The DFT calculations were instrumental in elucidating the electronic structure, revealing an increasing trend in chemical stability among the QCS variants: propyl trimethyl ammonium chitosan (C) < oxy propyl trimethyl ammonium chitosan (B) < 2-hydroxy propyl trimethyl ammonium chitosan (A) at hydration levels (HL) of 0 and 3.
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Atomistic Modeling of Quaternized Chitosan Head Groups: Insights into Chemical Stability and Ion Transport for Anion Exchange Membrane Applications.
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