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@ARTICLE{Khalaf:902941,
      author       = {Khalaf, Bayan and Hamed, Othman and Jodeh, Shehdeh and Bol,
                      Roland and Hanbali, Ghadir and Safi, Zaki and Dagdag, Omar
                      and Berisha, Avni and Samhan, Subhi},
      title        = {{C}ellulose-{B}ased {H}ectocycle {N}anopolymers:
                      {S}ynthesis, {M}olecular {D}ocking and {A}dsorption of
                      {D}ifenoconazole from {A}queous {M}edium},
      journal      = {International journal of molecular sciences},
      volume       = {22},
      number       = {11},
      issn         = {1422-0067},
      address      = {Basel},
      publisher    = {Molecular Diversity Preservation International},
      reportid     = {FZJ-2021-04694},
      pages        = {6090 -},
      year         = {2021},
      abstract     = {The goal of this work was to develop polymer-based
                      heterocycle for water purification from toxic pesticides
                      such as difenoconazole. The polymer chosen for this purpose
                      was cellulose nanocrystalline (CNC); two cellulose based
                      heterocycles were prepared by crosslinking with 2,6-pyridine
                      dicarbonyl dichloride (Cell-X), and derivatizing with
                      2-furan carbonyl chloride (Cell-D). The synthesized
                      cellulose-based heterocycles were characterized by SEM,
                      proton NMR, TGA and FT-IR spectroscopy. To optimize
                      adsorption conditions, the effect of various variable such
                      as time, adsorbent dose, pH, temperature, and difenoconazole
                      initial concentration were evaluated. Results showed that,
                      the maximum difenoconazole removal percentage was about
                      $94.7\%,$ and $96.6\%$ for Cell-X and Cell-D, respectively.
                      Kinetic and thermodynamic studies on the adsorption process
                      showed that the adsorption of difenoconazole by the two
                      polymers is a pseudo-second order and follows the Langmuir
                      isotherm model. The obtained values of ∆G ° and ∆H
                      suggest that the adsorption process is spontaneous at room
                      temperature. The results showed that Cell-X could be a
                      promising adsorbent on a commercial scale for
                      difenoconazole. The several adsorption sites present in
                      Cell-X in addition to the semi crown ether structure
                      explains the high efficiency it has for difenoconazole, and
                      could be used for other toxic pesticides. Monte Carlo (MC)
                      and Molecular Dynamic (MD) simulation were performed on a
                      model of Cell-X and difenoconazole, and the results showed
                      strong interaction},
      cin          = {IBG-3},
      ddc          = {540},
      cid          = {I:(DE-Juel1)IBG-3-20101118},
      pnm          = {2173 - Agro-biogeosystems: controls, feedbacks and impact
                      (POF4-217)},
      pid          = {G:(DE-HGF)POF4-2173},
      typ          = {PUB:(DE-HGF)16},
      pubmed       = {34200114},
      UT           = {WOS:000660198100001},
      doi          = {10.3390/ijms22116090},
      url          = {https://juser.fz-juelich.de/record/902941},
}