A continuum-based structural modeling approach for cellulose nanocrystals (CNCs)

Shishehbor, Mehdi; Dri, Fernando L.; Moon, Robert J.; Zavattieri, Pablo

doi:10.1016/j.jmps.2017.11.006

Cited by 26 publications

(18 citation statements)

References 64 publications

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“…(b)] thus increases molecular mobility leading to reducing the stiffness. Shishehbor et al found that hydrogen bonds contribute significantly to the stiffness of cellulose nanocrystals calculated perpendicularly to the polymer chains.…”

Section: Resultsmentioning

confidence: 99%

Effects of Moisture on the Mechanical Properties of Microcrystalline Cellulose and the Mobility of the Water Molecules as Studied by the Hybrid Molecular Mechanics–Molecular Dynamics Simulation Method

Sahputra

Alexiadis

Adams

2019

J Polym Sci B Polym Phys

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A hybrid molecular mechanics–molecular dynamics simulation method has been performed to study the effects of moisture content on the mechanical properties of microcrystalline cellulose (MCC) and the mobility of the water molecules. The specific volume and diffusion coefficient of the water increase with increasing moisture content in the range studied of 1.8–25.5 w/w%, while the Young's modulus decreases. The simulation results are in close agreement with the published experimental data. Both the bound scission and free‐volume mechanisms contribute to the plasticization of MCC by water. The Voronoi volume increases with increasing moisture content. It is related to the free volume and the increase enhances the mobility of the water molecules and thus increases the coefficient of diffusion of the water. Moreover, with increasing moisture content, the hydrogen bonding per water molecule between MCC–water molecules decreases, thus increasing the water mobility and number of free water molecules. © 2019 The Authors. Journal of Polymer Science Part B: Polymer Physics published by Wiley Periodicals, Inc. J. Polym. Sci., Part B: Polym. Phys. 2019, 57, 454–464

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Section: Resultsmentioning

confidence: 99%

Effects of Moisture on the Mechanical Properties of Microcrystalline Cellulose and the Mobility of the Water Molecules as Studied by the Hybrid Molecular Mechanics–Molecular Dynamics Simulation Method

Sahputra

Alexiadis

Adams

2019

J Polym Sci B Polym Phys

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“…Figure 1a shows 3D and cross-section views of the molecular structure for a single CNC particle, formed by stacking of many cellulose chains (β-D glucopyranose) through hydrogen bonding (h-bonding) with reported unit cell parameters of a = 7.784 Å, b = 8.201 Å, c = 10.380 Å, α = 90 • , β = 90 • , γ = 96.55 • , at 293 K [1]. While covalent bond (also called bonded interactions) is the dominant interaction in the chain direction, the interaction between chains is mainly through Van der Waals (VdW) and h-bonding (also called nonbonded interactions) [1,7]. Previous studies suggest that the elastic modulus and strength of CNC in the chain direction ([001]) are mainly associated with covalent bonding, while VdW interactions and h-bonding have the main contributions for those properties in the lateral directions (110 and 1-10) [7,40].…”

Section: The Coarse-grained (Cg) Model For Cellulose Nanocrystals (Cnc)mentioning

confidence: 99%

“…While covalent bond (also called bonded interactions) is the dominant interaction in the chain direction, the interaction between chains is mainly through Van der Waals (VdW) and h-bonding (also called nonbonded interactions) [1,7]. Previous studies suggest that the elastic modulus and strength of CNC in the chain direction ([001]) are mainly associated with covalent bonding, while VdW interactions and h-bonding have the main contributions for those properties in the lateral directions (110 and 1-10) [7,40]. In addition, for the interaction between two or more CNC particles, VdW and h-bonding are the major governing interactions.…”

Section: The Coarse-grained (Cg) Model For Cellulose Nanocrystals (Cnc)mentioning

confidence: 99%

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Mechanical Properties of Cellulose Nanocrystal (CNC) Bundles: Coarse-Grained Molecular Dynamic Simulation

Ramezani

Golchinfar

2019

J. Compos. Sci.

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Cellulose nanocrystals (CNCs) is a promising biodegradable nanomaterial with outstanding physical, chemical, and mechanical properties for many applications. Although aligned CNCs can self-assemble into bundles, their mechanical performance is reduced by interfacial strength between CNCs and a twisted structure. In this paper, we employ developed coarse-grained (CG) molecular dynamic (MD) simulations to investigate the influence of twist and interface energy on the tensile performance of CNC bundles. CNC bundles of different sizes (number of particles) are tested to also include the effect of size on mechanical performance. The effect of interfacial energy and twist on the mechanical performance shows that elastic modulus, strength, and toughness are more sensitive to twisted angle than interfacial energy. In addition, the effect of size on the bundle and twist on their mechanical performance revealed that both size and twist have a significant effect on the results and can reduce the strength and elastic modulus by 75% as a results of covalent bond dissociation. In addition, a comparison of the broken regions for different values of twist shows that by increasing the twist angle the crack propagates in multiple locations with a twisted shape.

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“…Cellulose is a linear polysaccharide, and always forms with high crystallinity ranging from 1 000 to 10 000 [3]. Because of its abundance and sustainability, cellulose has been under investigation since early years of polymer science [4][5][6][7][8][9]. Natural cellulose occurs as two different crystal phases, Iα and Iβ [4,10].…”

Section: Introductionmentioning

confidence: 99%

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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A continuum-based structural modeling approach for cellulose nanocrystals (CNCs)

Cited by 26 publications

References 64 publications

Effects of Moisture on the Mechanical Properties of Microcrystalline Cellulose and the Mobility of the Water Molecules as Studied by the Hybrid Molecular Mechanics–Molecular Dynamics Simulation Method

Effects of Moisture on the Mechanical Properties of Microcrystalline Cellulose and the Mobility of the Water Molecules as Studied by the Hybrid Molecular Mechanics–Molecular Dynamics Simulation Method

Mechanical Properties of Cellulose Nanocrystal (CNC) Bundles: Coarse-Grained Molecular Dynamic Simulation

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

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