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

Sa Hoon Min, Sang Kyu Kwak, Byeong-Su Kim

Research output: Contribution to journalArticle

23 Citations (Scopus)

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.

Original languageEnglish
Pages (from-to)2423-2433
Number of pages11
JournalSoft Matter
Volume11
Issue number12
DOIs
Publication statusPublished - 2015 Mar 28

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globules
coils
Protonation
water
molecules
simulation
Molecules
Water
structural analysis
field theory (physics)
hydration
relaxation time
hydrogen bonds
molecular dynamics
aqueous solutions
Structural analysis
Hydration
Relaxation time
Functional groups
polymers

All Science Journal Classification (ASJC) codes

  • Chemistry(all)
  • Condensed Matter Physics

Cite this

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title = "Atomistic simulation for coil-to-globule transition of poly(2-dimethylaminoethyl methacrylate)",
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.",
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Atomistic simulation for coil-to-globule transition of poly(2-dimethylaminoethyl methacrylate). / Min, Sa Hoon; Kwak, Sang Kyu; Kim, Byeong-Su.

In: Soft Matter, Vol. 11, No. 12, 28.03.2015, p. 2423-2433.

Research output: Contribution to journalArticle

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