Atomistic insight into the role of amine groups in thermoresponsive poly(2-dialkylaminoethyl methacrylate)s

Sa Hoon Min, Sang Kyu Kwak, Byeong Su Kim

Research output: Contribution to journalArticle

3 Citations (Scopus)

Abstract

The role of amine groups in the phase separation of thermoresponsive poly(2-dialkylaminoethyl methacrylate)s with dimethyl-, diethyl-, and diisopropylaminoethyl substituents has been studied by atomistic molecular dynamics simulations. The polymer chains present a more compact conformation at higher temperatures, losing contact with the water molecules. In the vicinity of the amine groups, the exclusion of water molecules increases with the increasing hydrophobicity of the amine moieties above the lower critical solution temperature. In particular, the potential of mean force results suggest that the formation of hydrogen bonding between the amine groups and water molecules involves more entropic contributions at higher temperatures in the cases of the diethylaminoethyl and diisopropylaminoethyl groups. These results provide insight for the rational design of side chains of thermoresponsive polymers for smart materials and devices.

Original languageEnglish
Pages (from-to)219-225
Number of pages7
JournalPolymer
Volume124
DOIs
Publication statusPublished - 2017 Aug 25

Fingerprint

Methacrylates
Amines
Molecules
Water
Polymers
Intelligent materials
Hydrophobicity
Phase separation
Temperature
Conformations
Molecular dynamics
Hydrogen bonds
Computer simulation

All Science Journal Classification (ASJC) codes

  • Organic Chemistry
  • Polymers and Plastics

Cite this

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title = "Atomistic insight into the role of amine groups in thermoresponsive poly(2-dialkylaminoethyl methacrylate)s",
abstract = "The role of amine groups in the phase separation of thermoresponsive poly(2-dialkylaminoethyl methacrylate)s with dimethyl-, diethyl-, and diisopropylaminoethyl substituents has been studied by atomistic molecular dynamics simulations. The polymer chains present a more compact conformation at higher temperatures, losing contact with the water molecules. In the vicinity of the amine groups, the exclusion of water molecules increases with the increasing hydrophobicity of the amine moieties above the lower critical solution temperature. In particular, the potential of mean force results suggest that the formation of hydrogen bonding between the amine groups and water molecules involves more entropic contributions at higher temperatures in the cases of the diethylaminoethyl and diisopropylaminoethyl groups. These results provide insight for the rational design of side chains of thermoresponsive polymers for smart materials and devices.",
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Atomistic insight into the role of amine groups in thermoresponsive poly(2-dialkylaminoethyl methacrylate)s. / Min, Sa Hoon; Kwak, Sang Kyu; Kim, Byeong Su.

In: Polymer, Vol. 124, 25.08.2017, p. 219-225.

Research output: Contribution to journalArticle

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AB - The role of amine groups in the phase separation of thermoresponsive poly(2-dialkylaminoethyl methacrylate)s with dimethyl-, diethyl-, and diisopropylaminoethyl substituents has been studied by atomistic molecular dynamics simulations. The polymer chains present a more compact conformation at higher temperatures, losing contact with the water molecules. In the vicinity of the amine groups, the exclusion of water molecules increases with the increasing hydrophobicity of the amine moieties above the lower critical solution temperature. In particular, the potential of mean force results suggest that the formation of hydrogen bonding between the amine groups and water molecules involves more entropic contributions at higher temperatures in the cases of the diethylaminoethyl and diisopropylaminoethyl groups. These results provide insight for the rational design of side chains of thermoresponsive polymers for smart materials and devices.

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