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- W2014855963 abstract "Abstract Using molecular dynamics simulations with an OPLS force field, the lower critical solution temperature (LCST) of single‐ and multiple‐chain PNIPAM solutions in water is investigated. The sample containing ten polymer chains shows a sudden drop in size and volume at 305 K. Such an effect is absent in the single‐chain system. Large fluctuations of the physical properties of a short single‐chain prevent any clear detection of the LCST for the chosen model system, at least on the time scale of 200 ns. The results provide evidence that a critical number of PNIPAM monomer units must be present in the simulated system before MD simulations are capable to detect conformational changes unambiguously. magnified image" @default.
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- W2014855963 date "2011-10-25" @default.
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- W2014855963 title "Molecular Dynamics Investigation of the Thermo-Responsive Polymer Poly(<i>N</i>-isopropylacrylamide)" @default.
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- W2014855963 doi "https://doi.org/10.1002/mats.201100071" @default.
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