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A Molecular Dynamics Study of Hydrogen Bonding in Poly(N-isopropylacrylamide)/Water as a Function of Temperature

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Year: 2019
COI code: IRCCE06_038
Paper Language: English

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Authors A Molecular Dynamics Study of Hydrogen Bonding in Poly(N-isopropylacrylamide)/Water as a Function of Temperature

  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 16846-13114, Iran
  Mohammad Reza Moghbeli - Smart Polymers and Nanocomposites Research Group, School of Chemical Engineering, Iran University of Science and Technology (IUST), Tehran

Abstract:

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.

Keywords:

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

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COI code: IRCCE06_038

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Rasouli, Sajad; Seyed Majid Hashemianzadeh & Mohammad Reza Moghbeli, 2019, A Molecular Dynamics Study of Hydrogen Bonding in Poly(N-isopropylacrylamide)/Water as a Function of Temperature, 6th International Conference on Chemical and Chemical Engineering, تهران, دبيرخانه دائمي كنفرانس, https://www.civilica.com/Paper-IRCCE06-IRCCE06_038.htmlInside the text, wherever referred to or an achievement of this article is mentioned, after mentioning the article, inside the parental, the following specifications are written.
First Time: (Rasouli, Sajad; Seyed Majid Hashemianzadeh & Mohammad Reza Moghbeli, 2019)
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Type: state university
Paper No.: 20354
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