Sajad Rasouli - Smart Polymers and Nanocomposites Research Group, School of Chemical Engineering, Iran University of Science and Technology (IUST), Tehran
Seyed Majid Hashemianzadeh - Molecular Simulation Research Lab, Department of Chemistry, Iran University of Science and Technology (IUST), Tehran ۱۶۸۴۶-۱۳۱۱۴, Iran
Mohammad Reza Moghbeli - Smart Polymers and Nanocomposites Research Group, School of Chemical Engineering, Iran University of Science and Technology (IUST), Tehran

In this study, the variation of hydrogen bonds number (NHB) between the amide moiety of Poly(N-isopropylacrylamide) (PNIPAm) and water was measured at different temperatures in PNIPAm/water solution via molecular dynamics (MD) simulations. The constructed model of water solution contained a single PNIPAm chain with 32 monomers at a dilute concentration regime. The calculation procedure was accomplished from below to above the PNIPAm lower critical solution temperature (LCST), 305 K. This study was performed to consider the influence of temperature on the intermolecular interaction behaviors between the chain and water at the adjacent of each other.

Poly(N-isopropylacrylamide), PNIPAm, Molecular dynamics simulation, Dilute polymer solution, Hydrogen bonds.