Modeling and Prediction of Microgel Synthesis: Conversion, Growth and Structure

Modeling and Prediction of Microgel Synthesis: Conversion, Growth and Structure

Microgels are cross-linked polymer networks in size of 10 - 1000 nm. In this thesis, three predictive models for the synthesis of poly(N-Vinylcaprolactam)-based microgels by precipitation polymerization are developed. The three models address the three characteristic properties of microgel synthesis - conversion, mic......
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<p>Microgels are cross-linked polymer networks in size of 10 - 1000 nm. In this thesis, three predictive models for the synthesis of poly(N-Vinylcaprolactam)-based microgels by precipitation polymerization are developed. The three models address the three characteristic properties of microgel synthesis - conversion, microgel growth and internal structure.</p><p>The first model is a reduced two-phase model, which is used for the investigation of the reaction progress and thus conversion in the microgel synthesis. The integration of parameter values from quantum mechanical calculations as well as experimental investigations elucidates the copolymerization of the monomer N-Vinylcaprolactam with the cross-linker. Further, it provides insight into fundamentals of the reaction, such as the primary reaction locus.</p><p>The second model describes additionally microgel growth as well as their size distribution. Simulations show the importance of radical absorption and aggregation for the micro
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Microgels are cross-linked polymer networks in size of 10 - 1000 nm. In this thesis, three predictive models for the synthesis of poly(N-Vinylcaprolactam)-based microgels by precipitation polymerization are developed. The three models address the three characteristic properties of microgel synthesis - conversion, microgel growth and internal structure.The first model is a reduced two-phase model, which is used for the investigation of the reaction progress and thus conversion in the microgel synthesis. The integration of parameter values from quantum mechanical calculations as well as experimental investigations elucidates the copolymerization of the monomer N-Vinylcaprolactam with the cross-linker. Further, it provides insight into fundamentals of the reaction, such as the primary reaction locus.The second model describes additionally microgel growth as well as their size distribution. Simulations show the importance of radical absorption and aggregation for the microgel growth. The uniform size distribution, which is typically obtained by precipitation polymerization, is thus the result of a short initial nucleation phase, which is followed by even growth of the formed microgels.The third model is a hybrid Kinetic Monte Carlo model. It provides additionally a prediction of the internal microgel structure. Stochastic simulation predicts the discrete aggregation of microgels as well as the individual reactions within the microgels. This model provides the fundamentals for a detailed depiction of the polymer network of microgels.The three models increase in the degree of detail. Therein, the models of higher fidelity benefit from the knowledge gained from the previous models. While the first and simplest model is best suited for the combination with experimental analysis and thus, model-based control and optimization, the third and most complex model is rather of predictive nature to complement experimental investigations. With step-by-step model development and incorporation of new approaches such as quantum mechanical calculations, the complexity of modeling the microgel synthesis is resolved.

Produktinformasjon

Oppdag Modeling and Prediction of Microgel Synthesis

Er du nysgjerrig på hvordan mikrogeller med en størrelse fra 10 til 1000 nm kan syntetiseres og modelleres? I masteroppgaven "Modeling and Prediction of Microgel Synthesis: Conversion, Growth and Structure" blir tre unike prediksjonsmodeller utviklet for å forstå sammensetningen og veksten av poly(N-Vinylcaprolactam)-baserte mikrogeller ved utfelling polymerisering.

Sentrale egenskaper ved mikrogelsyntese

Modellene som inngår i oppgaven tar for seg de tre karakteristiske egenskapene ved mikrogelsyntese:

  • Konvertering - En redusert to-fase modell gir innsikt i reaksjonsfremdriften.
  • Mikrogelvekst - En modell som beskriver vekstprosessene og størrelsesfordelingen av mikrogeler, med fokus på radikalabsorpsjon og aggregering.
  • Indre struktur - En hybrid Kinetisk Monte Carlo-modell som forutsier den indre strukturen til mikrogelen.

Avanserte modeller for en dypere forståelse

De tre modellene øker i detaljeringsgrad og bygger på tidligere lærdom:

  1. Den enkleste modellen passer best sammen med eksperimentell analyse for modell-basert kontroll og optimalisering.
  2. Den mest komplekse modellen er prediktiv og komplementerer eksperimentelle undersøkelser.

Ved å kombinere feilmeldinger fra hver modell gjør forskningen det mulig å løse kompleksiteten bak mikrogelsyntese. Med solide forankringer i både eksperimentell og teoretisk analyse vil du finne denne masteroppgaven uunnværlig for alle som er interessert i polymerforskning.

Hvorfor velge denne publikasjonen?

Med bruk av både kvantemekaniske beregninger og eksperimentelle metoder gir denne oppgaven en omfattende oversikt over mikrogelsyntesen. Den er perfekt for forskere, studenter, og fagfolk som ønsker å utvide sin kunnskap om polymernettverk.

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ProduktnavnModeling and Prediction of Microgel Synthesis: Conversion, Growth and Structure
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