A Review of Cellulose Coarse-Grained Models and Their Applications

Mehandzhiyski, Aleksandar Y.; Zozoulenko, Igor

doi:10.3390/polysaccharides2020018

Cited by 17 publications

(3 citation statements)

References 72 publications

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“…Thus, models, which combine several atoms into a so-called bead or super atom, are often developed to simulate more extensive systems at larger time scales. Such models are referred to as coarse-grained (CG) models, and numerous CG models have been developed to study cellulose, CNCs, and fibers in recent years (Mehandzhiyski and Zozoulenko 2021).…”

Section: Introductionmentioning

confidence: 99%

Martini 3 model of surface modified cellulose nanocrystals: investigation of aqueous colloidal stability

2022

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The Martini coarse-grained force field is one of the most popular coarse-grained models for molecular dynamics (MD) modelling in biology, chemistry, and material science. Recently, a new force field version, Martini 3, had been reported with improved interaction balance and many new bead types. Here, we present a new cellulose nanocrystal (CNC) model based on Martini 3. The calculated CNC structures, lattice parameters, and mechanical properties reproduce experimental measurements well and provide an improvement over previous CNC models. Then, surface modifications with COO− groups and interactions with Na+ ions were fitted based on the atomistic MD results to reproduce the interactions between surface-modified CNCs. Finally, the colloidal stability and dispersion properties were studied with varied NaCl concentrations and a good agreement with experimental results was found. Our work brings new progress toward CNC modelling to describe different surface modifications and colloidal solutions that were not available in previous coarse-grained models. Graphical abstract

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Section: Introductionmentioning

confidence: 99%

Martini 3 model of surface modified cellulose nanocrystals: investigation of aqueous colloidal stability

2022

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“…For this method, groups of atoms, for example, glucose residues, are represented by single particles called “beads” that are assigned appropriate physical properties, many in the form of mathematical equations, to mimic the properties of interest for the study. A recent review of CG models of cellulose ( Mehandzhiyski and Zozoulenko, 2021 ) surveyed the use of this method to investigate cellulose structure, aggregation, and modifications by chemical and enzymatic treatments ( Asztalos et al, 2012 ; Bellesia et al, 2012 ; López et al, 2015 ; Mehandzhiyski et al, 2020 ; Mehandzhiyski and Zozoulenko, 2021 ). As described in more detail in the next section, a CG model that included cellulose was recently developed to explore the molecular basis of the elasticity and plasticity of a primary cell wall ( Zhang et al, 2021c ).…”

Section: Cell Wall Models: Relating Structure To Mechanics and Polyme...mentioning

confidence: 99%

Building an extensible cell wall

Cosgrove

2022

Plant Physiology

142

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This article recounts, from my perspective of four decades in this field, evolving paradigms of primary cell wall structure and the mechanism of surface enlargement of growing cell walls. Updates of the structures, physical interactions, and roles of cellulose, xyloglucan, and pectins are presented. This leads to an example of how a conceptual depiction of wall structure can be translated into an explicit quantitative model based on molecular dynamics methods. Comparison of the model’s mechanical behavior with experimental results provides insights into the molecular basis of complex mechanical behaviors of primary cell wall and uncovers the dominant role of cellulose–cellulose interactions in forming a strong yet extensible network.

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“…The primary element found in the cell walls of green plants is referred to as the main component (Kumar-Gupta et al, 2019). Cellulose is made of α-D-glucopyranose units (AGU) that are connected to β-glucosidic bond (Mehandzhiyski and Zozoulenko, 2021). Four types of cellulose derivatives that can be used as edible films include carboxymethyl cellulose (CMC), methyl cellulose (MC), hydroxypropyl cellulose (HPMC), and hydropropyl cellulose (HPC) (Bourtoom, 2008).…”

Section: Cellulose and Derivativesmentioning

confidence: 99%

Edible Film for Food Packaging

Nurjanah,

Umam,

Pambudi

2023

JST

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The purpose of this review article is to provide information about edible film, materials used, manufacturing methods, application for food packaging, and opportunities for future benefits of edible film. The method used by the author in reviewing this article, is by reading various journals from other authors and write the conclude using author own language. The conclusion is, edible film has potential to replace plastics (synthetic polymers) as food packaging. The ingredients used for edible film production are hydrocolloid (protein, polysaccharides, and alginates), lipid (polysaccharides, and alginates) and composite (mix of hydrocolloid and lipid). The methods for edible film production are wet process and dry process. Edible film can be used as food packaging, including cheese, meat, fish, vegetables, and fruit. Prospect of edible film has the potential to increase in the future because people are realizing the importance of reducing food waste with ecofriendly material as food packaging.

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A Review of Cellulose Coarse-Grained Models and Their Applications

Cited by 17 publications

References 72 publications

Martini 3 model of surface modified cellulose nanocrystals: investigation of aqueous colloidal stability

Martini 3 model of surface modified cellulose nanocrystals: investigation of aqueous colloidal stability

Building an extensible cell wall

Edible Film for Food Packaging

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