Journal of Advanced Chemical Engineering

Molecular dynamic modelling of thermo-responsive polymers

Joint Event 19^th European Organic Chemistry Congress 10^th International Conference on Physical and Theoretical Chemistry

November 07, 2023 | Webinar

Catherine Vasnetsov and Victor Vasnetsov

Princeton University, USA Caribbean Environmental Development Institute, USA

Posters & Accepted Abstracts: J Adv Chem Eng

Abstract:

Statement of the Problem: Thermo-responsive polymers attract significant interest in academic and applied chemistry fields, improving effectiveness in drug delivery within human organs. Underlying mechanisms governing their functionality in practical scenarios are very complex, requiring better understanding of their behavior at a molecular level. Our research was focused on investigating co-solvency in long-chain polymers using the Flory-Huggins mean field theory. By employing Monte Carlo molecular simulations on the highperformance computing platforms of Princeton University, we accurately simulated polymer-solvent interactions under various energetic conditions. Methodology and Theoretical Orientation: Our research was based on theoretical frameworks of field theory and statistical mechanics to develop an initial computer model in predicting polymer behavior through spinodal graphs and ternary plots. Afterwards molecular dynamic simulations were conducted and supplemented with machine learning techniques to model real-life polymers behavior under a range of different conditions. Findings: The following radius of gyration plot of Figure 1 shows these epsilon values in terms of energetic parameter chi (X). The polymer seemed to be right at the interface of the two non-miscible solvent phases. Outcomes depend on difference in energy interactions between monomers and various solvents that could be observed mostly experimentally, also extrapolated in some cases and then incorporated in comprehensive machine learning simulations. Conclusion and Significance: These simulations present a more rigorous analysis of the Flory-Huggins free energy theory. With very low (0.0-0.1) and very high (0.9-1.0) volume fractions of the cosolvent, lower radii of gyration were observed, linking with a poorer miscibility. With moderate cosolvent volume fractions, higher radii of gyration were observed, associating with a higher miscibility. Obtained computational results will be validated by much more focused laboratory experiments, guided by our computer model.

Biography :

Catherine Vasnetsov is focused on interface of chemistry and biology, and she developed her expertise in application of advanced computational methods to modeling complex biopolymers. Recognizing the limitations of existing computer models, Catherine has turned to Victor Vasnetsov for a deeper understanding of field theory as a tool to derive new insights and enhance the accuracy of predictions. The authors devised a rigorous method to validate initial predictions using experimental data, thus ensuring the practical relevance of the research work.