Coarse-grained modeling of nanocellulose network towards understanding the mechanical performance

Published on Aug 20, 2020in Extreme Mechanics Letters4.567
· DOI :10.1016/J.EML.2020.100942
Zhaofan Li3
Estimated H-index: 3
(NDSU: North Dakota State University),
Wenjie Xia22
Estimated H-index: 22
(NDSU: North Dakota State University)
Source
Abstract
Abstract Owing to the impressive mechanical properties and renewability, nanocellulose has been increasingly used for the development of lightweight materials in various applications. Here, we present a coarse-grained (CG) modeling study for investigations of mechanical performance of cellulose-based bulk material consisting of disordered cellulose nanocrystals (CNCs), forming a porous network microstructure. The simulation results reveal that increasing density and cohesive interaction between CNCs leads to an increase in shear modulus and yield stress of bulk system, which strongly depends on the cohesive energy density of the system. Notably, by evaluating the local “molecular” stiffness, the bulk CNCs system tends to become more dynamically heterogeneous with increasing density and cohesive interaction, which is similar to glass-forming liquids such as polymers. Such influence on shear modulus and dynamical heterogeneity of bulk CNCs is found to be more pronounced with variation of density, which is likely due to the high rigidity of CNC and high porosity of network microstructure. Our study provides fundamental insights into the mechanical behavior of bulk nanocellulose under the influences of key microstructural and interfacial features, which is crucial to develop an extension of structure–property relationships as established for engineering materials.
📖 Papers frequently viewed together
2020
1 Author (Mehdi Shishehbor)
20175.04Cellulose
4 Authors (Xin Qin, ..., Sinan Keten)
References73
Newest
#1Amirhadi Alesadi (NDSU: North Dakota State University)H-Index: 6
#2Wenjie Xia (NDSU: North Dakota State University)H-Index: 22
Understanding the mechanical behavior of glassy polymers at a fundamental molecular level is of critical importance in engineering and technological applications. Among various molecular parameters...
Source
#1Wenjie Xia (NDSU: North Dakota State University)H-Index: 22
#2Tian Lan (TDCC: Dow Chemical Company)H-Index: 9
Understanding the mechanical properties of nanoconfined polymers is essential in the design of nanostructured soft materials. Here, we investigate the mechanical properties of free-standing polymer thin films by employing an atomistically based coarse-grained (CG) modeling approach. By examining three representative CG polymer models, i.e., polystyrene (PS), poly(methyl methacrylate) (PMMA), and poly(1-ethylcyclopentyl methacrylate) (PECPMA), our results show that the elastic moduli of nanoscale...
Source
#1Qinghua Meng (Xi'an Jiaotong University)H-Index: 8
#2Tiejun Wang (Xi'an Jiaotong University)H-Index: 41
Source
#1Yao Zhang (NU: Northwestern University)H-Index: 9
#2Elizabeth P. DeBenedictis (NU: Northwestern University)H-Index: 7
Last. Sinan Keten (NU: Northwestern University)H-Index: 39
view all 3 authors...
Biomolecular semiflexible polymer networks with persistence lengths well above those of single polymeric chains serve important structural and adhesive roles in biology, biomaterials, food science and many other fields. While relationships between the structure and viscoelasticity of semiflexible polymer networks have been previously investigated, it remains challenging to systematically relate fibril and network properties to cohesive and adhesive properties that govern the function of these ma...
Source
#1Xin Qin (NU: Northwestern University)H-Index: 8
#2Benjamin C. Marchi (NU: Northwestern University)H-Index: 2
Last. Sinan Keten (NU: Northwestern University)H-Index: 39
view all 4 authors...
The Bouligand structure features a helicoidal (twisted plywood) layup of fibers that are uniaxially arranged in-plane and is a hallmark of biomaterials that exhibit outstanding impact resistance. Despite its performance advantage, the underlying mechanisms for its outstanding impact resistance remain poorly understood, posing challenges for optimizing the design and development of bio-inspired materials with Bouligand microstructures. Interestingly, many bio-sourced nanomaterials, such as cellul...
Source
#1Ao Wang (NU: Northwestern University)H-Index: 6
#2Sinan Keten (NU: Northwestern University)H-Index: 39
Amyloid nanofibers, such as curli nanofibers, have proven capable of adhering strongly to abiotic surfaces. However, the adhesive performance of individual nanofibers and the dependence of this performance on physical properties remain to be characterized. We carried out coarse-grained molecular dynamics simulations to determine the detachment mechanisms of single amyloid fibers from surfaces. Taking a generic model inspired from the curli nanofiber subunit CsgA, we discover that the amyloid nan...
Source
Abstract Cellulose nanocrystals (CNCs) is a new family of cellulose materials with outstanding mechanical and chemical properties that have been successfully demonstrated to have potential for many applications. Understanding the mechanical behavior of individual CNCs and their interaction at nanoscale is very important for improving the manufacturing process and mechanical performance of the resulting materials at macroscale. However, due to time and length scale limitations for both, experimen...
Source
#1Wenjie Xia (NDSU: North Dakota State University)H-Index: 22
#2Xin Qin (NU: Northwestern University)H-Index: 8
Last. Sinan KetenH-Index: 39
view all 5 authors...
Understanding and designing nanoscale interfaces are essential to advancing the thermomechanical performance of polymer nanocomposites reinforced by nanocellulose. In this context, it remains to be understood how disorder introduced on the surfaces of crystals as filler materials during extraction and processing influences interfacial adhesion with glassy polymers. Using atomistic molecular dynamics (MD) simulations, here we systematically explore the interfacial adhesion between nanocellulose a...
Source
#1Bharath Natarajan (Georgetown University)H-Index: 17
#2Ajay Krishnamurthy (NIST: National Institute of Standards and Technology)H-Index: 8
Last. Jeffrey W. Gilman (NIST: National Institute of Standards and Technology)H-Index: 51
view all 11 authors...
Source
#1Wenjie Xia (NIST: National Institute of Standards and Technology)H-Index: 22
#2Fernando Vargas-Lara (NIST: National Institute of Standards and Technology)H-Index: 12
Last. Jack F. Douglas (NIST: National Institute of Standards and Technology)H-Index: 92
view all 4 authors...
We explore the structural and dynamic properties of bulk materials composed of graphene nanosheets using coarse-grained molecular dynamics simulations. Remarkably, our results show clear evidence that bulk graphene materials exhibit a fluid-like behavior similar to linear polymer melts at elevated temperatures and that these materials transform into a glassy-like “foam” state at temperatures below the glass-transition temperature (Tg) of these materials. Distinct from an isolated graphene sheet,...
Source
Cited By7
Newest
#1Zhaofan Li (NDSU: North Dakota State University)H-Index: 3
#2Yangchao Liao (NDSU: North Dakota State University)H-Index: 4
Last. Wenjie Xia (NDSU: North Dakota State University)H-Index: 22
view all 5 authors...
Abstract null null Cellulose nanocrystals (CNCs) thin films draw considerable interest in engineering and technological applications due to their excellent mechanical and physical properties associated with dynamic and microstructural features. Here, we employ coarse-grained molecular dynamics (CG-MD) simulations to investigate how the dynamics and microstructure change in the CNC films under tensile deformation. Our results show that the Young’s modulus can be quantitatively predicted by the po...
Source
Source
#1Dongjun Fang (SCUT: South China University of Technology)H-Index: 4
#2Huang Yu (SCUT: South China University of Technology)H-Index: 4
Last. Jinsong Tao (SCUT: South China University of Technology)H-Index: 10
view all 15 authors...
Abstract Polymer-based thermal insulation films are widely utilized to reduce the influence of solar radiation. However, current thermal insulation films face several challenges from poor thermal insulation performance and severe environmental pollution, which are caused by the non-disintegratability of polymer substrates. Here, cellulose nanofiber (CNF)/antimony tin oxide (ATO) hybrid films with and without polyvinyl alcohol (PVA) are presented and they can be used as window thermal barrier fil...
Source
#1Song Zhang (USM: University of Southern Mississippi)H-Index: 17
#2Amirhadi Alesadi (NDSU: North Dakota State University)H-Index: 6
Last. Xiaodan Gu (USM: University of Southern Mississippi)H-Index: 33
view all 18 authors...
Source
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 differ...
Source
#1Anas karuth (NDSU: North Dakota State University)H-Index: 1
#2Amirhadi Alesadi (NDSU: North Dakota State University)H-Index: 6
Last. Bakhtiyor Rasulev (NDSU: North Dakota State University)H-Index: 25
view all 4 authors...
abstract Predicting glass-transition temperature ( T g ) of glass-forming polymers is of critical importance as it governs the thermophysical properties of polymeric materials, such as relaxation dynamics, modulus, specific heat, dielectric properties. The cheminformatics approaches based on machine learning algorithms are becoming very useful in predicting the quantitative relationships between key molecular descriptors and various physical properties of materials. In this work, we developed a ...
Source
#1Mehdi Shishehbor (Purdue University)H-Index: 9
#2Hyeyoung Son (Purdue University)H-Index: 2
Last. Pablo D. Zavattieri (Purdue University)H-Index: 38
view all 6 authors...
Abstract The mechanical properties of cellulose nanocrystal (CNC) films critically depend on many microstructural parameters such as fiber length distribution (FLD), fiber orientation distribution (FOD), and the strength of the interactions between the fibers. In this paper, we use our coarse-grained molecular model of CNC to study the effect of length and orientation distribution and attractions between CNCs on the mechanical properties of neat CNCs. The effect of misalignment of a 2D staggered...
Source
#1Teng Li (UMD: University of Maryland, College Park)H-Index: 62
Abstract The ever-advancing modern world has been accompanied by rising grand challenges, from energy crisis, to environmental pollution, to access to clean water, and to curbing carbon emission. Never before has the world faced such a need for sound scientific knowledge and expertise, to better understand and tackle these rising global challenges. Natural and sustainable resources that are abundant on Earth hold great promise as solutions to these grand challenges. The EML Webinar on 29 July 20...
Source
This website uses cookies.
We use cookies to improve your online experience. By continuing to use our website we assume you agree to the placement of these cookies.
To learn more, you can find in our Privacy Policy.