Atomistic simulation for coil-to-globule transition of poly(2-dimethylaminoethyl methacrylate).
نویسندگان
چکیده
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.
منابع مشابه
Quaternary Ammonium Salts of Poly(N,N-dimethylaminoethyl methacrylate) as an Efficient Antibacterial Agent for Polylactide Textiles
متن کامل
Reentrant coil-to-globule-to-coil transition of a single linear homopolymer chain in a water/methanol mixture.
Both water and methanol are good solvents for poly( N-isopropylacrylamide) (PNIPAM) at room temperature, but strangely not a mixture of them. Using narrowly distributed linear PNIPAM chains (M(w) = 2.6x10(7) g/mol and M(w)/M(n)<1.1), we have, for the first time, observed a coil-to-globule-to-coil transition of a single PNIPAM chain when methanol was gradually added into water. This novel reentr...
متن کاملSynthesis of Thermoresponsive Copolymers Composed of Poly(ethylene glycol) and Poly(N-isopropyl acrylamide) for Cell Encapsulation
Thermoresponsive copolymers of poly(Nisopropyl acrylamide) (PNIPAm) and poly(acrylamide) microgels copolymerized with poly(ethylene glycol)(PEG) chains were synthesized by free-radical photopolymerization. Poly(ethylene glycol) methyl ether methacrylate (PEGMA) macromonomers with varying number-average molecular weights were used (Mn = 300 and 1,000 g/mol). A simple microarray technique coupled...
متن کاملComparison of the Coil-to-Globule and the Globule-to-Coil Transitions of a Single Poly(N-isopropylacrylamide) Homopolymer Chain in Water
Using a newly prepared nearly monodisperse (Mw/Mn < 1.05) high molar mass (Mw ) 1.3 × 107 g/mol) poly(N-isopropylacrylamide) (PNIPAM) sample, we successfully, for the first time, made the conformation of individual PNIPAM chains change from a coil to a fully collapsed thermodynamically stable single chain globule and then back to a coil in an extremely dilute aqueous solution (∼6.7 × 10-7 g/mL)...
متن کاملGlobule-to-Coil Transition of a Single Homopolymer Chain in Solution
Using a nearly monodisperse high molar mass poly(N-isopropylacrylamide) (PNIPAM) sample, we successfully made the conformation change of individual PNIPAM chains from a coil to a fully collapsed stable single chain globule in an extremely dilute aqueous solution, which enabled us to study for the first time the globule-to-coil transition of a single homopolymer chain in solution. A comparison t...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
عنوان ژورنال:
- Soft matter
دوره 11 12 شماره
صفحات -
تاریخ انتشار 2015