New Patchy Particle Model with Anisotropic Patches for Molecular Dynamics Simulations: Application to a Coarse-Grained Model of Cellulose Nanocrystal

Rolland, Nicolas; Mehandzhiyski, Aleksandar Y.; Garg, Mohit; Linares, Mathieu; Zozoulenko, Igor

doi:10.1021/acs.jctc.0c00259

Cited by 14 publications

(16 citation statements)

References 108 publications

(206 reference statements)

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“…Nowadays, atomistic modeling of cellulose nanocrystals has been used to complement experimental measurements. Computer simulations help to predict self-assembly as well as mechanical, energetic, thermal, and structural features of cellulosic nanomaterials and provide a fundamental understanding of the atomic-scale origins of these characteristics [ 10 , 11 , 12 , 13 , 14 , 15 , 16 ]. Models have been employed to predict some CNC properties including the most frequently reported mechanical ones [ 17 , 18 ].…”

Section: Introductionmentioning

confidence: 99%

Molecular Dynamics Simulation of Polyacrylamide Adsorption on Cellulose Nanocrystals

et al. 2020

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Classical molecular dynamics simulations of polyacrylamide (PAM) adsorption on cellulose nanocrystals (CNC) in a vacuum and a water environment are carried out to interpret the mechanism of the polymer interactions with CNC. The structural behavior of PAM is studied in terms of the radius of gyration, atom–atom radial distribution functions, and number of hydrogen bonds. The structural and dynamical characteristics of the polymer adsorption are investigated. It is established that in water the polymer macromolecules are mainly adsorbed in the form of a coil onto the CNC facets. It is found out that water and PAM sorption on CNC is a competitive process, and water weakens the interaction between the polymer and CNC.

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Section: Introductionmentioning

confidence: 99%

Molecular Dynamics Simulation of Polyacrylamide Adsorption on Cellulose Nanocrystals

et al. 2020

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“…Up to now, we described the most commonly used mapping schemes for the CG modeling of polysaccharides, with a main focus on cellulose models. However, in the recent years, several standalone models with different mapping philosophies than the ones described above, have been developed [41,[54][55][56]60,61]. Wu et al [56] developed a CG model similar to the one that they used earlier for α-1,3-glucans, [62] to the directional hydrogen bonding of cellulose chains.…”

Section: Figurementioning

confidence: 99%

“…Recently, several CG models for cellulose nanofibers were developed where the whole part of the nanofiber including many glucose units are mapped into one CG bead [54,55,60]. The supra coarse-grained (sCG) model [54] (Figure 2c) uses seven beads to map the entire cross-section of the 36 chain-model of the cellulose nanofiber.…”

Section: Figurementioning

confidence: 99%

“…Another mesoscopic model for CNC was developed by Rolland et al [55]. This model is an extension of the Kern-Frenkel patchy particle model [63] where one CG bead represents a cross-section of 36 chain-model of a CNC with eight glucose units along the axial direction (Figure 2e).…”

Section: Figurementioning

confidence: 99%

“…The bonded and non-bonded interactions in the model were parameterized against atomistic MD simulations, including the bond and angle distributions and potentials of mean forces, respectively. It should be noted that the patchy particle models have great [56], 2020, American Chemical Society (ACS) (b) [41], 2012, American Chemical Society (ACS) (c) [54] 2020 Springer, (d) [60] 2020 Elsevier and (e) [55] 2020, American Chemical Society (ACS). CNC: cellulose nanocrystal, AA: all-atom.…”

Section: Figurementioning

confidence: 99%

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A Review of Cellulose Coarse-Grained Models and Their Applications

Mehandzhiyski

Zozoulenko

2021

Polysaccharides

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Cellulose is the most common biopolymer and widely used in our daily life. Due to its unique properties and biodegradability, it has been attracting increased attention in the recent years and various new applications of cellulose and its derivatives are constantly being found. The development of new materials with improved properties, however, is not always an easy task, and theoretical models and computer simulations can often help in this process. In this review, we give an overview of different coarse-grained models of cellulose and their applications to various systems. Various coarse-grained models with different mapping schemes are presented, which can efficiently simulate systems from the single cellulose fibril/crystal to the assembly of many fibrils/crystals. We also discuss relevant applications of these models with a focus on the mechanical properties, self-assembly, chiral nematic phases, conversion between cellulose allomorphs, composite materials and interactions with other molecules.

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Nanocellulose and Its Interface: On the Road to the Design of Emerging Materials

Bettotti

Scarpa

2021

Adv Materials Inter

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The interest in the hierarchical structure, the multi-scale organization, and the properties of cellulose has long been the prerogative of botanists and plant physiologists. The last decade has witnessed the potential of a top-down approach to take apart cellulose-based raw materials into their micro-and nano-sized building blocks and to use them to design and fabricate functional materials and devices with new and, in some cases, outstanding properties. At present, cellulose is not only one of the main constituents of the plant and bacterial kingdom, it is also an important component of materials and manufactured goods, such as paper, textiles, or food additives. Depending on the extent of the scale down process, the fragments have variable size and in this review are collectively indicated as nanocellulose (NC). Although the interfacial properties of NC are always mentioned and recognized to contribute significantly to NC behavior, there is still room for reviewing the several recent reports highlighting the role of the interaction at the interface. In this scenario, the interface driven performances of some advanced NC-based materials are gaining in importance. This review aims at providing an overview of the most advanced of them, such as the Pickering emulsions, the supercapacitors, the drug crystallizing capsules, the nanowood.In nature, cellulose is synthesized by plants and also by some bacterial strains which can polymerize the glucose residues into linear β − 1, 4 −glucan chains. Once extracellularly secreted, the chains assemble, crystallize (the degree of crystallinity is up to 90%), and form nanostructures called bacterial nanocellulose (BNC) which in turn assemble forming microfibrils. Different from plant tissues where cellulose is embedded in a heterogeneous macrostructure, bacterial secretions are made of pure cellulose and are considered an excellent source of NC. [2] However, due to the large availability of cellulose from wood or other lowcost vegetable sources such as agriculture wastes, plant cellulose is the most common material for NC production. Several strategies for the preparation of NC have been reported. [3] A popular production route uses a pretreatment to introduce negative charges by 2,2,6,6-tetramethylpiperidine-1-oxyl (TEMPO) mediated oxidation followed by a mechanical disintegration. [4] The behavior of NC has been largely studied, and it is well assessed that when NC colloidal suspensions are dried, they form flexible and transparent films with multifunctional properties. [5] These properties, first of all, depend on the degree of fibrillation of the colloidal NC. [6] Conversely, in aqueous solutions, NC Nanocellulose has several unique properties that render it a versatile mate rial with possible uses in a broad spectrum of applications. Nanocellulose is proved to form stable colloidal suspensions with interesting rheological properties, assemble in soft hydrogels of tunable porosity, compact dried films. Suggested or already current applications of these systems are in the f...

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New Patchy Particle Model with Anisotropic Patches for Molecular Dynamics Simulations: Application to a Coarse-Grained Model of Cellulose Nanocrystal

Cited by 14 publications

References 108 publications

Molecular Dynamics Simulation of Polyacrylamide Adsorption on Cellulose Nanocrystals

Molecular Dynamics Simulation of Polyacrylamide Adsorption on Cellulose Nanocrystals

A Review of Cellulose Coarse-Grained Models and Their Applications

Nanocellulose and Its Interface: On the Road to the Design of Emerging Materials

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