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Kwak, Sang Kyu
Kyu’s MolSim Lab @ UNIST
Research Interests
  • Molecular modeling and simulation, statistical thermodynamics, molecular physics

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

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Title
Atomistic insight into the role of amine groups in thermoresponsive poly(2-dialkylaminoethyl methacrylate)s
Author
Min, Sa HoonKwak, Sang KyuKim, Byeong-Su
Keywords
Thermoresponsive polymer; LCST; MD simulation; Amine group
Issue Date
201708
Publisher
ELSEVIER SCI LTD
Citation
POLYMER, v.124, no., pp.219 - 225
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.
URI
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DOI
http://dx.doi.org/10.1016/j.polymer.2017.07.073
ISSN
0032-3861
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SNS_Journal Papers
ECHE_Journal Papers

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