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Molecular Dynamics Simulations Investigation of Structure and Thermodynamic Properties of Symmetric Poly(styrene‐ block ‐acrylic acid) (PS‐ b ‐PAA) Micelle in Salt‐Free Aqueous Solution
Author(s) -
Chockalingam Rajalakshmi,
Natarajan Upendra
Publication year - 2015
Publication title -
macromolecular theory and simulations
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.37
H-Index - 56
eISSN - 1521-3919
pISSN - 1022-1344
DOI - 10.1002/mats.201500033
Subject(s) - solvation , micelle , aqueous solution , molecular dynamics , chemistry , hydrogen bond , enthalpy , acrylic acid , solvation shell , copolymer , thermodynamics , molecule , computational chemistry , organic chemistry , polymer , physics
The structure and thermodynamic aspects of symmetric poly(styrene‐ block ‐acrylicacid)(PS‐ b ‐PAA) copolymer micelle in salt‐free aqueous solution as a function of ionization ( f ) of PAA was probed by molecular dynamics simulations. Quantitative comparison of micelle radius shows that the GROMOS parameter set gives the best agreement with experiment. As f increases, Micelle size increases, attains spherical shape, PS surface area increases, and PAA water hydrogen‐bonds increases. Pair correlation functions and solvation enthalpy show that PS interactions are insensitive to f . Density profiles and solvation enthalpy of PAA–Na + , water–Na + pairs confirm the micelle being in the “osmotic regime” experiments.