Version 1
: Received: 15 May 2024 / Approved: 15 May 2024 / Online: 15 May 2024 (14:36:47 CEST)
How to cite:
Bourassi, L.; Abidi, R.; MERZOUKI, M.; EL MRANI, M.; BOUAMMALI, H. I.; BOUAMMALI, B.; Touzani, R.; ELFARH, L.; CHALLIOUI, A.; BEN MOUSSA, S.; ALAZHRANI, A. Y. A Molecular Dynamics Examination into How Temperature Influences the Dissolution of Cellulose in an Aqueous Cuprammonium Hydroxide Solution. Preprints2024, 2024051055. https://doi.org/10.20944/preprints202405.1055.v1
Bourassi, L.; Abidi, R.; MERZOUKI, M.; EL MRANI, M.; BOUAMMALI, H. I.; BOUAMMALI, B.; Touzani, R.; ELFARH, L.; CHALLIOUI, A.; BEN MOUSSA, S.; ALAZHRANI, A. Y. A Molecular Dynamics Examination into How Temperature Influences the Dissolution of Cellulose in an Aqueous Cuprammonium Hydroxide Solution. Preprints 2024, 2024051055. https://doi.org/10.20944/preprints202405.1055.v1
Bourassi, L.; Abidi, R.; MERZOUKI, M.; EL MRANI, M.; BOUAMMALI, H. I.; BOUAMMALI, B.; Touzani, R.; ELFARH, L.; CHALLIOUI, A.; BEN MOUSSA, S.; ALAZHRANI, A. Y. A Molecular Dynamics Examination into How Temperature Influences the Dissolution of Cellulose in an Aqueous Cuprammonium Hydroxide Solution. Preprints2024, 2024051055. https://doi.org/10.20944/preprints202405.1055.v1
APA Style
Bourassi, L., Abidi, R., MERZOUKI, M., EL MRANI, M., BOUAMMALI, H. I., BOUAMMALI, B., Touzani, R., ELFARH, L., CHALLIOUI, A., BEN MOUSSA, S., & ALAZHRANI, A. Y. (2024). A Molecular Dynamics Examination into How Temperature Influences the Dissolution of Cellulose in an Aqueous Cuprammonium Hydroxide Solution. Preprints. https://doi.org/10.20944/preprints202405.1055.v1
Chicago/Turabian Style
Bourassi, L., Sana BEN MOUSSA and Abdullah Yahya ALAZHRANI. 2024 "A Molecular Dynamics Examination into How Temperature Influences the Dissolution of Cellulose in an Aqueous Cuprammonium Hydroxide Solution" Preprints. https://doi.org/10.20944/preprints202405.1055.v1
Abstract
Molecular dynamics simulations were performed to examine the impact of temperature (ranging from 250K to 350K) on the structural behavior of cellulose chains when dissolved in an aqueous cuprammonium hydroxide Cuam solvent system. By monitoring the root mean square deviation (RMSD) and radius of gyration (Rg) values at each temperature, we found that the geometric deformation of the cellulose chains changed significantly at T=300K. In contrast, Rg and RMSD values remained stable at temperatures in the range of 250K, 270K and the range of 330K, 350K. Calculating the interaction energy between the solvent and cellulose chains revealed that temperature significantly influences the cellulose dissolution process in the Cuam solvent system and that T=300K is an efficient temperature for its dissolution. The number of intra- and interchain hydrogen bonds was also calculated as a function of temperature, and the analysis confirmed that there is no breakage of these bonds at temperatures below 300 K (i,e: 250K, 270K) and above 310 K (I,e, : 330K and 350K) either between two native chains or between a native chain and another derivative.
Keywords
MD simulation; Temperature Behavior of Cellulose; Cellulose Dissolution; Aqueous cuprammonium hydroxide solution; Hydrogen bonding; Cellulose; The Interaction energy between Cellulose and solvent “Cuam”
Subject
Chemistry and Materials Science, Materials Science and Technology
Copyright:
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
,
,
