10th International Conference on Physical and Theoretical Chemistry
London, UK
Catherine Vasnetsov
Princeton University, USA
Title: Molecular dynamic modelling of thermo-responsive polymers
Biography
Biography: Catherine Vasnetsov
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 high-performance 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 condition.