1. Investigation on the Interaction between Cellulosic Paper and Organic Acids Based on Molecular Dynamics
- Author
-
Wenbing Zhu, Mengzhao Zhu, and Chao Gu
- Subjects
Models, Molecular ,Pharmaceutical Science ,02 engineering and technology ,Molecular Dynamics Simulation ,01 natural sciences ,Article ,Analytical Chemistry ,lcsh:QD241-441 ,chemistry.chemical_compound ,Molecular dynamics ,Adsorption ,lcsh:Organic chemistry ,organic acids ,0103 physical sciences ,Drug Discovery ,Organic Chemicals ,Physical and Theoretical Chemistry ,Cellulose ,010302 applied physics ,chemistry.chemical_classification ,Molecular Structure ,Organic Chemistry ,021001 nanoscience & nanotechnology ,crystalline cellulose ,molecular dynamics ,Hildebrand solubility parameter ,Models, Chemical ,Solubility ,chemistry ,Chemical engineering ,adsorption ,Chemistry (miscellaneous) ,Cellulosic ethanol ,Molecular Medicine ,0210 nano-technology ,Acids ,Hydrophobic and Hydrophilic Interactions ,Algorithms ,Organic acid - Abstract
Organic acid is an important factor that accelerates the aging of cellulosic insulation materials. In this study, the interactions between cellulose and five acids, representative of what may be found in an aging transformer, were studied using molecular dynamics. The adsorption process of the five acids onto the surface of crystalline cellulose shows that the three low molecular acids are more readily adsorbed onto cellulose than the two high molecular acids. The deformation and adsorption energies of the acids all increase with an increase in molecular weight when they are stably interacting with cellulose. However, the differences between adsorption energies and deformation energies are positive for the three low molecular acids, whereas they are negative for the two high molecular acids. This indicates that the attachments onto cellulose of low molecular acids are considerably more stabilized than those of the high molecular acids. This is consistent with the experimental results. Furthermore, based on the calculated solubility parameters of acids, the experimental result that the three low molecular acids are to a large degree absorbed onto the cellulose, whereas the two high molecular acids remain in the oil, was theoretically elucidated using the theory of similarity and intermiscibility.
- Published
- 2020