be discussed herein. The use of NP‐decorated hybrid and composite materials and nanoparticular MgO as catalysts in heterogeneous catalysis is reported as well.

show abstract