Molecular Dynamics Simulation Evaluating the Hydrophilicity of Nanowollastonite on Cellulose

• Published in: Journal of structural chemistry Vol. 60; no. 9; pp. 1520 - 1527
• Main Authors: Majidi, R., Taghiyari, H. R., Abdolmaleki, D.
• Format: Journal Article
• Language: English
• Published: Moscow Pleiades Publishing 01-09-2019; Springer Nature B.V
• Subjects: Adsorbed water; Adsorption; Atomic; Atomic/Molecular Structure and Spectra; Bonding strength; Cellulose; Chemical bonds; Chemistry; Chemistry and Materials Science; Hydrogen bonds; Hydrophilicity; Inorganic Chemistry; Molecular; Molecular dynamics; Optical and Plasma Physics; Physical Chemistry; Solid State Physics; Surface chemistry; Water chemistry; molecular dynamics simulations; cellulose; mineral materials; water adsorption; hydrogen bonds
• ISSN: 0022-4766; 1573-8779
• DOI: 10.1134/S0022476619090178

To clarify the effect of nanowollastonite on the hydrophilicity of wood and wood-composite, water adsorption on the cellulose surface in the presence of nanowollastonite is investigated using a molecular dynamics method. The simulations reveal the adsorption of nanowollastonite on the cellulose surface. When nanowollastonite-cellulose gets into contact with water molecules, new hydrogen bonds form between nanowollastonite and water molecules. Consequently, the hydrogen bonds between nanowollastonite and the cellulose surface are weakened and eventually broken. As the exposure to water molecules is continued, water molecules rapidly form more hydrogen bonds with cellulose. Close agreement is found between the previous experimental observations and the theoretical results of the present research. It is concluded that nanowollastonite can only decrease the cellulose hydrophilicity for a short time.