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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 simulation for coil-to-globule transition of poly(2-dimethylaminoethyl methacrylate)

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Title
Atomistic simulation for coil-to-globule transition of poly(2-dimethylaminoethyl methacrylate)
Author
Min, Sa HoonKwak, Sang KyuKim, Byeong-Su
Issue Date
2015-03
Publisher
ROYAL SOC CHEMISTRY
Citation
SOFT MATTER, v.11, no.12, pp.2423 - 2433
Abstract
The coil-to-globule transition of poly(2-dimethylaminoethyl methacrylate) (PDMAEMA) in aqueous solution was investigated by all-atomistic molecular dynamics simulations. The polymer consistent force field (PCFF) was applied to the PDMAEMA model with a proper protonation state. The structural analysis indicates a distinct difference in the hydration state of particular functional groups of PDMAEMA as well as in the conformational state of PDMAEMA below and above the lower critical solution temperature (LCST). In particular, by monitoring the motion of water molecules, we observe that water molecules in the vicinity of the carbonyl group are relatively restricted to the motion in the globule state due to the extended relaxation time of hydrogen bonds among water molecules. The degree of protonation was also adjusted to study the effect of protonation on the conformational state of PDMAEMA.
URI
https://scholarworks.unist.ac.kr/handle/201301/11121
URL
http://pubs.rsc.org/en/Content/ArticleLanding/2015/SM/C4SM02242D#!divAbstract
DOI
10.1039/c4sm02242d
ISSN
1744-683X
Appears in Collections:
PHY_Journal Papers
ECHE_Journal Papers
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