Molecular Dynamics Simulations of Concentrated and Dilute Aqueous Solutions of Poly(N-Isopropylacrylamide) Using a Modified OPLS-AA Model DOI
Takuma Yagasaki, Nobuyuki Matubayasi

The Journal of Physical Chemistry B, Journal Year: 2025, Volume and Issue: unknown

Published: May 15, 2025

We perform molecular dynamics (MD) simulations of aqueous poly(N-isopropylacrylamide) (PNIPAM) solutions using the OPLS-AA model and its modified version in combination with TIP4P/2005 water model. The original underestimates demixing temperature concentrated coil-globule transition dilute solutions, whereas reproduces both. It was reported that from globule state to coil never occurred MD This problem is avoided by because fast near temperature, which higher for than ∼60 K. distribution functions two structural order parameters calculated well equilibrated trajectories clearly show not a discontinuous first-order transition, as suggested previous studies, but continuous predicted mean field theory. also find effect polymer-polymer hydrogen bonding on aggregated polymer chains less significant assumed experimental studies.

Language: Английский

Molecular Dynamics Simulations of Concentrated and Dilute Aqueous Solutions of Poly(N-Isopropylacrylamide) Using a Modified OPLS-AA Model DOI
Takuma Yagasaki, Nobuyuki Matubayasi

The Journal of Physical Chemistry B, Journal Year: 2025, Volume and Issue: unknown

Published: May 15, 2025

We perform molecular dynamics (MD) simulations of aqueous poly(N-isopropylacrylamide) (PNIPAM) solutions using the OPLS-AA model and its modified version in combination with TIP4P/2005 water model. The original underestimates demixing temperature concentrated coil-globule transition dilute solutions, whereas reproduces both. It was reported that from globule state to coil never occurred MD This problem is avoided by because fast near temperature, which higher for than ∼60 K. distribution functions two structural order parameters calculated well equilibrated trajectories clearly show not a discontinuous first-order transition, as suggested previous studies, but continuous predicted mean field theory. also find effect polymer-polymer hydrogen bonding on aggregated polymer chains less significant assumed experimental studies.

Language: Английский

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