Molecular Dynamics Study of A Water Soluble, Upper Critical Solution Temperature Polymer

Abstract

Thermo-responsive polymers have been the subject of research in academic and applied science over the past few decades. Among them, water-soluble thermo-responsive polymers draw most attention because water is the most common solvent for inorganic and living systems. The key property of thermo-responsive polymers is the change of its solubility in water due to change of temperature. Using molecular dynamics simulations with different force fields, water models and partial atomic charges assignment methods, the upper critical solution temperature polymer in water was investigated. To investigate the molecular mechanism for the UCST behavior, molecular dynamic simulation was used along with poly (n-acryloyl glycinamide) (poly (NAGA)), a non-ionic homopolymer exhibiting the UCST behavior.