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\begin{document}

\title{Molecular simulations on the hydration and underwater oleophobicity of
zwitterionic self-assembled monolayers}



\author[1]{Zheng Chen}%
\author[1]{Mingrui Liao}%
\author[1]{Li-Zhi ZHANG}%
\author[1]{Jian Zhou}%
\affil[1]{South China University of Technology}%


\vspace{-1em}



  
  \date{May 27, 2024}


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\begin{abstract}
Zwitterionic materials have attracted increasing attentions in the
underwater super-oleophobic applications for its strong hydration via
electrostatic interactions. Herein, molecular dynamics simulations were
used to investigate the hydration and underwater oleophobicity of
sulfobetaine-terminated self-assembled monolayers (SB-SAMs) with
different carbon spacer lengths (CSL) between oppositely charged groups
of SB molecules. Simulation results show that the hydration of SB-SAMs
is positively dependent on CSL; the underwater oleophobicity is
strengthened and then weakened with the increase of CSL, reaching
optimal performance when CSL = 3; Adhesion force of oil droplet on
SB-SAMs is inversely correlated with their contact angles, reaching the
minimum value when CSL = 3. Moreover, the addition of NaCl can weaken
the self-association of SB molecules resulted from interactions between
cationic and anionic groups, which promotes hydration and enhances
underwater oleophobicity of SB-SAMs. These results will benefit for the
design of novel zwitterion-based materials for anti-fouling and
oil-water separation applications.%
\end{abstract}%



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\verb`20200627-ChenZ-AIChE - Submission.docx`  available at \url{https://authorea.com/users/340270/articles/467739-molecular-simulations-on-the-hydration-and-underwater-oleophobicity-of-zwitterionic-self-assembled-monolayers}

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