pH-dependent conformational properties of poly(alkylacrylic acid)s in good/poor solvents
발표자
홍승빈 (서울대학교)
연구책임자
손창윤 (서울대학교)
공동저자
홍승빈 (서울대학교), 안호현 (서울대학교), 손창윤 (서울대학교)
초록
내용
Poly(alkylacrylic acid)s, including poly(acrylic acid) (PAA) and poly(methacrylic acid) (PMA), are widely employed weak polyelectrolyte in many applications. PAA exhibits an linear α′dependence of pKa and hydrodynamic radius, whereas PMA shows a pKa plateau and non-monotonic increasement of Rg near α′≈0.2, which shows resistance to initial ionization due to a coil to swollen-coil conformational transition. In case of methanol solvent, poorer solvent effect causes chain collapse and enhanced counterion binding, which lead compact conformations. To dealing the long-lasting discussion on the different conformational transition between PMA and PAA in atomistic level, we performed microseconds scale Molecular dynamics simulation. Our results reveal local hydration, side‐chain steric effects, and counterion distributions to understand the titration profiles and Rg anomalies of PAA versus PMA in both aqueous and methanolic environments.