Revealing the Interaction Mechanism Stabilizing Crystalline Cellulose Iβ by Molecular Dynamics Simulations

Jiang, Xuewei

doi:10.3993/jfbim00267

Cited by 2 publications

(11 citation statements)

References 18 publications

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“…In addition, many scientists believe that hydrogen bonding is the main stabilizing factor. Our previous work in cellulose Iβ have concluded that hydrogen bonding dominates in intrasheet, while Van der Waals, electrostatic and solvation interactions are of significance in intersheet [21]. But whether the same situation is happenning in cellulose Iα or not deserves our attention.…”

Section: Resultsmentioning

confidence: 90%

“…Different from previous works made on cellulose Iβ and Iα, the polar solvation and nonpolar solvation energy were taken as the research topic [21,22]. The interaction are constituted by four parts: internal energy, Van der Waals, electrostatic and solvation energy.…”

Section: Resultsmentioning

confidence: 99%

“…The situation is same as that of cellulose Iβ, in which the Van der Waals interaction is higher than electrostatic and solvation energy. Besides, according to the research on cellulose Iβ, the solvation and electrostatic energy play a major role in intersheet [21]. Therefore, polar and non-polar solvation energy need to be analysed to see what roles they play in the stability of cellulose Iα.…”

Section: Resultsmentioning

confidence: 99%

“…Heiner attributes the stability of cellulose I to intermolecular Coulomb interactions [18]. Our previous work shows that electrostatic interaction also play a certain role in cellulose Iα and Iβ [21,22]. The nonbonded interactions polar solvation and non-polar solvation should also be taken into account to acquire more comprehensive knowledge of the interaction network in native cellulose.…”

Section: Introductionmentioning

confidence: 99%

“…The nonbonded interactions polar solvation and non-polar solvation should also be taken into account to acquire more comprehensive knowledge of the interaction network in native cellulose. The GLAYCAM 06 force field has been shown to be reasonably reliable in the prediction of structures and energies of saccharide [21,23]. GLYCAM 06 force field is a universal force field for biological macromolecules designed and developed by KIRSCHNER et al [24].…”

Section: Introductionmentioning

confidence: 99%

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Revealing the Weak Interaction Mechanism of Crystalline Cellulose Iα by Molecular Dynamics Simulations

Zhang¹,

Jiang²

2019

JFBI

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According to our previous works on cellulose Iβ and Iα, the weak interactions, though easily ignored, play certain role in the stability mechanism of nature cellulose. These weak interactions should never be ignored or underestimated. In this work, a molecular dynamics study of cellulose Iα was reported to evaluate the weak interactions under various temperatures. The polar and non-polar solvation interactions and hydrogen bonding were taken into account. The Van der Waals, electrostatic, polar solvation and non-polar solvation energy per chain were estimated up to −131.68, −56.38, 29.16 and −41.76 Kcal/mol at room temperature. The weak interactions behaviors of cellulose Iα, including that of the cellulose Iβ and Iα reported previously, were compared. The results indicate that hydrogen bonding contribute obviously for the intrachain stability. The interchain electrostatic interaction maintain a reasonable level under 300 K but decreases rapidly with the ascending of temperature. The polar and non-polar solvation interaction plays an important role not only to interchain under high temperature but also to the intersheet stability. In addition, the hydrogen bonding in intersheet is weaker than that of intrachain and interchain. The result is same as cellulose Iβ that relatively weak hydrogen bonding and strong nonbonded interactions keep the intersheet stability collaboratively.

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Section: Resultsmentioning

confidence: 90%

Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 3 more Smart Citations

Revealing the Weak Interaction Mechanism of Crystalline Cellulose Iα by Molecular Dynamics Simulations

Zhang¹,

Jiang²

2019

JFBI

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Thermal behavior of complex model with the cellulose II and amorphous chain

Chen

Jiang

et al. 2020

J. Theor. Comput. Chem.

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To investigate the thermal behavior of complex model with amorphous region and crystallization region of cellulose II, the structures and properties of cellulose II, amorphous chain and their combined models were studied by molecular dynamics simulation. The results showed that the amorphous chain is more susceptible to temperature than the cellulose II. It can form anti-parallel structure similar to cellulose II at high temperature. In the complex model, one end of the amorphous chain is fixed to form hydrogen bonds with the cellulose II, and the other end is not. At 300[Formula: see text]K, the free part of amorphous chain is approximately perpendicular to the axial direction of the cellulose II. When the temperature increases, the free part of amorphous chain adheres to the surface of cellulose II. The free part of amorphous chain did not form hydrogen bond with the cellulose II. The formation of amorphous chain and surface of the cellulose II is a zipper process at 450[Formula: see text]K. Furthermore, water molecules penetrate into the inter-space of the amorphous and crystalline regions. The probability of hydrogen bonds between water molecules and the complex model was less than 8.21% which explains why cellulose is insoluble in water. These conclusions provide a guiding significance for the dissolution mechanism of cellulose.

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Revealing the Interaction Mechanism Stabilizing Crystalline Cellulose Iβ by Molecular Dynamics Simulations

Cited by 2 publications

References 18 publications

Revealing the Weak Interaction Mechanism of Crystalline Cellulose Iα by Molecular Dynamics Simulations

Revealing the Weak Interaction Mechanism of Crystalline Cellulose Iα by Molecular Dynamics Simulations

Thermal behavior of complex model with the cellulose II and amorphous chain

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