Molecular view of the plasticization process of poly(vinyl) alcohol

Ernesto C. Cortés-Morales
Postdoctoral Researcher
Sarupria Group

Atomistic simulations are useful to address local interaction processes in a variety of materials, examples of this include self-assembly phenomena in polymers and host-guest binding applied to drug delivery and design. When designing simulations while incorporating advanced sampling methods in order to bias the potential energy surface towards pre-set slow collective variables, the simulation improves its efficiency thus allowing the treatment of realistic complex systems. In this work, we will follow the analysis of free energies governing the interactions of complex systems by employing the Artificial Neural Network (ANN) sampling method developed by Sidky and Whitmer. The discussion will highlight the configurational sampling using atomistic simulations of a polymer chain model interacting with different small-weight molecules, representing here the well-known plasticization process. We will focus on conformational and hydrogen-bond structure changes induced in polymer chain globules by the plasticizer molecules, while hypothesizing that hydrogen bonding plays an important role in the incorporation into polymer materials and thus, in the observed mechanical properties. The findings derived from this study showcase physical features relevant to the design of tailored materials, and the methods developed here are intended to be the first part of a robust framework applicable to an assortment of experimental materials designed for industrial purposes.

Ernesto Cortes Morales

 

Start date
Friday, Dec. 17, 2021, 4 p.m.
Location

117/119 Smith Hall and Zoom

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