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\begin{document}

\title{A multiscale method for the effective selection of an eco-efficient
solvent for the direct hydration of cyclohexene}



\author[1]{Xiaoda Wang}%
\author[1]{Yuqing Zhao}%
\author[1]{Lumin Han}%
\author[2]{Ling Li}%
\author[3]{Tony Kiss}%
\affil[1]{Fuzhou University}%
\affil[2]{Affiliation not available}%
\affil[3]{Delft University of Technology}%


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  \date{June 12, 2024}


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\begin{abstract}
A rational multiscale method is proposed for selecting an economical and
sustainable solvent for the direct hydration of cyclohexene. At the
molecular scale, liquid-liquid phase equilibrium was estimated using
group contribution methods to rapidly screen the potential solvent
candidates from a range of organics using a novel evaluation index. At
the reactor scale, these candidates were experimentally investigated to
pick out the solvents that could significantly improve the conversion,
without introducing side reactions and deactivating the catalyst. At the
process scale, the total annual cost and CO2 emission were calculated to
evaluate the eco-efficiency. Using this new multiscale method,
acetophenone was selected as an eco-efficient solvent from over 100
organics, resulting in the reduction of TAC by 7.8\% and CO2 emission by
16.9\% in the production process. Also, acetophenone led to the increase
of cyclohexanol yield from 12.3\% to 27.6\% without the occurrence of
side reactions or catalyst deactivation.%
\end{abstract}%



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