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Cellulose and Pectic Polysaccharides01:15

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 Every plant cell has a cell wall that protects the cell, provides structural support, and gives the cell shape. Cellulose, the main structural component of the plant cell wall, makes up over 30% of plant matter. It is the most abundant organic compound on earth.  Cellulose is an unbranched polysaccharide composed of linear chains of glucose molecules linked by β (1→4) glycosidic bonds.
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Carbohydrates are an essential part of the diet in humans and animals. Grains, fruits, and vegetables are natural sources of carbohydrates that provide energy to the body, particularly through glucose, a simple sugar that is a component of starch and an ingredient in many staple foods. The stoichiometric formula (CH2O)n, where n is the number of carbons in the molecule represents carbohydrates. In other words, the ratio of carbon to hydrogen to oxygen is 1:2:1 in carbohydrate molecules. This...
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Molecular modeling analyses of functionalized cellulose.

Hend A Ezzat1, Nayera M El-Sayed2, Dina Shehata3

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Functionalizing cellulose with graphene oxide (GO) significantly enhances its electronic properties and stability. This makes cellulose a promising material for advanced applications like flexible sensors and corrosion protection.

Keywords:
ATR-FTIRCelluloseDFT: B3LYP/3-21 g**GONanocomposite

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Area of Science:

  • Materials Science
  • Computational Chemistry
  • Nanotechnology

Background:

  • Cellulose functionalization is key for advanced applications like flexible sensors.
  • Understanding cellulose's electronic properties requires computational modeling.

Purpose of the Study:

  • To investigate the effects of functionalizing cellulose with various groups and graphene oxide (GO) on its properties.
  • To identify an optimal computational model for predicting cellulose's vibrational spectra.

Main Methods:

  • Utilized Hartree Fock (HF) and Density Functional Theory (DFT) calculations, specifically DFT: B3LYP/3-21 g**.
  • Analyzed electronic properties, reactivity, and stability using Molecular Electrostatic Potential (MESP) and Total Dipole Moment (TDM).
  • Characterized the Cellulose-GO composite using Attenuated Total Reflection Fourier Transform Infrared (ATR-FTIR) spectroscopy.

Main Results:

  • Cellulose functionalized with GO (Cellulose-GO) exhibited the lowest bandgap energy (0.1687 eV).
  • DFT calculations accurately predicted experimental vibrational spectra.
  • ATR-FTIR confirmed interaction between cellulose and GO via the OH group, showing a new band at 1710 cm⁻¹.

Conclusions:

  • Graphene oxide functionalization enhances cellulose's electrical properties, responsiveness, and stability.
  • Cellulose-GO composites show potential for flexible electronics and corrosion protection.
  • Computational modeling provides accurate predictions for material functionalization studies.