Molecular dynamics of dissolution of a 36-chain cellulose Iβ microfibril at different temperatures above the critical pressure of water

Bregado, Jurgen Lange; Tavares, Frederico W.; Secchi, Argimiro Resende; Segtovich, Iuri Soter Viana

doi:10.1016/j.molliq.2021.116271

Cited by 10 publications

(2 citation statements)

References 73 publications

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“…However, when increasing the temperature in the range of 265 to 283 K the interaction between urea and cellulose decreases suggesting that urea molecules are forming an inclusive layer around the cellulose chain, thereby reinforcing the dissolution of cellulose in the urea-containing solvent mixture by minimizing self-interactions among cellulose chains. In the same theme, Bregado et al [40], examined the effect of temperature on dissollution of a 36-chain cellulose Iβ micro-fibril crystal model at 25 MPa in the range of temperature between 298 to 660 K. The results of this MD investigation showed that the cellulose chains dissolved completely at temperatures close to 600 K. The mechanism of the cellulose dissolution starts between 560 K and 580 K where the initial hydration layer separates from the outer chains situated on the hydrophilic planes through hydrogen bond interactions, which promotes the relaxation of the crystal lattice. Both effects potentially contribute to the advantageous dissolution of cellulose in compressed water.…”

Section: Introductionmentioning

confidence: 90%

A Molecular Dynamics Examination into How Temperature Influences the Dissolution of Cellulose in an Aqueous Cuprammonium Hydroxide Solution

Bourassi,

Abidi,

MERZOUKI

et al. 2024

Preprint

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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.

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Section: Introductionmentioning

confidence: 90%

A Molecular Dynamics Examination into How Temperature Influences the Dissolution of Cellulose in an Aqueous Cuprammonium Hydroxide Solution

Bourassi,

Abidi,

MERZOUKI

et al. 2024

Preprint

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“…The stability of cellulose molecular chains is maintained by the high-density intramolecular and intermolecular hydrogen bond networks formed between the abundant hydroxyl groups on their structural units (Hirosawa et al 2017;Zhou et al 2022), and this internal hydrogen bond network is one of the main reasons for cellulose resistance to dissolution or enzymatic hydrolysis (Bregado et al 2021;Bering et al 2022). The intramolecular and intermolecular hydrogen bond interaction networks of cellulose in the cellulose Iβ form are shown in Fig.…”

Section: Hydrogen Bond Changes In Cellulosementioning

confidence: 99%

The bidirectional regulation mechanism of NMMO concentration change on cellulose dissolution and regeneration

Deng

Zhou

Fang

et al. 2023

Preprint

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The dissolution and regeneration process of cellulose molecules in NMMO aqueous solution was studied by molecular dynamics (MD) simulation. The effect of the concentration of NMMO aqueous solution on the structure of cellulose was discussed. During the simulation process, the aggregation structure of cellulose molecules changed significantly, and experienced the dissolution process and regeneration process. During the dissolution of cellulose, the NMMO aqueous solution penetrates into the cellulose bundle from the cellulose O2-H2-O6 direction. NMMO around O6, O3 and O2 plays a vital role in the dissolution of cellulose. NMMO destroys the hydrogen bonds between the intra-chains of cellulose, thus making cellulose dissolved in the solvent. During the regeneration process, the concentration of NMMO aqueous solution decreased, and water molecules around the acetal oxygen atom increased, which destroyed the hydrogen bond between NMMO and cellulose, and made the cellulose single chain form aggregates. Although it eventually aggregated into cellulose bunches structure, the hydrogen bond of regenerated cellulose lacked regularity, which affected the stability of the regenerated cellulose structure.

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Combined impact of moisture and temperature on cellulose nanocrystal interface degradation by molecular dynamics simulation

Li,

et al. 2024

Wood Sci Technol

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Molecular dynamics of dissolution of a 36-chain cellulose Iβ microfibril at different temperatures above the critical pressure of water

Cited by 10 publications

References 73 publications

A Molecular Dynamics Examination into How Temperature Influences the Dissolution of Cellulose in an Aqueous Cuprammonium Hydroxide Solution

A Molecular Dynamics Examination into How Temperature Influences the Dissolution of Cellulose in an Aqueous Cuprammonium Hydroxide Solution

The bidirectional regulation mechanism of NMMO concentration change on cellulose dissolution and regeneration

Combined impact of moisture and temperature on cellulose nanocrystal interface degradation by molecular dynamics simulation

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